2489
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2489
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2489
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2489
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2489
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2489
common name: 3,4-dihydroxybenzoic acid geranyl ester
smiles: O=C(OC/C=C(C)/CC/C=C(C)/C)C1=CC(O)=C(O)C=C1
part of metabolic class: Aromatic derivatives

2522
type: Compound
has descriptors: 2522
is identified by: 2522
common name: 4-O-geranyl-3-hydroxybenzoic acid
smiles: O=C(C1=CC(O)=C(C=C1)OC/C=C(CC/C=C(C)/C)\C)O
part of metabolic class: Aromatic+acid

2523
type: Compound
has descriptors: 2523
is identified by: 2523
common name: 3-O-geranyl-4-hydroxybenzoic acid
smiles: OC1=C(OC/C=C(C)/CC/C=C(C)/C)C=C(C(O)=O)C=C1
part of metabolic class: Aromatic+acid

2524
type: Compound
has descriptors: 2524
is identified by: 2524
common name: p-hydroxybenzoic acid-geranyl ester
smiles: OC1=CC=C(C(OC/C=C(C)/CC/C=C(C)/C)=O)C=C1
part of metabolic class: Aromatic derivatives

2525
type: Compound
has descriptors: 2525
is identified by: 2525
common name: p-O-geranyl-benzoic acid
smiles: O=C(O)C1=CC=C(OC/C=C(C)/CC/C=C(C)/C)C=C1
part of metabolic class: Aromatic+acid

2526
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2526
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2526
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2526
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2526
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2526
common name: 4-O-E-caffeoylquinic acid methyl ester
part of metabolic class: Phenylpropanoids

2527
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2527
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2527
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2527
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2527
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2527
common name: Dendryol F
part of metabolic class: Aromatic derivatives

2528
type: Compound
has descriptors: 2528
is identified by: 2528
common name: Quercetin-3-O-β-D-galactoside, Hyperin
part of metabolic class: Flavonol

2529
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2529
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2529
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2529
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2529
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2529
common name: Quercetin-3-O-β-D-xylopyranoside; Reynoutrin
part of metabolic class: Flavonol

2530
type: Compound
has descriptors: 2530
is identified by: 2530
common name: Rel-(1R,4S)-7-hydroxycalamenene
part of metabolic class: Sesquiterpenoid

2531
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2531
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2531
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2531
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2531
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2531
common name: astilbin; Rel-(2R, 3R)-dihydroquercetin-3-O-±-L-rhamnoside
part of metabolic class: Flavonoids

2532
type: Compound
has descriptors: 2532
is identified by: 2532
common name: Rel-(7S,7S,8R,8R)-sesamin; (+)-sesamin
part of metabolic class: Lignoids

2533
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2533
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2533
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2533
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2533
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2533
common name: Rel-(7S,7S,8R,8R)-methylpiperitol; (+)-kubosin
part of metabolic class: Lignoids

2534
type: Compound
has descriptors: 2534
is identified by: 2534
common name: Rel-(7S,7'S,8R,8'R)-eudesmin, (+)-eudesmin; (+)-Pinoresinol dimethyl ether
part of metabolic class: Lignoids

2535
type: Compound
has descriptors: 2535
is identified by: 2535
common name: magnolin
part of metabolic class: Lignoids

2536
type: Compound
has descriptors: 2536
is identified by: 2536
common name: 7'-multijuguinone
smiles: OC1=C(N=C(C=C1)CCCCCCC(CCCCC)=O)C
part of metabolic class: Pyridine+alkaloid

2537
type: Compound
has descriptors: 2537
is identified by: 2537
common name: 12'-hydroxy-7'-multijuguinone
smiles: OC1=C(C)N=C(CCCCCCC(CCCCCO)=O)C=C1
part of metabolic class: Pyridine+alkaloid

2539
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2539
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2539
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2539
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2539
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2539
common name: (Z)-piplartine; 8(Z)-N-(12,13, 14-trimethoxycinnamoyl)- 3-pyridin-2-one
smiles: O=C(N2CCC=CC2=O)/C=C\C1=CC(OC)=C(OC)C(OC)=C1
part of metabolic class: Alkaloids

2540
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2540
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2540
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2540
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2540
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2540
common name: (E)-piplartine
smiles: COC1=C(OC)C(OC)=CC(/C=C/C(N2CCC=CC2=O)=O)=C1
part of metabolic class: Alkaloids

2541
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2541
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2541
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2541
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2541
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2541
common name: 8,9-dihydropiplartine; N-(12,13,14-trimethoxydihydrocinnamoyl)-Δ3-pyridin-2-one
part of metabolic class: Alkaloids

2542
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2542
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2542
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2542
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2542
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2542
common name: Piperine
smiles: O=C(N3CCCCC3)/C=C/C=C/C1=CC(OCO2)=C2C=C1
part of metabolic class: Alkaloids

2543
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2543
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2543
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2543
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2543
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2543
common name: 10,11-dihydropiperine; Δα,β-dihydropiperine
smiles: O=C(N3CCCCC3)/C=C/CCC1=CC(OCO2)=C2C=C1
part of metabolic class: Alkaloids

2546
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2546
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2546
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2546
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2546
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2546
common name: 4,5-dihydropiperlonguminine; Piperlonguminine
smiles: O=C(/C=C/CCC2=CC1=C(C=C2)OCO1)NCC(C)C
part of metabolic class: Alkaloids

2547
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2547
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2547
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2547
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2547
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2547
common name: Fagaramide
smiles: O=C(/C=C/C2=CC1=C(C=C2)OCO1)NCC(C)C
part of metabolic class: Alkaloids

2548
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2548
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2548
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2548
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2548
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2548
common name: Pellitorine
smiles: CCCCC/C=C/C=C/C(NCC(C)C)=O
part of metabolic class: Alkaloids

2704
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2704
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2704
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2704
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2704
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2704
common name: Methyl (E)-6,7,8-trimethoxycinnamate
smiles: COC1=C(OC)C(OC)=CC(/C=C/C(OC)=O)=C1
part of metabolic class: Phenylpropanoids

2705
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2705
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2705
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2705
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2705
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2705
common name: Tetrahydropiplartine
part of metabolic class: Alkaloids

2706
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2706
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2706
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2706
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2706
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2706
common name: Tetrahydropiperine
smiles: O=C(N3CCCCC3)CCCCC1=CC(OCO2)=C2C=C1
part of metabolic class: Alkaloids

2707
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2707
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2707
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2707
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2707
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2707
common name: Tetrahydropellitorine
smiles: CCCCCCCCCC(NCC(C)C)=O
part of metabolic class: Alkaloids

2708
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2708
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2708
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2708
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2708
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2708
common name: Piperic acid
smiles: OC(/C=C/C=C/C1=CC(OCO2)=C2C=C1)=O
part of metabolic class: Aromatic derivatives

2709
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2709
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2709
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2709
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2709
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2709
common name: 3,4,5-trimethoxycinnamic acid
smiles: COC1=C(OC)C(OC)=CC(/C=C/C(O)=O)=C1
part of metabolic class: Phenylpropanoids

2710
type: Compound
has descriptors: 2710
is identified by: 2710
common name: 3,4-dihydro-5-hydroxy-2,7-dimethyl-8-(2''-methyl-2''-butenyl)-2-(4'-methyl-1',3'-pentadienyl)-2H-1-benzopyran-6-carboxylic acid
smiles: OC1=C2C(O[C@](/C=C/C=C(C)/C)(C)CC2)=C(C/C=C(C)/C)C(C)=C1C(O)=O
part of metabolic class: Chromane

2714
type: Compound
has descriptors: 2714
is identified by: 2714
common name: Peperobtusin A
smiles: OC2=C1C(O[C@](C)(CC1)/C=C/C=C(C)/C)=C(C(C)=C2)C/C=C(C)\C
part of metabolic class: Chromane

2715
type: Compound
has descriptors: 2715
is identified by: 2715
common name: Clusifoliol
smiles: CC1=C(C/C=C(C)/C)C(O)=C2C(OC(/C=C/C=C(C)/C)(C)CC2)=C1
part of metabolic class: Chromane

2716
type: Compound
has descriptors: 2716
is identified by: 2716
common name: 2-Episesalatin
part of metabolic class: Lignoids

2717
type: Compound
has descriptors: 2717
is identified by: 2717
common name: Sesartemin
part of metabolic class: Lignoids

2718
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2718
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2718
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2718
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2718
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2718
common name: Isoswertisin-4'-methyl-ether-2''α-L-rhamnoside
part of metabolic class: Flavone

2719
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2719
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2719
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2719
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2719
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2719
common name: Isoswertisin-2''α1-L-rhamnoside
part of metabolic class: Flavone

2723
type: Compound
has descriptors: 2723
is identified by: 2723
common name: Methyl (3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylate
part of metabolic class: Phenylpropanoids

2724
type: Compound
has descriptors: 2724
is identified by: 2724
common name: Nitensidine D
smiles: C\C(CC/C=C(C)\C)=C/C/N=C(N)\N
part of metabolic class: Alkaloids

2730
type: Compound
has descriptors: 2730
is identified by: 2730
common name: Nitensidine E
smiles: NC1=NCCC(C)(N1)/C=C/C=C(C)/C
part of metabolic class: Alkaloids

2731
type: Compound
has descriptors: 2731
is identified by: 2731
common name: Pterogynine
smiles: N=C(N)N(C/C=C(C)\C)C/C=C(C)/C
part of metabolic class: Alkaloids

2732
type: Compound
has descriptors: 2732
is identified by: 2732
common name: Pterogynidine
smiles: N=C(NC/C=C(C)/C)NC/C=C(C)\C
part of metabolic class: Alkaloids

2733
type: Compound
has descriptors: 2733
is identified by: 2733
common name: Galegine
smiles: N=C(N)NC/C=C(C)/C
part of metabolic class: Alkaloids

2734
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2734
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2734
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2734
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2734
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2734
common name: (-)-Cassine
part of metabolic class: Piperidine+alkaloid

2735
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2735
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2735
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2735
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2735
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2735
common name: Rutin, quercetin-3-O-rutinoside
part of metabolic class: Flavonol

2739
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2739
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2739
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2739
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2739
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2739
common name: Casearin X; (1R*,3S*,5S*,6aR*,7S*,8S*,10R*,10aR*)-1-(Acetyloxy)-3,5,6,6a,7,8,9,10-octahydro-10-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]naphtho[1,8a-c]furan-3,5-diyl Dibutanoate
part of metabolic class: Diterpenoid

2740
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2740
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2740
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2740
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2740
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2740
common name: Casearin B; (1R*,3S*,5S*,6aS*,7R*,8R*,9S*,10S*,10aR*)-1,3,10-Tris(acetyloxy)-3,5,6,6a,7,8,9,10-octahydro-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]naphtho[1,8a-c]furan-9-yl Butanoate
part of metabolic class: Diterpenoid

2741
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2741
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2741
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2741
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2741
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2741
common name: Casearin D; (1R*,3S*,5S*,6aR*,7R*,8R*,9S*,10S*,10aR*)-1-(Acetyloxy)-3,5,6,6a,7,8,9,10-octahydro-5,10-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]naphtho[1,8a-c]furan-3,9-diyl Dibutanoate
part of metabolic class: Diterpenoid

2742
type: Compound
has descriptors: 2742
is identified by: 2742
common name: Casearin L; (1R*,3S*,5S*,6aR*,7R*,8R*,9S*,10S*,10aR*)-1,10-Bis(acetyloxy)-3,5,6,6a,7,8,9,10-octahydro-9-hydroxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]naphtho[1,8a-c]-furan-3-yl Butanoate
part of metabolic class: Diterpenoid

2743
type: Compound
has descriptors: 2743
is identified by: 2743
common name: Casearin O; (1R*,3S*,5S*,6aR*,7R*,8R*,9S*,10S*,10aR*)-1,10-Bis(acetyloxy)-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-3,9-diyl Dibutanoate
part of metabolic class: Diterpenoid

2744
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2744
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2744
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2744
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2744
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2744
common name: Caseargrewiin F; (1R*,3S*,5S*,6aR*,7S*,8R*,10R*,10aR*)-1,3-Bis(acetyloxy)-3,5,6,6a,7,8,9,10-octahydro-10-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]naphtho[1,8a-c]furan-5-yl Butanoate
part of metabolic class: Diterpenoid

2745
type: Compound
has descriptors: 2745
is identified by: 2745
common name: Casearin X Dialdehyde; (2R*,4aS*,5S*,7R*,8R*,8aS*)-4,4a-Diformyl-1,2,4a,5,6,7,8,8a-octahydro-5-hydroxy-7,8-dimethyl-8-[(2Z)-3-methylpenta-2,4-dien-1-yl]naphthalen-2-yl Butanoate
part of metabolic class: Diterpenoid

2746
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2746
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2746
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2746
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2746
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2746
common name: Corilagin
part of metabolic class: Aromatic derivatives

2747
type: Compound
has descriptors: 2747
is identified by: 2747
common name: Ethyl 3,4,5-trihydroxybenzoate; Ethyl gallate
smiles: OC1=C(O)C(O)=CC(C(OCC)=O)=C1
part of metabolic class: Aromatic derivatives

2748
type: Compound
has descriptors: 2748
is identified by: 2748
common name: Kaempferitrin
part of metabolic class: Flavonol

2749
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2749
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2749
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2749
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2749
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2749
common name: Caseobliquin A
part of metabolic class: Diterpenoid

2750
type: Compound
has descriptors: 2750
is identified by: 2750
common name: Caseobliquin B
part of metabolic class: Diterpenoid

2751
type: Compound
has descriptors: 2751
is identified by: 2751
common name: Rel-6β-hydroxyzuelanin-2β-benzoate
part of metabolic class: Diterpenoid

2752
type: Compound
has descriptors: 2752
is identified by: 2752
common name: Rel-2α-hydroxyzuelanin-6β-benzoate
part of metabolic class: Diterpenoid

2753
type: Compound
has descriptors: 2753
is identified by: 2753
common name: 2β-Hydroxyzuelanin-6β-cinnamate
part of metabolic class: Diterpenoid

2756
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2756
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2756
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2756
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2756
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2756
common name: Rel-(6S,9S)-roseoside
part of metabolic class: Terpenes

2758
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2758
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2758
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2758
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2758
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2758
common name: Vitexin 2''-O-β-glucopyranoside
part of metabolic class: Flavone

2760
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2760
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2760
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2760
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2760
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2760
common name: Apigenin 8-C-β-D-glucopyranoside
part of metabolic class: Flavone

2762
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2762
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2762
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2762
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2762
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2762
common name: Orientin
part of metabolic class: Flavone

2763
type: Compound
has descriptors: 2763
is identified by: 2763
common name: 3-(benzo[d][1,3]dioxol-5-yl)-2-oxo-2H-chromene-6,7-diyl diacetate

2764
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2764
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2764
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2764
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2764
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2764
common name: 5-hydroxy-7,3',4'-trimethoxy-flavone
part of metabolic class: Flavone

2765
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2765
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2765
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2765
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2765
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2765
common name: Velutin
part of metabolic class: Flavone

2766
type: Compound
has descriptors: 2766
is identified by: 2766
common name: Dihydrocubebin
part of metabolic class: Lignoids

2767
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2767
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2767
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2767
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2767
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2767
common name: 4-Nerolidilcatechol
smiles: C/C(C)=C/CC/C(C)=C/CCC(C)(C1=CC(O)=C(O)C=C1)C=C
part of metabolic class: Sesquiterpenoid

2768
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2768
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2768
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2768
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2768
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2768
common name: β-amyrin
part of metabolic class: Triterpenoid

2771
type: Compound
has descriptors: 2771
is identified by: 2771
common name: Taraxerol acetate
part of metabolic class: Triterpenoid

2772
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2772
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2772
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2772
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2772
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2772
common name: Lupenone
part of metabolic class: Triterpenoid

2773
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2773
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2773
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2773
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2773
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2773
common name: β-amyrenone
part of metabolic class: Triterpenoid

2774
type: Compound
has descriptors: 2774
is identified by: 2774
common name: Germanicone
part of metabolic class: Triterpenoid

2775
type: Compound
has descriptors: 2775
is identified by: 2775
common name: Campesterol
part of metabolic class: Steroids

2776
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2776
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2776
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2776
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2776
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2776
common name: Stigmasterol
part of metabolic class: Steroids

2777
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2777
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2777
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2777
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2777
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2777
common name: β-Sitosterol
part of metabolic class: Steroids

2778
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2778
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2778
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2778
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2778
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2778
common name: Piperyline, N-[10-(13,14-methylenedioxyphenyl)-7(E),9(E)-pentadienoyl]-pyrrolidine
smiles: O=C(N3CCCC3)/C=C/C=C/C1=CC=C2C(OCO2)=C1
part of metabolic class: Alkaloids

2779
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2779
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2779
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2779
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2779
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2779
common name: 4,5-dihydropiperyline
smiles: O=C(N3CCCC3)/C=C/CCC1=CC(OCO2)=C2C=C1
part of metabolic class: Alkaloids

2780
type: Compound
has descriptors: 2780
is identified by: 2780
common name: Tetrahydropiperyline, N-[10-(13,14-methylenedioxyphenyl)-pentanoyl]-pyrrolidine
smiles: O=C(N3CCCC3)CCCCC1=CC=C2C(OCO2)=C1
part of metabolic class: Alkaloids

2781
type: Compound
has descriptors: 2781
is identified by: 2781
common name: Rel-(7R,8S,7'S,8'S)-4-hydroxy-4',5'-methylenedioxy-3,5,3'-trimethoxy-7,7'-epoxylignan
part of metabolic class: Lignoids

2782
type: Compound
has descriptors: 2782
is identified by: 2782
common name: Rel-(7R,8S,7'S,8'S)-4',5'-methylenedioxy-3,4,5,3'-tetramethoxy-7,7'-epoxylignan
part of metabolic class: Lignoids

2783
type: Compound
has descriptors: 2783
is identified by: 2783
common name: Rel-(7R,8S,7'S,8'S)-4'-hydroxy-3,4,5,3',5'-pentamethoxy-7,7'-epoxylignan
part of metabolic class: Lignoids

2784
type: Compound
has descriptors: 2784
is identified by: 2784
common name: Rel-(7R,8S,7'S,8'S)-4,5,4',5'-dimethylenedioxy-3,3'-dimethoxy-7,7'-epoxylignan
part of metabolic class: Lignoids

2785
type: Compound
has descriptors: 2785
is identified by: 2785
common name: Rel-(7R,8S,7'S,8'S)-9-hydroxy-4',5'-methylenedioxy-3,4,5,3'-tetramethoxy-7,7'-epoxylignan
part of metabolic class: Lignoids

2789
type: Compound
has descriptors: 2789
is identified by: 2789
common name: Pristimerin; 20α-3-hydroxy-2-oxo-24-nor-friedela-1-10,3,5,7-tetraen-carboxylic acid-29-methylester
part of metabolic class: Triterpenoid

2790
type: Compound
has descriptors: 2790
is identified by: 2790
common name: Pimara-7,15-dien-3β-ol
part of metabolic class: Diterpenoid

2791
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2791
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2791
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2791
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2791
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2791
common name: (S)-MPA-4'-epichaetoviridin A
part of metabolic class: Polyketides

2796
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2796
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2796
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2796
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2796
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2796
common name: Xuxuarine Eα
part of metabolic class: Triterpenoid

2797
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2797
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2797
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2797
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2797
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2797
common name: Xuxuarine Eβ
part of metabolic class: Triterpenoid

2798
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2798
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2798
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2798
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2798
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2798
common name: Pristimerin dicyanophenalenedione
part of metabolic class: Triterpenoid

2800
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2800
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2800
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2800
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2800
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2800
common name: Strictosidine
part of metabolic class: Indole+alkaloid

2802
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2802
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2802
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2802
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2802
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2802
common name: 5α-carboxystrictosidine
part of metabolic class: Indole+alkaloid

2803
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2803
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2803
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2803
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2803
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2803
common name: Isovallesiachotamine
part of metabolic class: Indole+alkaloid

2804
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2804
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2804
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2804
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2804
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2804
common name: Vallesiachotamine
smiles: [H][C@]1(C[C@]([H])4/C(CO)=C/C)C3=C(C2=CC=CC=C2N3)CCN1C=C4C(OC)=O
part of metabolic class: Indole+alkaloid

2805
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2805
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2805
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2805
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2805
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2805
common name: Turbinatine
part of metabolic class: Indole+alkaloid

2806
type: Compound
has descriptors: 2806
is identified by: 2806
common name: 3,4-dehydro-strictosidine
part of metabolic class: Indole+alkaloid

2807
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2807
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2807
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2807
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2807
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2807
common name: 3,4-dehydrostrictosidine acid
part of metabolic class: Indole+alkaloid

2808
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2808
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2808
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2808
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2808
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2808
common name: Strictosidine acid
part of metabolic class: Indole+alkaloid

2809
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2809
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2809
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2809
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2809
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2809
common name: Cordifoline
part of metabolic class: Indole+alkaloid

2810
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2810
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2810
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2810
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2810
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2810
common name: Deoxycordifoline
part of metabolic class: Indole+alkaloid

2811
type: Compound
has descriptors: 2811
is identified by: 2811
common name: Harman-3-carboxylic acid
smiles: OC(C3=CC2=C(C(C)=N3)NC1=CC=CC=C12)=O
part of metabolic class: Indole+alkaloid

2812
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2812
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2812
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2812
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2812
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2812
part of metabolic class: Iridoid

2813
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2813
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2813
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2813
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2813
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2813
part of metabolic class: Iridoid

2814
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2814
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2814
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2814
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2814
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2814
part of metabolic class: Iridoid

2815
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2815
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2815
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2815
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2815
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2815
part of metabolic class: Iridoid

2816
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2816
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2816
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2816
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2816
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2816
part of metabolic class: Iridoid

2817
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2817
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2817
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2817
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2817
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2817
part of metabolic class: Iridoid

2818
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2818
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2818
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2818
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2818
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2818
part of metabolic class: Iridoid

2819
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2819
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2819
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2819
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2819
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2819
common name: Sweroside
part of metabolic class: Iridoid

2820
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2820
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2820
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2820
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2820
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2820
common name: 6β-hydroxy-7-epigardoside methyl ester
part of metabolic class: Iridoid

2821
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2821
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2821
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2821
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2821
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2821
common name: 3β-O-[α-L-rhamnopyranosyl-(1→2)-O-β-D-glucopyranosyl-(1→2)-O-β-D-glucopyranosyl]-28-O-β-D-glucopyranoside pomolate
part of metabolic class: Triterpenoid

2822
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2822
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2822
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2822
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2822
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2822
common name: Shanzhiside methyl ester
part of metabolic class: Iridoid

2823
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2823
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2823
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2823
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2823
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2823
common name: Ixoside
part of metabolic class: Iridoid

2824
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2824
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2824
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2824
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2824
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2824
common name: 3,4,5-trimethoxyphenyl 1-O-β-D-apiofuranosyl-(1→6)-O-β-D-glucopyranoside
part of metabolic class: Aromatic derivatives

2825
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2825
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2825
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2825
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2825
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2825
common name: Pterogynoside; Kaempferol-3-O-(3''-O-4'''-methylgallate-α-L-rhamnoside)
part of metabolic class: Flavonol

2826
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2826
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2826
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2826
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2826
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2826
common name: Kaempferol
part of metabolic class: Flavonol

2827
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2827
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2827
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2827
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2827
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2827
common name: Afzelin, 3-O-α-rhamnosyl kaempferol
part of metabolic class: Flavonol

2828
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2828
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2828
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2828
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2828
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2828
common name: Quercetin
part of metabolic class: Flavonol

2829
type: Compound
has descriptors: 2829
is identified by: 2829
common name: Isoquercitrin, Quercetin-3-O-β-D-glucoside
part of metabolic class: Flavonol

2830
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2830
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2830
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2830
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2830
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2830
common name: Nitensoside A; Sorbifolin 6-O-α-rhamnopyranosyl(1'''→6'')-β-glucopyranoside
part of metabolic class: Flavone

2831
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2831
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2831
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2831
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2831
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2831
common name: Nitensoside B; Pedalitin 6-O-α-rhamnopyranosyl(1'''→6'')-β-glucopyranoside
part of metabolic class: Flavone

2832
type: Compound
has descriptors: 2832
is identified by: 2832
common name: Sorbifolin
part of metabolic class: Flavone

2833
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2833
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2833
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2833
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2833
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2833
common name: Sorbifolin 6-O-β-glucopyranoside
part of metabolic class: Flavone

2834
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2834
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2834
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2834
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2834
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2834
common name: Pedalitin
part of metabolic class: Flavone

2835
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2835
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2835
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2835
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2835
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2835
common name: Pedalin, pedalitin 6-O-β -glucopyranoside
part of metabolic class: Flavone

2836
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2836
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2836
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2836
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2836
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2836
common name: 3-O-β-D-(6'-methyl)-glucopyranosyl-28-O-β-D-glucopyranosyl-oleanate
part of metabolic class: Triterpenoid

2837
type: Compound
has descriptors: 2837
is identified by: 2837
common name: Oleanolic acid 3-sophoroside
part of metabolic class: Triterpenoid

2838
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2838
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2838
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2838
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2838
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2838
common name: Oleanolic acid
part of metabolic class: Triterpenoid

2839
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2839
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2839
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2839
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2839
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2839
common name: Lupeol
part of metabolic class: Triterpenoid

2841
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2841
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2841
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2841
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2841
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2841
common name: Caffeic acid
smiles: OC(/C=C/C1=CC(O)=C(C=C1)O)=O
part of metabolic class: Phenylpropanoids

2845
type: Compound
has descriptors: 2845
is identified by: 2845
common name: Ferulic acid
smiles: OC(/C=C/C1=CC(OC)=C(C=C1)O)=O
part of metabolic class: Phenylpropanoids

2847
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2847
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2847
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2847
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2847
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2847
common name: Sinapic acid
smiles: OC(/C=C/C1=CC(OC)=C(O)C(OC)=C1)=O
part of metabolic class: Phenylpropanoids

2849
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2849
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2849
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2849
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2849
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2849
common name: Chlorogenic acid
part of metabolic class: Phenylpropanoids

2851
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2851
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2851
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2851
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2851
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2851
common name: Gallic acid; 3,4,5-trihydroxybenzoic acid
smiles: OC1=CC(C(O)=O)=CC(O)=C1O
part of metabolic class: Aromatic+acid

2852
type: Compound
has descriptors: 2852
is identified by: 2852
common name: taxifolin
part of metabolic class: Flavanol

2860
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2860
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2860
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2860
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2860
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2860
common name: Ourateacatechin
part of metabolic class: Flavanol

2861
type: Compound
has descriptors: 2861
is identified by: 2861
common name: Quercetin 3-O-sophoroside
part of metabolic class: Flavonol

2862
type: Compound
has descriptors: 2862
is identified by: 2862
common name: 6α-acetoxymanoyl oxide
part of metabolic class: Diterpenoid

2863
type: Compound
has descriptors: 2863
is identified by: 2863
common name: 6α-malonyloxymanoyl oxide
part of metabolic class: Diterpenoid

2864
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2864
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2864
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2864
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2864
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2864
common name: 6α-malonyloxy-n-butyl ester manoyl oxide
part of metabolic class: Diterpenoid

2865
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2865
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2865
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2865
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2865
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2865
common name: Betulinic acid
part of metabolic class: Steroids

2866
type: Compound
has descriptors: 2866
is identified by: 2866
common name: 6-methoxyeugenin
smiles: COC2=C(OC)C(O)=C1C(C=C(C)OC1=C2)=O
part of metabolic class: Aromatic+Polyketide

2867
type: Compound
has descriptors: 2867
is identified by: 2867
common name: (2S)-2-methyl-8-(3"-methylbut-2"-enyl)-2-(4'-methylpent-3'-enyl)-2H-chromene-6-carboxylic acid
smiles: OC(C1=CC(C/C=C(C)/C)=C(O[C@](CC/C=C(C)/C)(C)C=C2)C2=C1)=O
part of metabolic class: Chromene

2868
type: Compound
has descriptors: 2868
is identified by: 2868
common name: 2,2-dimethyl-2H-chromene-6-carboxylic acid
smiles: OC(C2=CC=C1OC(C)(C=CC1=C2)C)=O
part of metabolic class: Chromene

2869
type: Compound
has descriptors: 2869
is identified by: 2869
common name: Methyl-2,2-dimethyl-2H-chromene-6-carboxylate
smiles: O=C(C2=CC=C1OC(C)(C=CC1=C2)C)OC
part of metabolic class: Chromene

2870
type: Compound
has descriptors: 2870
is identified by: 2870
common name: Methyl-8-hydroxy-2,2-dimethyl-2H-chromene-6-carboxylate
smiles: O=C(OC)C1=CC(O)=C(OC(C)(C)C=C2)C2=C1
part of metabolic class: Chromene

2871
type: Compound
has descriptors: 2871
is identified by: 2871
common name: Methyl-2,2-dimethyl-8-(3'-methylbut-2'-enyl)-2H-chromene-6-carboxylate
smiles: CC2(C)OC1=C(C/C=C(C)/C)C=C(C(OC)=O)C=C1C=C2
part of metabolic class: Chromene

2872
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2872
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2872
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2872
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2872
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2872
common name: (2S)-8-Isopentyl-2-methyl-2-(4'-methylpentyl)chroman-6-carboxylic acid
part of metabolic class: Chromane

2873
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2873
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2873
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2873
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2873
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2873
common name: (2S)-Methyl-2-methyl-8-(3"-methylbut-2"-enyl)-2-(4'-methylpent-3'-enyl)-2H-chromene-6-carboxylate
smiles: O=C(OC)C1=CC(C/C=C(C)/C)=C(O[C@](CC/C=C(C)/C)(C)C=C2)C2=C1
part of metabolic class: Chromane

2874
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2874
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2874
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2874
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2874
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2874
common name: (2S)-Methyl-8-isopentyl-2-methyl-2-(4'-methylpentyl)chroman-6-carboxylate
part of metabolic class: Chromane

2875
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2875
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2875
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2875
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2875
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2875
common name: Methyl-2,2-dimethylchroman-6-carboxylate
smiles: O=C(C2=CC=C1OC(C)(CCC1=C2)C)OC
part of metabolic class: Chromane

2876
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2876
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2876
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2876
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2876
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2876
common name: Methyl-8-hydroxy-2,2-dimethylchroman-6-carboxylate
smiles: O=C(OC)C1=CC(O)=C(OC(C)(C)CC2)C2=C1
part of metabolic class: Chromane

2877
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2877
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2877
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2877
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2877
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2877
common name: Methyl-2,2-dimethyl-8-(3'-methylbut-2'-enyl)chroman-6-carboxylate
smiles: O=C(OC)C1=CC(C/C=C(C)/C)=C(OC(C)(C)CC2)C2=C1
part of metabolic class: Chromane

2878
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2878
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2878
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2878
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2878
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2878
common name: Methyl-8-(ethanoyloxy)-2,2-dimethyl-2H-chromene-6-carboxylate
part of metabolic class: Chromene

2879
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2879
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2879
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2879
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2879
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2879
common name: Myricetin
part of metabolic class: Flavonol

2880
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2880
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2880
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2880
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2880
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2880
common name: Quercitrin, 3-O-α-rhamnosylquercetin
part of metabolic class: Flavonol

2881
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2881
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2881
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2881
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2881
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2881
common name: Myricetrin, 3-O-α-rhamnosylmyricetin
part of metabolic class: Flavonol

2882
type: Compound
has descriptors: 2882
is identified by: 2882
common name: (+)-11α-Hydroxyerythravine
part of metabolic class: Alkaloids

2883
type: Compound
has descriptors: 2883
is identified by: 2883
common name: (+)-Erythravine
part of metabolic class: Alkaloids

2884
type: Compound
has descriptors: 2884
is identified by: 2884
common name: (+)-α-Hydroxyerysotrine
part of metabolic class: Alkaloids

2885
type: Compound
has descriptors: 2885
is identified by: 2885
common name: (-)-Spectaline
part of metabolic class: Piperidine+alkaloid

2886
type: Compound
has descriptors: 2886
is identified by: 2886
common name: (-)-3-O-acetyl-spectaline
part of metabolic class: Piperidine+alkaloid

2887
type: Compound
has descriptors: 2887
is identified by: 2887
common name: N-tert-Butoxycarbonyl-2-(R)-methyl-6-(S )-(tetradecyl-13'-one)-piperidin-3-(R)-ol
part of metabolic class: Piperidine+alkaloid

2888
type: Compound
has descriptors: 2888
is identified by: 2888
common name: 2-(R)-Methyl-6-(S)-(tetradecyl-13'-one)-3-(R)-O-tert-butoxycarbonyl-piperidine
part of metabolic class: Piperidine+alkaloid

2889
type: Compound
has descriptors: 2889
is identified by: 2889
common name: 2-(R)-Methyl-6-(S)-(tetradecyl-13'-one)-3(R)-O-tert-butyldimethylsilyl-piperidine
part of metabolic class: Piperidine+alkaloid

2890
type: Compound
has descriptors: 2890
is identified by: 2890
common name: (-)-Spectalinine; 2-(R)-Methyl-6-(S )-(tetradecyl-13'-hydroxy)-piperidin-3-(R)-ol; 13'-Hydroxyspectaline
part of metabolic class: Piperidine+alkaloid

2891
type: Compound
has descriptors: 2891
is identified by: 2891
common name: N-Benzoyl-2-(R)-methyl-6-(S)-(tetradecyl-13'-one)-3-(R)-O-tert-butoxycarbonyl-piperidine
part of metabolic class: Piperidine+alkaloid

2892
type: Compound
has descriptors: 2892
is identified by: 2892
common name: 2-(R)-methyl-6-(S)-(tetradecyl-13'-hydroxime)-piperidin-3-(R)-ol
smiles: O[C@H]1[C@H](N[C@H](CC1)CCCCCCCCCCCC/C(C)=N/O)C
part of metabolic class: Piperidine+alkaloid

2893
type: Compound
has descriptors: 2893
is identified by: 2893
common name: N-Methanesulfonyl-2-(R)-methyl-6-(S)-(tetradecyl-13'-one)-3-(R)-O-tert-butoxycarbonyl-piperidine
part of metabolic class: Piperidine+alkaloid

2894
type: Compound
has descriptors: 2894
is identified by: 2894
common name: 2-(R)-Methyl-6-(S)-(tetradecyl-13'-one)-piperidin-3-one
part of metabolic class: Piperidine+alkaloid

2895
type: Compound
has descriptors: 2895
is identified by: 2895
common name: 2-(R)-Methyl-6-(S )-(tetradecyl-13'-hydroxy)-piperidin-3-(S)-ol
part of metabolic class: Piperidine+alkaloid

2896
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2896
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2896
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2896
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2896
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2896
common name: 7,4'-Dimethoxyflavone
part of metabolic class: Flavone

2897
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2897
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2897
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2897
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2897
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2897
common name: Fasciculiferin
part of metabolic class: Flavone

2898
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2898
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2898
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2898
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2898
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2898
common name: Tithonine
part of metabolic class: Flavone

2899
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2899
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2899
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2899
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2899
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2899
common name: Farnisine
part of metabolic class: Flavone

2900
type: Compound
has descriptors: 2900
is identified by: 2900
common name: 7,4'-Dihydroxyflavone
smiles: O=C2C=C(OC3=C2C=CC(O)=C3)C1=CC=C(C=C1)O
part of metabolic class: Flavone

2901
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2901
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2901
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2901
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2901
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2901
common name: Sargachromenol
smiles: OC1=CC(C)=C(OC(CC/C=C(C)/CC/C=C(C(O)=O)/CC/C=C(C)/C)(C)C=C2)C2=C1
part of metabolic class: Chromane

2902
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2902
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2902
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2902
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2902
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2902
common name: Sargaquinoic acid
smiles: C\C(CC/C=C(CC/C=C(C(O)=O)/CC/C=C(C)/C)\C)=C/CC1=CC(C=C(C)C1=O)=O
part of metabolic class: Aromatic derivatives

2903
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2903
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2903
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2903
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2903
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2903
common name: Juruenolic acid; 2-(4'-Methylpentenyl-3)-10-oxoundecan-2,6-dienoic acid
smiles: C\C(CC/C=C(C(O)=O)/CC/C=C(C)/C)=C/CCC(C)=O
part of metabolic class: Terpenes

2904
type: Compound
has descriptors: 2904
is identified by: 2904
common name: 17-(3,4-Methylenedioxyphenyl)-heptadecanoic acid
part of metabolic class: Aromatic derivatives

2905
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2905
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2905
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2905
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2905
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2905
common name: 19'-(3,4-Methylenedioxyphenyl)-nonadecanoic acid
part of metabolic class: Aromatic derivatives

2906
type: Compound
has descriptors: 2906
is identified by: 2906
common name: 21'-(3,4-Methylenedioxyphenyl)-henicosanoic acid
part of metabolic class: Aromatic derivatives

2907
type: Compound
has descriptors: 2907
is identified by: 2907
common name: (+)-Guaiacin
part of metabolic class: Lignoids

2908
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2908
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2908
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2908
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2908
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2908
common name: Ent-kaurane-2β,3α,16α-triol
part of metabolic class: Diterpenoid

2909
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2909
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2909
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2909
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2909
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2909
common name: α-Amyrenone
part of metabolic class: Triterpenoid

2910
type: Compound
has descriptors: 2910
is identified by: 2910
common name: Ursolic acid
part of metabolic class: Triterpenoid

2911
type: Compound
has descriptors: 2911
is identified by: 2911
common name: 6α-Hydroxygeniposide, Deacetylasperulosidic acid methyl ester
part of metabolic class: Iridoid

2912
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2912
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2912
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2912
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2912
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2912
common name: 6β-Hydroxygeniposide, Scandoside methyl ester
part of metabolic class: Iridoid

2913
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2913
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2913
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2913
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2913
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2913
common name: Gardenoside
part of metabolic class: Iridoid

2914
type: Compound
has descriptors: 2914
is identified by: 2914
common name: Protocatechuic acid
smiles: OC(C1=CC(O)=C(O)C=C1)=O
part of metabolic class: Aromatic+acid

2915
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2915
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2915
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2915
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2915
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2915
common name: Vanillic acid
smiles: OC(C1=CC(OC)=C(O)C=C1)=O
part of metabolic class: Aromatic+acid

2916
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2916
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2916
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2916
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2916
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2916
common name: Heveaflavone
part of metabolic class: Biflavonoid

2917
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2917
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2917
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2917
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2917
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2917
common name: Amentoflavone 7'',4'''-dimethyl ether
part of metabolic class: Biflavonoid

2918
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2918
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2918
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2918
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2918
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2918
common name: Podocarpusflavone A
part of metabolic class: Biflavonoid

2919
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2919
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2919
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2919
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2919
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2919
common name: Amentoflavone
part of metabolic class: Biflavonoid

2920
type: Compound
has descriptors: 2920
is identified by: 2920
common name: 15-hydroxy-3-cleroden-2-one
part of metabolic class: Diterpenoid

2921
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2921
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2921
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2921
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2921
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2921
common name: (-)-Hardwickiic acid
part of metabolic class: Diterpenoid

2922
type: Compound
has descriptors: 2922
is identified by: 2922
common name: Casearin G
part of metabolic class: Diterpenoid

2923
type: Compound
has descriptors: 2923
is identified by: 2923
common name: 3,4,5-Trimethoxyphenyl-1-O-β-D-(5-O-syringoyl)-apiofuranosyl-(1→6)-β-D-glucopyranoside
part of metabolic class: Aromatic derivatives

2924
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2924
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2924
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2924
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2924
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2924
common name: Geniposidic acid
part of metabolic class: Iridoid

2925
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2925
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2925
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2925
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2925
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2925
common name: Geniposide
part of metabolic class: Iridoid

2926
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2926
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2926
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2926
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2926
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2926
common name: (+)-Lyoniresinol-3α-O-β-glucopyranoside
part of metabolic class: Lignoids

2927
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2927
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2927
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2927
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2927
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2927
common name: (-)-Lyoniresinol-3α-O-β-glucopyranoside
part of metabolic class: Lignoids

2928
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2928
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2928
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2928
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2928
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2928
common name: Salicylic acid
smiles: OC(C1=C(O)C=CC=C1)=O
part of metabolic class: Aromatic+acid

2929
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2929
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2929
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2929
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2929
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2929
common name: D-mannitol
smiles: OC[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O
part of metabolic class: Carbohydrates

2930
type: Compound
has descriptors: 2930
is identified by: 2930
common name: (+)-3-O-feruloylcassine
part of metabolic class: Piperidine+alkaloid

2931
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2931
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2931
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2931
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2931
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2931
common name: Sinapyl 4-O-β-D-glucopyranoside alcohol
part of metabolic class: Phenylpropanoids

2932
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2932
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2932
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2932
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2932
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2932
common name: Sinapyl 4-O-β-D-glucopyranoside aldehyde
part of metabolic class: Phenylpropanoids

2933
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2933
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2933
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2933
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2933
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2933
common name: (+)-syringaresinol
part of metabolic class: Lignoids

2934
type: Compound
has descriptors: 2934
is identified by: 2934
common name: N-acetylnonaine
part of metabolic class: Alkaloids

2935
type: Compound
has descriptors: 2935
is identified by: 2935
common name: Liriodenine
part of metabolic class: Alkaloids

2936
type: Compound
has descriptors: 2936
is identified by: 2936
common name: Rel-(-)-(7S,9S,10S)-3,9,12-trihydroxycalamenene
part of metabolic class: Sesquiterpenoid

2937
type: Compound
has descriptors: 2937
is identified by: 2937
common name: Rel-(+)-(7S,9R,10S)-3,9,12-trihydroxycalamenene
part of metabolic class: Sesquiterpenoid

2938
type: Compound
has descriptors: 2938
is identified by: 2938
common name: Rel. (+)-(7S,10S) 3,12-dihydroxycalamenene
part of metabolic class: Sesquiterpenoid

2939
type: Compound
has descriptors: 2939
is identified by: 2939
common name: 3,12-Dihydroxycadalene
smiles: OC1=CC2=C(C(C(CO)C)=CC=C2C)C=C1C
part of metabolic class: Sesquiterpenoid

2940
type: Compound
has descriptors: 2940
is identified by: 2940
common name: 3,11,12-Trihydroxycadalene
smiles: OC1=CC2=C(C(C(CO)(O)C)=CC=C2C)C=C1C
part of metabolic class: Sesquiterpenoid

2941
type: Compound
has descriptors: 2941
is identified by: 2941
common name: Casearin A
part of metabolic class: Diterpenoid

2942
type: Compound
has descriptors: 2942
is identified by: 2942
common name: Casearin C
part of metabolic class: Diterpenoid

2943
type: Compound
has descriptors: 2943
is identified by: 2943
common name: Casearin E
part of metabolic class: Diterpenoid

2944
type: Compound
has descriptors: 2944
is identified by: 2944
common name: Casearin F
part of metabolic class: Diterpenoid

2945
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2945
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2945
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2945
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2945
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2945
common name: Casearin H
part of metabolic class: Diterpenoid

2946
type: Compound
has descriptors: 2946
is identified by: 2946
common name: Casearin I
part of metabolic class: Diterpenoid

2947
type: Compound
has descriptors: 2947
is identified by: 2947
common name: Casearin J
part of metabolic class: Diterpenoid

2948
type: Compound
has descriptors: 2948
is identified by: 2948
common name: Casearin K
part of metabolic class: Diterpenoid

2949
type: Compound
has descriptors: 2949
is identified by: 2949
common name: Casearin M
part of metabolic class: Diterpenoid

2950
type: Compound
has descriptors: 2950
is identified by: 2950
common name: Casearin N
part of metabolic class: Diterpenoid

2951
type: Compound
has descriptors: 2951
is identified by: 2951
common name: Casearin P
part of metabolic class: Diterpenoid

2952
type: Compound
has descriptors: 2952
is identified by: 2952
common name: Casearin Q
part of metabolic class: Diterpenoid

2953
type: Compound
has descriptors: 2953
is identified by: 2953
common name: Casearin R
part of metabolic class: Diterpenoid

2954
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2954
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2954
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2954
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2954
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2954
common name: Casearin S
part of metabolic class: Diterpenoid

2955
type: Compound
has descriptors: 2955
is identified by: 2955
common name: Casearin T
part of metabolic class: Diterpenoid

2956
type: Compound
has descriptors: 2956
is identified by: 2956
common name: Casearvestrin A
part of metabolic class: Diterpenoid

2957
type: Compound
has descriptors: 2957
is identified by: 2957
common name: Casearvestrin B
part of metabolic class: Diterpenoid

2958
type: Compound
has descriptors: 2958
is identified by: 2958
common name: Casearvestrin C
part of metabolic class: Diterpenoid

2959
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2959
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2959
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2959
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2959
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2959
common name: α-Amyrin
part of metabolic class: Triterpenoid

2960
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2960
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2960
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2960
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2960
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2960
common name: (-)-Epigallocatechin
part of metabolic class: Flavanol

2961
type: Compound
has descriptors: 2961
is identified by: 2961
common name: (-)-Epigallocatechin-3-O-gallate
part of metabolic class: Flavanol

2962
type: Compound
has descriptors: 2962
is identified by: 2962
common name: 1-(3',4'-Dihydroxycinnamoyl)cyclopentane-2,3-diol
smiles: O[C@@H]2CC[C@@H]([C@@H]2O)OC(/C=C/C1=CC=C(C(O)=C1)O)=O
part of metabolic class: Phenylpropanoids

2963
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2963
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2963
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2963
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2963
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2963
common name: 1-(3',4'-Dimethoxycinnamoyl)cyclopentane-2S,3S-diol
smiles: COC1=C(OC)C=CC(/C=C/C(O[C@@H]2CC[C@H](O)[C@@H]2O)=O)=C1

2964
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2964
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2964
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2964
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2964
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2964
common name: 1-(3',4'-Dimethoxycinnamoyl)-2,3-[(4'-biphenyl)methylenedioxy]cyclopentane

2965
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2965
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2965
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2965
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2965
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2965
common name: 1,2-[(4'-Biphenyl)methylenedioxy]cyclopentane-3-ol

2966
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2966
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2966
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2966
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2966
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2966
common name: 1-(p-Bromobenzoyl)-2,3-[(4'-biphenyl)methylenedioxy]cyclopentane

2967
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2967
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2967
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2967
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2967
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2967
common name: Cis-chlorogenic acid
part of metabolic class: Phenylpropanoids

2968
type: Compound
has descriptors: 2968
is identified by: 2968
common name: Gaudichaudianic acid; (2S)-2-methyl-2-(4'methyl-3'-pentenyl)-8-(3''-methyl-2-butenyl)- 2H-1-benzopyran-6-carboxylic acid
smiles: OC(C1=CC(C/C=C(C)/C)=C(O[C@](CC/C=C(C)/C)(C)C=C2)C2=C1)=O
part of metabolic class: Chromene

2969
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2969
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2969
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2969
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2969
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2969
common name: 6,8-Dimethoxy-3-(2'-oxo-propyl)-coumarin
smiles: COC1=CC(OC)=C(OC(C(CC(C)=O)=C2)=O)C2=C1
part of metabolic class: Coumarin

2970
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2970
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2970
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2970
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2970
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2970
common name: 2,4-Dihydroxy-6-[(1'E,3'E)-penta-1', 3'-dienyl]-benzaldehyde
smiles: OC1=CC(O)=C(C([H])=O)C(/C=C/C=C/C)=C1
part of metabolic class: Aromatic derivatives

2971
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2971
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2971
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2971
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2971
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2971
common name: Periconicin B
part of metabolic class: Diterpenoid

2972
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2972
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2972
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2972
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2972
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2972
common name: (-) Cis-4-hydroxy-6-deoxyscytalone
smiles: OC1=C2C([C@H](O)[C@H](O)CC2=O)=CC=C1
part of metabolic class: Aromatic derivatives

2973
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2973
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2973
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2973
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2973
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2973
common name: (4R)-4,8-dihydroxy-α-tetralone
smiles: OC1=C2C([C@H](O)CCC2=O)=CC=C1
part of metabolic class: Aromatic derivatives

2974
type: Compound
has descriptors: 2974
is identified by: 2974
common name: Salacin
part of metabolic class: Triterpenoid

2975
type: Compound
has descriptors: 2975
is identified by: 2975
common name: Maytenin, Tingenone
part of metabolic class: Triterpenoid

2976
type: Compound
has descriptors: 2976
is identified by: 2976
common name: 20α-Hydroxymaytenin; 20-hydroxy-20-epi-tingenone
part of metabolic class: Triterpenoid

2977
type: Compound
has descriptors: 2977
is identified by: 2977
common name: Netzahualcoyene
part of metabolic class: Triterpenoid

2978
type: Compound
has descriptors: 2978
is identified by: 2978
common name: Egonol
part of metabolic class: Lignoids

2979
type: Compound
has descriptors: 2979
is identified by: 2979
common name: Homoegonol
part of metabolic class: Lignoids

2980
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2980
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2980
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2980
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2980
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2980
common name: Syringaresinol
part of metabolic class: Lignoids

2981
type: Compound
has descriptors: 2981
is identified by: 2981
common name: 2-oxo-piperol B; (7S*, 8R*, 1R*, 3R*)-3,4,5-trimethoxy-3,7-cyclo-8,1-neolig-8-ene-2,4(3H)-dione
part of metabolic class: Lignoids

2982
type: Compound
has descriptors: 2982
is identified by: 2982
common name: Piperol B
part of metabolic class: Lignoids

2983
type: Compound
has descriptors: 2983
is identified by: 2983
common name: Burchellin
part of metabolic class: Lignoids

2984
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2984
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2984
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2984
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2984
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2984
common name: 2-Hexyl-3-methyl-butanodioic acid
smiles: CC(C(O)=O)/C(C(O)=O)=C/CCCCC

2985
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2985
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2985
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2985
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2985
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2985
common name: Cytochalasin D
part of metabolic class: Polyketides

2986
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2986
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2986
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2986
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2986
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2986
common name: 7-Dechlorogriseofulvin
part of metabolic class: Aromatic+Polyketide

2987
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2987
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2987
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2987
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2987
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2987
common name: Cytochalasin B
part of metabolic class: Polyketides

2988
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2988
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2988
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2988
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2988
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2988
common name: Griseofulvin
part of metabolic class: Aromatic+Polyketide

2989
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2989
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2989
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2989
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2989
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2989
common name: 1'-O-benzyl-α-L-rhamnopyranosyl-(1"→60)-β-D-glucopyranoside
part of metabolic class: Aromatic derivatives

2990
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2990
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2990
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2990
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2990
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2990
common name: α-L-xylopyranosyl-(4"→20)-(3-O-β-D-glucopyranosyl)-1'-O-E-caffeoyl-β-D-glucopyranoside
part of metabolic class: Phenylpropanoids

2991
type: Compound
has descriptors: 2991
is identified by: 2991
common name: 1,6-di-O-caffeoyl-β-D-glucopyranoside
part of metabolic class: Phenylpropanoids

2992
type: Compound
has descriptors: 2992
is identified by: 2992
common name: 1-O-(E)-caffeoyl-β-D-glucopyranoside
part of metabolic class: Phenylpropanoids

2993
type: Compound
has descriptors: 2993
is identified by: 2993
common name: 1-O-(E)-feruloyl-β-D-glucopyranoside
part of metabolic class: Phenylpropanoids

2994
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2994
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2994
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2994
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2994
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2994
common name: Ethyl 2,4-dihydroxy-5,6-dimethylbenzoate
smiles: CC1=C(O)C=C(O)C(C(OCC)=O)=C1C
part of metabolic class: Aromatic derivatives

2995
type: Compound
has descriptors: 2995
is identified by: 2995
common name: Phomopsilactone
smiles: OC1=C2C(C(C)C(OC2=O)=C)=C(C=O)C(O)=C1C
part of metabolic class: Coumarin

2996
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2996
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2996
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2996
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2996
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2996
common name: 2-hydroxyphenylacetic acid
smiles: O=C(O)CC1=CC=CC=C1O
part of metabolic class: Aromatic derivatives

2997
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2997
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2997
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2997
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2997
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2997
common name: Chimarrhoside
part of metabolic class: Biflavonoid

2998
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2998
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2998
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2998
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2998
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2998
common name: 7-Methyl-sargachromenol; 2,7,8-Trimethyl-2-[(3-E,7-Z)-4,12-dimethyl-8-carboxyl-3,7,11-tridecatrienyl]-3-chromen-6-ol, β-caroteno
smiles: OC1=C(C)C(C)=C(OC(CC/C=C(C)/CC/C=C(C(O)=O)/CC/C=C(C)/C)(C)C=C2)C2=C1
part of metabolic class: Chromene

2999
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/2999
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/2999
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/2999
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/2999
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/2999
common name: Kaempferol-3-O-rutinoside
part of metabolic class: Flavonol

3000
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3000
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3000
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3000
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3000
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3000
common name: Kaempferol-3-O-α-L-rhamnopyranosyl-(1→6)-β-D-galactopyranoside
part of metabolic class: Flavonol

3001
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3001
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3001
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3001
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3001
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3001
common name: Quercetin-3-O-α-L-rhamnopyranosyl-(1→6)-β-D-galactopyranoside
part of metabolic class: Flavonol

3002
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3002
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3002
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3002
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3002
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3002
common name: 6-Hydroxy-rutin
part of metabolic class: Flavonol

3003
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3003
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3003
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3003
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3003
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3003
common name: Kaempferol-3-O-D-galactopyranoside
part of metabolic class: Flavonol

3004
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3004
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3004
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3004
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3004
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3004
common name: Kaempferol-3-O-D-glucopyranoside
part of metabolic class: Flavonol

3005
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3005
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3005
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3005
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3005
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3005
common name: Kaempferol-3-O-α-L-rhamnopyranosyl-(1-6)-α-L-rhamnopyranosyl-(1-4)-β-D-glucopyranoside
part of metabolic class: Flavonol

3006
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3006
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3006
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3006
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3006
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3006
common name: Catechin, Ent-catechin
part of metabolic class: Flavanol

3007
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3007
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3007
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3007
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3007
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3007
common name: Procyanidin B-3
part of metabolic class: Biflavonoid

3008
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3008
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3008
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3008
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3008
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3008
common name: 4-Hydroxy-(3',7'-dimethyl-1'-oxo-octa-2'-E-6'-dienyl)benzoic acid
smiles: OC1=C(C(/C=C(C)/CC/C=C(C)/C)=O)C=C(C(O)=O)C=C1
part of metabolic class: Aromatic+acid

3009
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3009
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3009
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3009
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3009
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3009
common name: 4-Hydroxy-3-(3',7'-dimethyl-3'-hydroxy-1'-oxo-6'-octenyl)benzoic acid
smiles: OC1=C(C(CC(C)(O)CC/C=C(C)/C)=O)C=C(C(O)=O)C=C1
part of metabolic class: Aromatic+acid

3010
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3010
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3010
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3010
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3010
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3010
common name: 1,4-Dihydroxy-2-(3',7'-dimethyl-1'-oxo-2'-E-6'-octadienyl)benzene
smiles: OC1=C(C(/C=C(C)/CC/C=C(C)/C)=O)C=C(O)C=C1
part of metabolic class: Aromatic derivatives

3011
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3011
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3011
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3011
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3011
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3011
common name: Isosakuranetin; 5,7-dihydroxy-4'-methoxyflavanone
part of metabolic class: Flavanone

3012
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3012
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3012
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3012
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3012
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3012
common name: Sakuranetin; 5,4'-dihydroxy-7-methoxyflavanone
part of metabolic class: Flavanone

3013
type: Compound
has descriptors: 3013
is identified by: 3013
common name: 2-Methyl-5-methoxy-benzopyran-4-one
smiles: COC1=CC=CC(OC(C)=C2)=C1C2=O
part of metabolic class: Chromone

3014
type: Compound
has descriptors: 3014
is identified by: 3014
common name: (2'S)-2-(propan-2'-ol)-5-hydroxy-benzopyran-4-one
smiles: OC1=CC=CC(OC(C[C@H](O)C)=C2)=C1C2=O
part of metabolic class: Chromone

3015
type: Compound
has descriptors: 3015
is identified by: 3015
common name: (2R)-2,3-Dihydro-2-methyl-5-methoxy-benzopyran-4-one
smiles: O=C1C[C@H](OC2=C1C(OC)=CC=C2)C
part of metabolic class: Chromanone

3016
type: Compound
has descriptors: 3016
is identified by: 3016
common name: 2,3-Dihydro-2-methyl-benzopyran-4,5-diol
smiles: OC1CC(C)OC2=C1C(O)=CC=C2
part of metabolic class: Aromatic derivatives

3019
type: Compound
has descriptors: 3019
is identified by: 3019
common name: 9-hydroxyeugenin
smiles: COC2=C(C)C(O)=C1C(C=C(CO)OC1=C2)=O
part of metabolic class: Aromatic+Polyketide

3020
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3020
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3020
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3020
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3020
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3020
common name: (2R,3R,6S)-2-Methyl-6-(13-oxotetradecyl)piperidin-3-yl acetate hydrochloride
part of metabolic class: Piperidine+alkaloid

3021
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3021
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3021
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3021
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3021
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3021
common name: 14-[(2S,5R,6R)-5-Hydroxy-6-methylpiperidin-2-yl]-tetradecan-2-one hydrochloride
smiles: O[C@H]1[C@@H](C)[NH2+][C@@H](CCCCCCCCCCCCC(C)=O)CC1.[Cl-]
part of metabolic class: Piperidine+alkaloid

3022
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3022
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3022
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3022
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3022
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3022
common name: Tert-Butyl (2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)-piperidin-3-yl carbonate hydrochloride
part of metabolic class: Piperidine+alkaloid

3023
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3023
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3023
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3023
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3023
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3023
common name: (2R,3R,6S)-6-(13-Hydroxytetradecyl)-2-methylpiperidin-3-yl acetate hydrochloride
part of metabolic class: Piperidine+alkaloid

3024
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3024
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3024
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3024
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3024
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3024
common name: (2R,3R,6S)-1,2-Dimethyl-6-(13-oxotetradecyl)piperidin-3-yl acetate hydroiodide
smiles: C[C@@H]1[C@@H](CC[C@@H]([NH+]1C)CCCCCCCCCCCCC(C)=O)OC(C)=O.[I-]
part of metabolic class: Piperidine+alkaloid

3025
type: Compound
has descriptors: 3025
is identified by: 3025
common name: Iso-6-spectaline
part of metabolic class: Piperidine+alkaloid

3026
type: Compound
has descriptors: 3026
is identified by: 3026
common name: 7-Hydroxycassine
smiles: OCC1NC(CCCCCCCCCCC(C)=O)CCC1O
part of metabolic class: Piperidine+alkaloid

3027
type: Compound
has descriptors: 3027
is identified by: 3027
common name: 7-Hydroxyspectaline
part of metabolic class: Piperidine+alkaloid

3028
type: Compound
has descriptors: 3028
is identified by: 3028
common name: 3-O-acetylcassine
smiles: CC1NC(CCCCCCCCCCC(C)=O)CCC1OC(C)=O
part of metabolic class: Piperidine+alkaloid

3029
type: Compound
has descriptors: 3029
is identified by: 3029
common name: 11'-Hydroxycassine
smiles: CC1NC(CCCCCCCCCCC(C)O)CCC1O
part of metabolic class: Piperidine+alkaloid

3030
type: Compound
has descriptors: 3030
is identified by: 3030
common name: (S)Phenylethane-1,2-diol
smiles: OC[C@H](C1=CC=CC=C1)O
part of metabolic class: Aromatic derivatives

3031
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3031
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3031
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3031
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3031
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3031
common name: 3-O-p-coumaroyl-cassine
smiles: CC1NC(CCCCCCCCCCC(C)=O)CCC1OC(/C=C/C2=CC=C(C=C2)O)=O
part of metabolic class: Piperidine+alkaloid

3032
type: Compound
has descriptors: 3032
is identified by: 3032
common name: 3-O-p-coumaroyl-spectaline
smiles: CC1NC(CCCCCCCCCCCCC(C)=O)CCC1OC(/C=C/C2=CC=C(C=C2)O)=O
part of metabolic class: Piperidine+alkaloid

3033
type: Compound
has descriptors: 3033
is identified by: 3033
common name: 3-O-feruloyl-cassine
smiles: CC1NC(CCCCCCCCCCC(C)=O)CCC1OC(/C=C/C2=CC=C(C(OC)=C2)O)=O
part of metabolic class: Piperidine+alkaloid

3034
type: Compound
has descriptors: 3034
is identified by: 3034
common name: 3-O-feruloyl-spectaline
smiles: CC1NC(CCCCCCCCCCCCC(C)=O)CCC1OC(/C=C/C2=CC=C(C(OC)=C2)O)=O
part of metabolic class: Piperidine+alkaloid

3035
type: Compound
has descriptors: 3035
is identified by: 3035
common name: 3-O-β-D-quinovopyranosyl quinovic acid
part of metabolic class: Triterpenoid

3036
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3036
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3036
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3036
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3036
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3036
common name: 3-O-β-D-quinovopyranosyl cincholic acid
part of metabolic class: Triterpenoid

3037
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3037
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3037
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3037
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3037
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3037
common name: 3-O-β-D-glucopyranosyl quinovic acid
part of metabolic class: Triterpenoid

3038
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3038
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3038
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3038
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3038
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3038
common name: 28-O-β-D-glucopyranosyl quinovic acid
part of metabolic class: Triterpenoid

3039
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3039
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3039
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3039
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3039
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3039
common name: Rhamnazin-3-O-rutinoside
part of metabolic class: Flavonol

3040
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3040
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3040
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3040
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3040
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3040
common name: 4'-Methoxykaempferol-7-(acetyloxy)-3,5-O-α-L-rhamnoside
part of metabolic class: Flavonol

3041
type: Compound
has descriptors: 3041
is identified by: 3041
common name: Apigenin; (6aS,11aS)-3- hydroxy-8,9-methylenedioxypterocarpan; 5,7,4'-trihydroxyflavone
part of metabolic class: Isoflavonoid

3042
type: Compound
has descriptors: 3042
is identified by: 3042
common name: 7-O-Methoxyquercitrin
part of metabolic class: Flavonol

3043
type: Compound
has descriptors: 3043
is identified by: 3043
common name: L-Quebrachitol

3046
type: Compound
has descriptors: 3046
is identified by: 3046
common name: Trans-3'-methylsulphonylallyl trans-cinnamate
smiles: O=C(OC/C=C/S(C)(=O)=O)/C=C/C1=CC=CC=C1
part of metabolic class: Phenylpropanoids

3047
type: Compound
has descriptors: 3047
is identified by: 3047
common name: Iryelliptin; 2-(ω-piperonyltridecyl)-4-methylidenetetronic acid
part of metabolic class: Aromatic derivatives

3048
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3048
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3048
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3048
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3048
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3048
common name: (7R,8S,1'S)-Δ8'-3',5'-dimethoxy-1',4'-dihydro-4'-oxo-7.0.2',8.1'-neolignan
part of metabolic class: Lignoids

3049
type: Compound
has descriptors: 3049
is identified by: 3049
common name: Isomitraphylline
part of metabolic class: Indole+alkaloid

3050
type: Compound
has descriptors: 3050
is identified by: 3050
common name: 3-Isoajmalicine
part of metabolic class: Indole+alkaloid

3051
type: Compound
has descriptors: 3051
is identified by: 3051
common name: Mitraphylline
part of metabolic class: Indole+alkaloid

3052
type: Compound
has descriptors: 3052
is identified by: 3052
common name: Isomitraphylinic acid
part of metabolic class: Indole+alkaloid

3053
type: Compound
has descriptors: 3053
is identified by: 3053
common name: 7-Methoxydiderroside
part of metabolic class: Iridoid

3054
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3054
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3054
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3054
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3054
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3054
common name: 6'-Acetyl-β-D-glucopyranosyldiderroside
part of metabolic class: Iridoid

3055
type: Compound
has descriptors: 3055
is identified by: 3055
common name: 8-O-tigloyldiderroside
part of metabolic class: Iridoid

3056
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3056
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3056
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3056
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3056
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3056
common name: Loganetin
part of metabolic class: Iridoid

3057
type: Compound
has descriptors: 3057
is identified by: 3057
common name: Loganin, loganoside
part of metabolic class: Iridoid

3058
type: Compound
has descriptors: 3058
is identified by: 3058
common name: Secoxyloganin
part of metabolic class: Iridoid

3059
type: Compound
has descriptors: 3059
is identified by: 3059
common name: Kingiside
part of metabolic class: Iridoid

3060
type: Compound
has descriptors: 3060
is identified by: 3060
common name: Diderroside
part of metabolic class: Iridoid

3061
type: Compound
has descriptors: 3061
is identified by: 3061
common name: Randinoside
part of metabolic class: Iridoid

3062
type: Compound
has descriptors: 3062
is identified by: 3062
common name: Galioside
part of metabolic class: Iridoid

3063
type: Compound
has descriptors: 3063
is identified by: 3063
common name: Thioridazine-2-sulfone

3064
type: Compound
has descriptors: 3064
is identified by: 3064
common name: 3-(1,3-Benzodioxol-5-yl)-6-{[(1E)-2-furylmethylene]amino}-2H-chromen-2-one

3065
type: Compound
has descriptors: 3065
is identified by: 3065
common name: 4-Hydroxy-(3',7'-dimethyl-1'-oxo-octa-2'-Z-6'-dienyl)benzoic acid
smiles: OC1=C(C(/C=C(C)\CC/C=C(C)/C)=O)C=C(C(O)=O)C=C1
part of metabolic class: Aromatic+acid

3066
type: Compound
has descriptors: 3066
is identified by: 3066
common name: 3,4,5-Trimethoxydihydrocinnamic acid
smiles: O=C(O)CCC1=CC(OC)=C(OC)C(OC)=C1
part of metabolic class: Phenylpropanoids

3067
type: Compound
has descriptors: 3067
is identified by: 3067
common name: Aduncumene; Methyl 2-methoxy-5-(3'-methyl-1'-oxo-2'-butenyl)benzoate
smiles: O=C(OC)C1=CC(C(/C=C(C)/C)=O)=CC=C1OC
part of metabolic class: Aromatic derivatives

3068
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3068
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3068
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3068
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3068
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3068
common name: Thioridazine-5-sulfone

3069
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3069
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3069
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3069
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3069
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3069
common name: Dimethyl terephthalate
smiles: O=C(C(OC)=O)C1=CC=C(C(C(OC)=O)=O)C=C1
part of metabolic class: Aromatic derivatives

3072
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3072
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3072
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3072
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3072
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3072
common name: (22E,24R)-ergosta-4,6,8(14),22-tetraen-3-one
part of metabolic class: Steroids

3073
type: Compound
has descriptors: 3073
is identified by: 3073
common name: Austdiol
part of metabolic class: Polyketides

3074
type: Compound
has descriptors: 3074
is identified by: 3074
common name: 4-Methoxy-3-(3',7'-dimethylocta-2'-E-6'-dienyl)benzoic acid
smiles: OC(C1=CC(C/C=C(C)/CC/C=C(C)/C)=C(OC)C=C1)=O
part of metabolic class: Aromatic+acid

3075
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3075
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3075
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3075
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3075
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3075
common name: 2',6'-Dihydroxy-4'-methoxydihydrochalcone
smiles: O=C(C2C(O)C=C(OC)C=C2O)/C=C/C1=CC=CC=C1
part of metabolic class: Chalcones

3076
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3076
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3076
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3076
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3076
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3076
common name: Piperaduncine B
part of metabolic class: Chalcones

3077
type: Compound
has descriptors: 3077
is identified by: 3077
common name: Methyl 4-hydroxy-3-(3'-methyl-2'-butenyl)benzoate
smiles: O=C(OC)C1=CC=C(O)C(C/C=C(C)/C)=C1
part of metabolic class: Aromatic derivatives

3078
type: Compound
has descriptors: 3078
is identified by: 3078
common name: Methyl 4-hydroxy-3-(3'-methyl-2'-hydroxy-3'-butenyl)benzoate
smiles: O=C(OC)C1=CC=C(O)C(CC(O)C(C)=C)=C1
part of metabolic class: Aromatic derivatives

3079
type: Compound
has descriptors: 3079
is identified by: 3079
common name: Hostmaniene; 4-Hydroxy-3-(2',3'-dihydroxy-3'-methylbutyl)benzoate
smiles: O=C(OC)C1=CC(CC(O)C(C)(O)C)=C(O)C=C1
part of metabolic class: Aromatic derivatives

3080
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3080
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3080
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3080
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3080
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3080
common name: Pinocembrin
part of metabolic class: Flavanone

3081
type: Compound
has descriptors: 3081
is identified by: 3081
common name: Methyl 2,2-dimethyl-1-oxo-2H-1-benzopyran-6-carboxylate
smiles: O=C(C1=CC=C2C(C(CC(C)(C)O2)=O)=C1)OC
part of metabolic class: Chromanone

3082
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3082
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3082
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3082
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3082
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3082
common name: 4-Hydroxy-3-(3',7'-dimethylocta-2'-E-6'-dienyl)benzoic acid
smiles: OC1=C(C/C=C(C)/CC/C=C(C)/C)C=C(C(O)=O)C=C1
part of metabolic class: Aromatic+acid

3083
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3083
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3083
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3083
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3083
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3083
common name: Methyl taboganate; Methyl 4-hydroxy-3-(3'-methyl-1'-oxo-2'-butenyl)benzoate
smiles: OC1=C(C(/C=C(C)/C)=O)C=C(C(OC)=O)C=C1
part of metabolic class: Aromatic derivatives

3084
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3084
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3084
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3084
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3084
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3084
common name: Proanthocyanidin
part of metabolic class: Biflavonoid

3085
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3085
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3085
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3085
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3085
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3085
common name: Kaempferol 3-O-α-L-rhamnopyranosyl (1→6)-O-[β -D-glucopyranosyl (1→3)-O-α-L-rhamnopyranosyl-(1→2)]-O-β -D-glucopyranosyl
part of metabolic class: Flavonol

3086
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3086
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3086
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3086
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3086
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3086
common name: Quercetin 3-O-α-L-rhamnopyranosyl (1→6)-O-[β -D-glucopyranosyl (1→3)-O-α-L-rhamnopyranosyl-(1→2)]-O-β -D-glucopyranosyl
part of metabolic class: Flavonol

3087
type: Compound
has descriptors: 3087
is identified by: 3087
common name: Chlorogenic acid methyl ester, Methyl (1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylate
part of metabolic class: Phenylpropanoids

3088
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3088
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3088
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3088
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3088
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3088
common name: Chrysin
smiles: O=C(C=C(C3=CC=CC=C3)O2)C1=C2C=C(O)C=C1O
part of metabolic class: Flavone

3089
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3089
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3089
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3089
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3089
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3089
common name: 3β,16α-Dihydroxy-olean-12-ene
part of metabolic class: Triterpenoid

3090
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3090
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3090
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3090
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3090
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3090
common name: Erythrodiol
part of metabolic class: Triterpenoid

3091
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3091
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3091
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3091
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3091
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3091
common name: Uvaol
part of metabolic class: Triterpenoid

3092
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3092
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3092
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3092
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3092
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3092
common name: 2-(2'-O-trans-caffeoyl)-C-β-D-glucopyranosyl-1,3,6,7-tetrahydroxyxanthone
part of metabolic class: Xanthone

3093
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3093
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3093
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3093
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3093
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3093
common name: 2-(2'-O-trans-cinnamoyl)-C-β-D-glucopyranosyl-1,3,6,7-tetrahydroxyxanthone
part of metabolic class: Xanthone

3094
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3094
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3094
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3094
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3094
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3094
common name: 2-(2'-O-transcoumaroyl)-C-β-D-glucopyranosyl-1,3,6,7-tetrahydroxyxanthone
part of metabolic class: Xanthone

3095
type: Compound
has descriptors: 3095
is identified by: 3095
common name: Mangiferin
part of metabolic class: Xanthone

3096
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3096
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3096
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3096
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3096
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3096
common name: 2-(2'-O-benzoyl)-C-β-D-glucopyranosyl-1,3,6,7-tetrahydroxyxanthone
part of metabolic class: Xanthone

3097
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3097
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3097
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3097
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3097
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3097
common name: Muraxanthone
part of metabolic class: Xanthone

3098
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3098
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3098
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3098
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3098
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3098
common name: N-[10-(13,14-methylenedioxyphenyl)-7(E),9(Z)-pentadienoyl]-pyrrolidine
smiles: O=C(N3CCCC3)/C=C/C=C\C1=CC=C2C(OCO2)=C1
part of metabolic class: Alkaloids

3099
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3099
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3099
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3099
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3099
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3099
common name: Arboreumine
smiles: CC(O)/C=C/C(C)=C/C(NCC(C(C(CNC(/C=C(C)/C=C/C(O)C)=O)(C)C)=O)(C)C)=O

3100
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3100
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3100
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3100
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3100
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3100
common name: N-[10- (13,14-methylenedioxyphenyl)-7(E)-pentaenoyl]-pyrrolidine
smiles: O=C(N3CCCC3)/C=C/CCC1=CC=C2C(OCO2)=C1
part of metabolic class: Pyrrolidine+alkaloid

3101
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3101
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3101
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3101
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3101
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3101
common name: 1,7-dihydroxy-3-hydroxymethyl-9,10- anthraquinone
part of metabolic class: Aromatic derivatives

3102
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3102
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3102
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3102
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3102
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3102
common name: Dendryol E
part of metabolic class: Aromatic derivatives

3103
type: Compound
has descriptors: 3103
is identified by: 3103
common name: Methyl 6,7,8-trimethoxydihydrocinnamate
smiles: COC1=C(OC)C(OC)=CC(CCC(OC)=O)=C1
part of metabolic class: Phenylpropanoids

3104
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3104
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3104
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3104
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3104
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3104
common name: 22β-hydroxypristimerin
part of metabolic class: Triterpenoid

3105
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3105
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3105
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3105
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3105
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3105
common name: Cognatine
part of metabolic class: Triterpenoid

3106
type: Compound
has descriptors: 3106
is identified by: 3106
common name: 22β-Hydroxymaytenin, 22-hydroxytingenone, tingenin B
part of metabolic class: Triterpenoid

3107
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3107
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3107
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3107
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3107
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3107
common name: Netzahualcoyonol
part of metabolic class: Triterpenoid

3108
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3108
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3108
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3108
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3108
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3108
common name: Netzahualcoyondiol
part of metabolic class: Triterpenoid

3109
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3109
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3109
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3109
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3109
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3109
common name: Netzahualcoyone
part of metabolic class: Triterpenoid

3110
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3110
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3110
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3110
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3110
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3110
common name: Lariciresinol
part of metabolic class: Lignoids

3111
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3111
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3111
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3111
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3111
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3111
common name: 2α,3α-Dihydroxy-urs-12-en-28-oic acid
part of metabolic class: Triterpenoid

3112
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3112
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3112
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3112
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3112
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3112
common name: 3β-O-trans-p-coumaroyl-2α-hydroxy-urs-12-en-28-oic acid
part of metabolic class: Triterpenoid

3113
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3113
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3113
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3113
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3113
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3113
common name: 3β-O-trans-p-coumaroylmaslinic acid
part of metabolic class: Triterpenoid

3114
type: Compound
has descriptors: 3114
is identified by: 3114
common name: Stearic acid 4-pentoyloxyphenethyl ester
part of metabolic class: Lipids

3115
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3115
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3115
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3115
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3115
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3115
part of metabolic class: Diterpenoid

3116
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3116
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3116
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3116
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3116
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3116
common name: Sitosterol-3-O-β-D-glucopyranoside; 3-β-D-glucosylsitosterol; Daucosterol
part of metabolic class: Steroids

3117
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3117
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3117
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3117
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3117
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3117
common name: 3-β-D-glucosylstigmasterol
part of metabolic class: Steroids

3118
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3118
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3118
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3118
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3118
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3118
common name: Scopoletin
smiles: COC1=C(O)C=C(OC(C=C2)=O)C2=C1
part of metabolic class: Coumarin

3119
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3119
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3119
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3119
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3119
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3119
common name: Pachybasin, 1-hydroxy-3-methyl-9,10- anthraquinone
smiles: CC(C=C3O)=CC2=C3C(C1=C(C2=O)C=CC=C1)=O
part of metabolic class: Aromatic derivatives

3120
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3120
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3120
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3120
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3120
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3120
common name: 6-[(4'-ethyl-9'-oxabicyclo[3.3.1]non-6'-en-3'-yl)methyl]-5,6-dihydro-2Hpyran-2-one
part of metabolic class: Styryl+Pyrone

3121
type: Compound
has descriptors: 3121
is identified by: 3121
common name: Goniothalamine
smiles: O=C(C=CC2)OC2/C=C/C1=CC=CC=C1
part of metabolic class: Styryl+Pyrone

3122
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3122
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3122
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3122
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3122
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3122
common name: 6-Propyl-5,6-dihydro-2-pyrone
smiles: CCC[C@H](O1)CC=CC1=O
part of metabolic class: Styryl+Pyrone

3123
type: Compound
has descriptors: 3123
is identified by: 3123
common name: Dipropyl disulphide
smiles: CCCSSCCC

3124
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3124
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3124
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3124
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3124
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3124
common name: Dibenzyl sulphide
smiles: C1(CSCC2=CC=CC=C2)=CC=CC=C1

3125
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3125
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3125
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3125
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3125
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3125
common name: Dibenzyl disulphide
smiles: C1(CSSCC2=CC=CC=C2)=CC=CC=C1

3126
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3126
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3126
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3126
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3126
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3126
common name: Dibenzyl trisulphide
smiles: C1(CSSSCC2=CC=CC=C2)=CC=CC=C1

3127
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3127
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3127
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3127
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3127
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3127
common name: Dibenzyl tetrasulphide
smiles: C1(CSSSSCC2=CC=CC=C2)=CC=CC=C1

3128
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3128
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3128
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3128
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3128
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3128
common name: Benzylhydroxymethyl sulphide
smiles: OCSCC1=CC=CC=C1

3129
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3129
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3129
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3129
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3129
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3129
common name: Di(benzyltrithio) methane
smiles: C1(CSSSCSSSCC2=CC=CC=C2)=CC=CC=C1

3130
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3130
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3130
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3130
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3130
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3130
common name: 8-hydroxy-6-methoxy-3-methylisocoumarin
smiles: CC2=CC1=CC(OC)=CC(O)=C1C(O2)=O
part of metabolic class: Coumarin

3131
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3131
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3131
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3131
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3131
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3131
common name: 1,7-dihydroxy-3-methyl-9,10-anthraquinone
part of metabolic class: Aromatic derivatives

3132
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3132
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3132
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3132
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3132
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3132
common name: Celastrol
part of metabolic class: Triterpenoid

3133
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3133
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3133
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3133
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3133
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3133
common name: (3Z,5Z)-N-isobutyl-8-(30,40-methylenedioxy-phenyl)-heptadienamide
smiles: O=C(/C=C\C=C/CCC1=CC=C2C(OCO2)=C1)NCC(C)C
part of metabolic class: Alkaloids

3134
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3134
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3134
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3134
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3134
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3134
common name: N-[3-(6'-methoxy-3',4'-methy-lenedioxyphenyl)-2(Z)-propenoyl]pyrrolidine
smiles: COC1=C(/C=C\C(N3CCCC3)=O)C=C(OCO2)C2=C1
part of metabolic class: Alkaloids

3135
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3135
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3135
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3135
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3135
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3135
common name: 5-(3'' -Hydroxypropyl)-7-methoxy-2-(3',4' -methyl-enedioxyphenyl)benzofuran
part of metabolic class: Lignoids

3136
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3136
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3136
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3136
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3136
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3136
common name: Phomarin, 1,6-dihydroxy-3-methyl-9,10- anthraquinone
part of metabolic class: Aromatic derivatives

3137
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3137
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3137
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3137
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3137
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3137
common name: 5-[3''-(β-D-glucopyranosyloxy)propyl]-7-methoxy-2-(3',4'-methylenedioxyphenyl)benzofuran
part of metabolic class: Lignoids

3138
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3138
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3138
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3138
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3138
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3138
common name: 5-[3''-(β-D-glucopyranosyloxy)propyl]-7-methoxy-2-(3',4'-dimethoxyphenyl)benzofuran
part of metabolic class: Lignoids

3139
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3139
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3139
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3139
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3139
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3139
common name: Di-hydrodehydrodiconiferyl alcohol
part of metabolic class: Lignoids

3140
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3140
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3140
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3140
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3140
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3140
common name: 3β-Friedelanol
part of metabolic class: Triterpenoid

3141
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3141
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3141
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3141
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3141
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3141
common name: Friedelin
part of metabolic class: Triterpenoid

3142
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3142
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3142
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3142
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3142
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3142
common name: Alboside I
part of metabolic class: Iridoid

3143
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3143
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3143
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3143
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3143
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3143
common name: Alboside II
part of metabolic class: Iridoid

3144
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3144
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3144
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3144
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3144
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3144
common name: Alboside III
part of metabolic class: Iridoid

3145
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3145
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3145
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3145
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3145
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3145
common name: Alboside IV
part of metabolic class: Iridoid

3158
type: Compound
has descriptors: 3158
is identified by: 3158
common name: 3-(3',7 '-dimethyl-2',6 '-octadienyl)-4-methoxy-benzoic acid
smiles: C\C(CC/C=C(C)/C)=C/CC1=C(OC)C=CC(C(O)=O)=C1
part of metabolic class: Aromatic+acid

3159
type: Compound
has descriptors: 3159
is identified by: 3159
common name: 1-(3',4'-Dimethoxycinnamoyl)cyclopentane-2R,3R-diol
smiles: COC1=C(OC)C=CC(/C=C/C(O[C@H]2CC[C@@H](O)[C@H]2O)=O)=C1

3160
type: Compound
has descriptors: 3160
is identified by: 3160
common name: Nitensidine A
smiles: N=C(NC/C=C(C)\CC/C=C(C)/C)NC/C=C(CC/C=C(C)/C)/C
part of metabolic class: Alkaloids

3161
type: Compound
has descriptors: 3161
is identified by: 3161
common name: Nitensidine B
smiles: N=C(N)N(C/C=C(CC/C=C(C)/C)\C)C/C=C(CC/C=C(C)/C)/C
part of metabolic class: Alkaloids

3162
type: Compound
has descriptors: 3162
is identified by: 3162
common name: Nitensidine C
smiles: N=C(N(C)C/C=C(C)\CC/C=C(C)/C)N(C)C/C=C(CC/C=C(C)/C)/C
part of metabolic class: Alkaloids

3163
type: Compound
has descriptors: 3163
is identified by: 3163
common name: 3-acetylcatechin
part of metabolic class: Flavanol

3164
type: Compound
has descriptors: 3164
is identified by: 3164
common name: N-[7-(3',4'-methylenedioxyphenyl)-2(Z),4(Z)-heptadienoyl]pyrrolidine
smiles: O=C(N3CCCC3)\C=C/C=C\CCC1=CC=C2C(OCO2)=C1
part of metabolic class: Alkaloids

3165
type: Compound
has descriptors: 3165
is identified by: 3165
common name: Aquifoliunine E-III
part of metabolic class: Sesquiterpenoid

3166
type: Compound
has descriptors: 3166
is identified by: 3166
common name: Aquifoliunine E-IV
part of metabolic class: Sesquiterpenoid

3167
type: Compound
has descriptors: 3167
is identified by: 3167
common name: Viburgenin
part of metabolic class: Triterpenoid

3168
type: Compound
has descriptors: 3168
is identified by: 3168
common name: Viburgenin tetraacetate
part of metabolic class: Triterpenoid

3169
type: Compound
has descriptors: 3169
is identified by: 3169
common name: Trachelosperogenin B
part of metabolic class: Triterpenoid

3170
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3170
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3170
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3170
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3170
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3170
common name: Canaric acid
part of metabolic class: Triterpenoid

3171
type: Compound
has descriptors: 3171
is identified by: 3171
common name: Methyl canarate
part of metabolic class: Triterpenoid

3172
type: Compound
has descriptors: 3172
is identified by: 3172
common name: Plumericin
part of metabolic class: Iridoid

3173
type: Compound
has descriptors: 3173
is identified by: 3173
common name: Isoplumericin
part of metabolic class: Iridoid

3174
type: Compound
has descriptors: 3174
is identified by: 3174
common name: Lupeol cinnamate
part of metabolic class: Triterpenoid

3175
type: Compound
has descriptors: 3175
is identified by: 3175
common name: α-Amyrin cinnamate
part of metabolic class: Triterpenoid

3176
type: Compound
has descriptors: 3176
is identified by: 3176
common name: Lupeol acetate, 3-O-acetyllupeol
part of metabolic class: Triterpenoid

3652
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3652
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3652
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3652
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3652
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3652
common name: α-Gardiol
part of metabolic class: Iridoid

3654
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3654
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3654
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3654
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3654
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3654
common name: β-Gardiol
part of metabolic class: Iridoid

3666
type: Compound
has descriptors: 3666
is identified by: 3666
common name: Mollugoside methyl ester
part of metabolic class: Iridoid

3668
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3668
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3668
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3668
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3668
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3668
common name: Formosinoside
part of metabolic class: Iridoid

3680
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3680
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3680
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3680
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3680
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3680
common name: Hexaacetate formosinoside derivative
part of metabolic class: Iridoid

3682
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3682
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3682
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3682
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3682
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3682
common name: 3-O-β-D-glucopyranosyl-28-O-β-D-glucopyranosyl quinovic acid
part of metabolic class: Triterpenoid

3685
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3685
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3685
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3685
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3685
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3685
common name: Quercetin-3'-O-methyl-3-O-β-D-rhamnopyranoside
part of metabolic class: Flavonol

3687
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3687
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3687
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3687
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3687
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3687
common name: Galioside aglicone
part of metabolic class: Iridoid

3689
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3689
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3689
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3689
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3689
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3689
common name: Apodanthoside
part of metabolic class: Iridoid

3691
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3691
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3691
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3691
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3691
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3691
common name: 11-O-trans-feruloylteucrein
part of metabolic class: Iridoid

3693
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3693
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3693
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3693
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3693
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3693
common name: Teucrein
part of metabolic class: Iridoid

3700
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3700
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3700
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3700
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3700
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3700
common name: Canavaline
part of metabolic class: Piperidine+alkaloid

3702
type: Compound
has descriptors: 3702
is identified by: 3702
common name: Leptophyllin A
part of metabolic class: Piperidine+alkaloid

3704
type: Compound
has descriptors: 3704
is identified by: 3704
common name: 3-Acetylleptophyllin A
part of metabolic class: Piperidine+alkaloid

3706
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3706
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3706
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3706
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3706
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3706
common name: (+)-Spectaline
part of metabolic class: Piperidine+alkaloid

3708
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3708
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3708
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3708
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3708
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3708
common name: Iso-6-canavaline
part of metabolic class: Piperidine+alkaloid

3710
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3710
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3710
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3710
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3710
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3710
common name: Leptophyllin B
part of metabolic class: Piperidine+alkaloid

3722
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3722
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3722
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3722
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3722
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3722
common name: Aquifoliunine E-I
part of metabolic class: Sesquiterpenoid

3724
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3724
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3724
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3724
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3724
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3724
common name: Aquifoliunine E-II
part of metabolic class: Sesquiterpenoid

3726
type: Compound
has descriptors: 3726
is identified by: 3726
common name: Austdiol diacetate
part of metabolic class: Polyketides

3728
type: Compound
has descriptors: 3728
is identified by: 3728
common name: Mycoleptone A tetraacetate
part of metabolic class: Polyketides

3734
type: Compound
has descriptors: 3734
is identified by: 3734
common name: β-lapachone
smiles: O=C(C1=CC=CC=C1C3=C2CCC(C)(C)O3)C2=O
part of metabolic class: Aromatic derivatives

3736
type: Compound
has descriptors: 3736
is identified by: 3736
common name: Chaetoglobosin D
smiles: C=C4[C@@H](O)[C@H](/C=C/C[C@@H](C)/C=C(C)\[C@H](O)C/5=O)[C@]([C@]([H])3[C@@H]4C)([C@](/C=C5)=O)C(NC3CC2=CNC1=CC=CC=C12)=O
part of metabolic class: Polyketides

3738
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3738
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3738
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3738
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3738
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3738
common name: (R)-MPA-chaetoviridin D
part of metabolic class: Polyketides

3740
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3740
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3740
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3740
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3740
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3740
common name: 1-Epiloganetin
part of metabolic class: Iridoid

3742
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3742
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3742
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3742
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3742
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3742
common name: 1β-Hydroxy-dihydrocornin aglycone
part of metabolic class: Iridoid

3744
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3744
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3744
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3744
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3744
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3744
common name: 1α-Hydroxydihydrocornin aglycone
part of metabolic class: Iridoid

3746
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3746
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3746
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3746
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3746
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3746
common name: Loganetin diacetate
part of metabolic class: Iridoid

3748
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3748
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3748
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3748
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3748
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3748
common name: 1β-Hydroxy-dihydrocornin aglycone diacetate
part of metabolic class: Iridoid

3750
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3750
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3750
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3750
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3750
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3750
common name: 2-Phenylethyl caffeoate
smiles: O=C(/C=C/C2=CC(O)=C(C=C2)O)OCCC1=CC=CC=C1
part of metabolic class: Phenylpropanoids

3752
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3752
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3752
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3752
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3752
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3752
common name: 2-Methyl-4-hydroxy-butyl caffeoate
smiles: O=C(/C=C/C1=CC(O)=C(C=C1)O)OCC(CCO)C
part of metabolic class: Phenylpropanoids

3754
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3754
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3754
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3754
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3754
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3754
common name: 23-hydroxyursolic acid methyl ester
part of metabolic class: Triterpenoid

3756
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3756
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3756
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3756
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3756
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3756
common name: 23-hydroxyoleanolic acid methyl ester
part of metabolic class: Triterpenoid

3758
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3758
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3758
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3758
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3758
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3758
part of metabolic class: Triterpenoid

3760
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3760
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3760
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3760
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3760
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3760
part of metabolic class: Triterpenoid

3762
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3762
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3762
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3762
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3762
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3762
part of metabolic class: Triterpenoid

3764
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3764
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3764
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3764
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3764
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3764
common name: 3β,19α,23,24-tetrahydroxy-12-oleanen-28-oic acid
part of metabolic class: Triterpenoid

3772
type: Compound
has descriptors: 3772
is identified by: 3772
common name: 6-hydroxy-3-piperonylcoumarin

3774
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3774
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3774
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3774
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3774
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3774
common name: Fargesin
part of metabolic class: Lignoids

3778
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3778
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3778
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3778
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3778
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3778
common name: 3-(1,3-Benzodioxol-5-yl)-2-oxo-2H-chromen-6-yl-acetate

3782
type: Compound
has descriptors: 3782
is identified by: 3782
common name: (S)-MPA-chaetoviridin D
part of metabolic class: Polyketides

3786
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3786
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3786
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3786
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3786
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3786
common name: Ergosterol peroxide
part of metabolic class: Steroids

3788
type: Compound
has descriptors: 3788
is identified by: 3788
common name: (R)-MPA-4'-epichaetoviridin A
part of metabolic class: Polyketides

3790
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3790
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3790
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3790
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3790
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3790
common name: Chaetoglobosin B
part of metabolic class: Polyketides

3792
type: Compound
has descriptors: 3792
is identified by: 3792
common name: 3-(1,3-Benzodioxol-5-yl)-6-{[(1E)-1H-pyrrol-2-ylmethylene]amino}-2H-chromen-2-one
smiles: O=C1C(C3=CC2=C(C=C3)OCO2)=CC(C=C(C=C5)/N=C/C4=CC=CN4)=C5O1

3794
type: Compound
has descriptors: 3794
is identified by: 3794
common name: 3-β-deacetylfissinolide
part of metabolic class: Triterpenoid

3796
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3796
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3796
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3796
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3796
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3796
common name: Chaetoglobosin E
part of metabolic class: Polyketides

3798
type: Compound
has descriptors: 3798
is identified by: 3798
common name: 1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol
smiles: OC(C#C)C1=CC(OC)=C(OC)C(OC)=C1

3800
type: Compound
has descriptors: 3800
is identified by: 3800
common name: (2R,5S)-diethyl 2-(4-(benzyloxy)-3,5-dimethoxyphenyl)-dihydro-5-(3,4,5-trimethoxyphenyl)-4-methylenefuran-3,3(2H)-dicarboxylate

3802
type: Compound
has descriptors: 3802
is identified by: 3802
common name: (2S,5S)-diethyl 2-(4-(benzyloxy)-3,5-dimethoxyphenyl)-dihydro-5-(3,4,5-trimethoxyphenyl)-4-methylenefuran-3,3(2H)-dicarboxylate

3804
type: Compound
has descriptors: 3804
is identified by: 3804
common name: (2R,5S)-2-(4-(benzyloxy)-3,5-dimethoxyphenyl)-2,5-dihydro-5-(3,4,5-trimethoxyphenyl)-4-methylfuran-3-carboxylic acid

3806
type: Compound
has descriptors: 3806
is identified by: 3806
common name: 6,4'-dihydroxy-3-phenylcoumarin

3808
type: Compound
has descriptors: 3808
is identified by: 3808
common name: 6,4'-diacetoxy-3-phenylcoumarin

3810
type: Compound
has descriptors: 3810
is identified by: 3810
common name: 6,2'-dihydroxy-3-phenylocoumarin

3813
type: Compound
has descriptors: 3813
is identified by: 3813
common name: 6,2'-diacetoxy-3-phenylcoumarin

3815
type: Compound
has descriptors: 3815
is identified by: 3815
common name: 6,3',4'-trihydroxy-3-phenylcoumarin

3817
type: Compound
has descriptors: 3817
is identified by: 3817
common name: 4-(6-acetoxy-2-oxo-2H-chromen-3-yl)-1,2-phenylene diacetate

3819
type: Compound
has descriptors: 3819
is identified by: 3819
common name: Mycoleptone B
part of metabolic class: Polyketides

3821
type: Compound
has descriptors: 3821
is identified by: 3821
common name: Mycoleptone C
part of metabolic class: Polyketides

3823
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3823
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3823
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3823
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3823
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3823
common name: Eugenitin
smiles: Oc1c(C)c(OC)cc(OC(C)=C2)c1C2=O
part of metabolic class: Chromone

3825
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3825
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3825
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3825
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3825
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3825
common name: Chimarrhinin
part of metabolic class: Lignoids

3827
type: Compound
has descriptors: 3827
is identified by: 3827
common name: Methyl (3R,4R,5R)-3-{[(2Z)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylate
part of metabolic class: Phenylpropanoids

3829
type: Compound
has descriptors: 3829
is identified by: 3829
common name: 8-hydroxy-3-piperonylcoumarin

3831
type: Compound
has descriptors: 3831
is identified by: 3831
common name: (2S,5S)-2-(4-(benzyloxy)-3,5-dimethoxyphenyl)-2,5-dihydro-5-(3,4,5-trimethoxyphenyl)-4-methylfuran-3-carboxylic acid

3833
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3833
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3833
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3833
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3833
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3833
common name: Aphidicolin
part of metabolic class: Diterpenoid

3835
type: Compound
has descriptors: 3835
is identified by: 3835
common name: Desglymidodrine
smiles: COC1=CC=C(OC)C(C(O)CN)=C1
part of metabolic class: Aromatic derivatives

3837
type: Compound
has descriptors: 3837
is identified by: 3837
common name: 7-hydroxy-3-piperonylcoumarin

3839
type: Compound
has descriptors: 3839
is identified by: 3839
common name: 3-(1,3-Benzodioxol-5-yl)-2-oxo-2H-chromen-7-yl-acetate

3841
type: Compound
has descriptors: 3841
is identified by: 3841
common name: 6,7-dihydroxy-3-piperonylcoumarin

3929
type: Compound
has descriptors: 3929
is identified by: 3929
common name: 3-(1,3-Benzodioxol-5-yl)-2H-chromen-2-one

3931
type: Compound
has descriptors: 3931
is identified by: 3931
common name: 5'-epichaetoviridin A
part of metabolic class: Polyketides

3933
type: Compound
has descriptors: 3933
is identified by: 3933
common name: (S)-MPA-5'-epichaetoviridin A
part of metabolic class: Polyketides

3935
type: Compound
has descriptors: 3935
is identified by: 3935
common name: methyl 2-(4-(benzyloxy)-3,5-dimethoxyphenyl)-2,5-dihydro-5-(3,4,5-trimethoxyphenyl)-4-methylfuran-3-carboxylate

3937
type: Compound
has descriptors: 3937
is identified by: 3937
common name: ((2R,5S)-2-(4-(benzyloxy)-3,5-dimethoxyphenyl)-2,5-dihydro-5-(3,4,5-trimethoxyphenyl)-4-methylfuran-3-yl)methanol

3939
type: Compound
has descriptors: 3939
is identified by: 3939
common name: ((2S,5S)-2-(4-(benzyloxy)-3,5-dimethoxyphenyl)-2,5-dihydro-5-(3,4,5-trimethoxyphenyl)-4-methylfuran-3-yl)methanol

3941
type: Compound
has descriptors: 3941
is identified by: 3941
common name: 2-(4-(benzyloxy)-3,5-dimethoxyphenyl)-2,5-dihydro-5-(3,4,5-trimethoxyphenyl)-3,4-dimethylfuran

3943
type: Compound
has descriptors: 3943
is identified by: 3943
common name: 4-(tetrahydro-5-(3,4,5-trimethoxyphenyl)-3,4-dimethylfuran-2-yl)-2,6-dimethoxyphenol

3945
type: Compound
has descriptors: 3945
is identified by: 3945
common name: 3-phenylcoumarin

3947
type: Compound
has descriptors: 3947
is identified by: 3947
common name: (2R,5S)-2,5-dihydro-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-4-methylfuran-3-carboxylic acid

3949
type: Compound
has descriptors: 3949
is identified by: 3949
common name: (2S,5S)-2,5-dihydro-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-4-methylfuran-3-carboxylic acid

3951
type: Compound
has descriptors: 3951
is identified by: 3951
common name: 4-((2S,5S)-2,5-dihydro-3-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-4-methylfuran-2-yl)-2,6-dimethoxyphenol

3953
type: Compound
has descriptors: 3953
is identified by: 3953
common name: diethyl 2-(3,4,5-trimethoxybenzylidene)malonate
smiles: COC1=CC(/C=C(C(OCC)=O)\C(OCC)=O)=CC(OC)=C1OC

3955
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3955
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3955
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3955
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3955
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3955
common name: Menisperine
part of metabolic class: Alkaloids

3957
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3957
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3957
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3957
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3957
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3957
common name: Xanthoplanine
part of metabolic class: Alkaloids

3959
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3959
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3959
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3959
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3959
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3959
common name: Quercetin-3-O-α-L-arabinopyranoside; guiajaverin
part of metabolic class: Flavonol

3961
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3961
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3961
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3961
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3961
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3961
common name: Quercetin-3-O-allopyranoside
part of metabolic class: Flavonol

3963
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3963
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3963
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3963
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3963
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3963
common name: Cryptomoscatone E3; 5,6-dihydro-6-[(2'S,4'R,6'R,7'E)-2',4',6'-trihydroxy-8'-phenyl-7'-octenyl]-2-pyrone
part of metabolic class: Styryl+Pyrone

3965
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3965
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3965
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3965
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3965
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3965
common name: Cryptomoscatone D1
part of metabolic class: Styryl+Pyrone

3967
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3967
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3967
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3967
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3967
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3967
common name: Cryptomoscatone F1; 5,6-dihydro-6-[(4'S,6'R,8'R,1'E,9'E)-4',6',8'-trihydroxy-10'-phenyl-1',9'-decadienyl]-2-pyrone
smiles: O[C@H](C[C@H](O)C[C@@H](O)C/C=C/[C@@H]2OC(C=CC2)=O)/C=C/C1=CC=CC=C1
part of metabolic class: Styryl+Pyrone

3969
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3969
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3969
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3969
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3969
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3969
common name: Deacetylcryptocaryalactone
smiles: O[C@@H](C[C@@H]2OC(C=CC2)=O)/C=C/C1=CC=CC=C1
part of metabolic class: Styryl+Pyrone

3971
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3971
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3971
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3971
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3971
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3971
common name: Cryptomoscatone E1; (6R)-5,6-dihydro-6-[(4'R,6'R,1'E,7'E)-4',6'-dihydroxy-8'-phenyl-1',7'-octadienyl]-2-pyrone
smiles: O[C@H](C[C@H](O)C/C=C/[C@@H]2OC(C=CC2)=O)/C=C/C1=CC=CC=C1
part of metabolic class: Styryl+Pyrone

3973
type: Compound
has descriptors: 3973
is identified by: 3973
common name: methyl 2,5-dihydro-2,5-bis(3,4,5-trimethoxyphenyl)-4-methylfuran-3-carboxylate

3975
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3975
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3975
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3975
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3975
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3975
common name: Arjungenin
part of metabolic class: Triterpenoid

3977
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3977
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3977
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3977
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3977
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3977
common name: Arjunglucoside I
part of metabolic class: Triterpenoid

3979
type: Compound
has descriptors: 3979
is identified by: 3979
common name: Trachelosperoside E-1
part of metabolic class: Triterpenoid

3981
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3981
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3981
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3981
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3981
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3981
common name: Trachelosperosides B-1
part of metabolic class: Triterpenoid

3983
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3983
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3983
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3983
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3983
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3983
common name: Acteoside; [β-3,4-dihydroxyphenyl)-ethyl]-(3'-O-α-L-rhamnopyranosyl)-(4'-O-cafeoyl)-β-D-glycopyranoside, verbascoside
part of metabolic class: Phenylpropanoids

3985
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3985
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3985
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3985
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3985
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3985
common name: 1-(p-Methoxybenzoyl)-6,7-methylenedioxyisoquinoline
part of metabolic class: Quinoline+alkaloid

3987
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3987
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3987
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3987
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3987
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3987
common name: 1-(Hydroxy-p-metkoxybenzyl)-6,7-methylenedioxyisoquinoline
part of metabolic class: Quinoline+alkaloid

3989
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3989
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3989
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3989
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3989
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3989
common name: 1,2-Dihydro-1-(p-methoxybenzoyl)-6,7-methylenedioxy-isoquinoline
part of metabolic class: Quinoline+alkaloid

3991
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3991
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3991
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3991
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3991
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3991
common name: 1,2-Dihydro-1-(hydroxy-p-methoxybenzyl)-6,7-methylenedioxyisoquinoline
part of metabolic class: Quinoline+alkaloid

3993
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3993
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3993
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3993
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3993
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3993
common name: 11-Eudesmen-4α-ol
part of metabolic class: Sesquiterpenoid

3995
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3995
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3995
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3995
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3995
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3995
common name: 4-Furanoeudesmen-6-one
part of metabolic class: Sesquiterpenoid

3997
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3997
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3997
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3997
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3997
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3997
common name: 1,4-Furanoeudesmadien-6-one
part of metabolic class: Sesquiterpenoid

3999
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/3999
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/3999
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/3999
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/3999
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/3999
common name: Cryptomoscatone D2; (6R)-5,6-dihydro-6-[(2'R,4'R,5'E)-2',4'-dihydroxy-6'-phenyl-5'-hexenyl]-2-pyrone
smiles: O[C@H](C[C@@H](O)CC2OC(C=CC2)=O)/C=C/C1=CC=CC=C1
part of metabolic class: Styryl+Pyrone

4001
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4001
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4001
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4001
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4001
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4001
common name: Cryptofolione; (6R)-5,6-dihydro-6-[(2'R,4'R,5'E)-2',4'-dihydroxy-6'-phenyl-5'-hexenyl]-2-pyrone
smiles: O[C@H](C[C@H](O)C/C=C/[C@@H]2OC(C=CC2)=O)/C=C/C1=CC=CC=C1
part of metabolic class: Styryl+Pyrone

4003
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4003
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4003
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4003
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4003
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4003
common name: Cryptomoscatone E2; (6R)-5,6-dihydro-6-[(4'S,6'R,1'E,7'E)-4',6'-dihydroxy-8'-phenyl-1',7'-octadienyl]-2-pyrone
smiles: O[C@H](C[C@@H](O)C/C=C/[C@@H]2OC(C=CC2)=O)/C=C/C1=CC=CC=C1
part of metabolic class: Styryl+Pyrone

4005
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4005
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4005
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4005
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4005
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4005
common name: Kaempferol-3-O-α-L-(4''-E-p-coumaroyl)-rhamnoside
part of metabolic class: Flavonol

4007
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4007
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4007
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4007
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4007
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4007
common name: Kaempferol-3-O-α-L-(4''-Z-p-coumaroyl)-rhamnoside
part of metabolic class: Flavonol

4009
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4009
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4009
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4009
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4009
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4009
common name: Squalene
smiles: C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/C
part of metabolic class: Triterpenoid

4011
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4011
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4011
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4011
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4011
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4011
common name: Phytol
smiles: C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C
part of metabolic class: Diterpenoid

4013
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4013
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4013
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4013
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4013
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4013
common name: Sitostenone; Stigmast-4-en-3-one
part of metabolic class: Steroids

4018
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4018
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4018
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4018
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4018
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4018
common name: (-)-Eriodictyol; (2R)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-chromen-4-one
part of metabolic class: Flavanone

4020
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4020
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4020
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4020
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4020
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4020
common name: (-)-Butin; (2S)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-4H-chromen-4-one
part of metabolic class: Flavanone

4022
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4022
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4022
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4022
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4022
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4022
common name: Luteolin; 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
part of metabolic class: Flavone

4024
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4024
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4024
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4024
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4024
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4024
common name: 3',4',7-Trihydroxyflavone; 2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one
part of metabolic class: Flavone

4026
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4026
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4026
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4026
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4026
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4026
common name: Butein; (2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
smiles: OC1=CC(O)=C(C(/C=C/C2=CC(O)=C(O)C=C2)=O)C=C1
part of metabolic class: Chalcones

4028
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4028
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4028
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4028
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4028
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4028
common name: Sulfuretin; (2Z)-2-(3,4-dihydroxybenzylidene)-6-hydroxy-1-benzofuran-3(2H)-one
smiles: OC(C=C3)=C(O)C=C3/C=C2/C(C1=CC=C(O)C=C1O2)=O
part of metabolic class: Flavonoids

4030
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4030
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4030
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4030
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4030
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4030
common name: 4β,5-Dihydro-2',3'-dihydroxy-15-desoxy-goyazensolide
part of metabolic class: Sesquiterpenoid

4032
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4032
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4032
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4032
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4032
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4032
common name: 4β,5-dihydro-1',2'-epoxy-eremantholide-C
part of metabolic class: Sesquiterpenoid

4034
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4034
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4034
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4034
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4034
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4034
common name: Jatrowediol
part of metabolic class: Diterpenoid

4036
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4036
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4036
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4036
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4036
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4036
common name: Jatrogrossidion
part of metabolic class: Diterpenoid

4038
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4038
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4038
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4038
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4038
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4038
common name: 4Z-Jatrogrossidentadion
part of metabolic class: Diterpenoid

4040
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4040
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4040
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4040
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4040
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4040
common name: 15-Epi-4Z-jatrogrossidentadion
part of metabolic class: Diterpenoid

4042
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4042
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4042
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4042
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4042
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4042
common name: 4E-Jatrogrossidentadion
part of metabolic class: Diterpenoid

4044
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4044
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4044
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4044
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4044
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4044
common name: 15-Epi-4E-jatrogrossiden-tadion
part of metabolic class: Diterpenoid

4046
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4046
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4046
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4046
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4046
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4046
common name: 2-Hydroxyisojatrogrossidion
part of metabolic class: Diterpenoid

4048
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4048
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4048
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4048
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4048
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4048
common name: 2-Epihydroxyisojatrogrossidion
part of metabolic class: Diterpenoid

4050
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4050
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4050
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4050
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4050
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4050
common name: Cryptomoscatone E2 diacetate
smiles: O=C(C=CC2)O[C@H]2/C=C/C[C@H](OC(C)=O)C[C@@H](OC(C)=O)/C=C/C1=CC=CC=C1
part of metabolic class: Styryl+Pyrone

4052
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4052
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4052
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4052
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4052
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4052
common name: Cryptopyranmoscatone A1; (6R)-5,6-dihydro-6-[(2'S,4'R,5'S,6'R,7'E)-2',6'-epoxy-4',5'-dihydroxy-8'-phenyl-7'-octenyl]-2-pyrone
part of metabolic class: Styryl+Pyrone

4054
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4054
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4054
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4054
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4054
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4054
common name: Cryptopyranmoscatone A1 diacetate
part of metabolic class: Styryl+Pyrone

4056
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4056
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4056
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4056
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4056
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4056
common name: Cryptopyranmoscatone B1; (6R)-5,6-dihydro-6-[(4'S,6'R,7'S,8'R,1'E,9'E)-4',8'-epoxy-6',7'-dihydroxy-10'-phenyl-1',9'-decadienyl]-2-pyrone
smiles: O[C@@H]2C[C@@H](O[C@H](/C=C/C3=CC=CC=C3)[C@H]2O)C/C=C/[C@@H]1OC(C=CC1)=O
part of metabolic class: Styryl+Pyrone

4058
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4058
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4058
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4058
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4058
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4058
common name: Cryptopyranmoscatone B1 diacetate
part of metabolic class: Styryl+Pyrone

4060
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4060
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4060
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4060
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4060
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4060
common name: Cryptopyranmoscatone A2
part of metabolic class: Styryl+Pyrone

4062
type: Compound
has descriptors: 4062
is identified by: 4062
common name: Cryptopyranmoscatone B2
smiles: O[C@H]1C[C@@H](O[C@H](/C=C/C2=CC=CC=C2)[C@H]1O)C/C=C/[C@@H]3OC(C=CC3)=O
part of metabolic class: Styryl+Pyrone

4064
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4064
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4064
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4064
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4064
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4064
common name: Cryptopyranmoscatone A3; (6R)-5,6-dihydro-6-[(2'S,4'R,5'R,6'R,7'E)-2',6'-epoxy-4',5'-dihydroxy-8'-phenyl-7'-octenyl]-2-pyrone
part of metabolic class: Styryl+Pyrone

4066
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4066
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4066
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4066
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4066
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4066
common name: Cryptopyranmoscatone B4; (6R)-5,6-dihydro-6-[(4'S,6'R,7'R,8'S,1'E,9'E)-4',8'-epoxy-6',7'-dihydroxy-10'-phenyl-1',9'-decadienyl]-2-pyrone
smiles: O[C@@H]2C[C@@H](O[C@@H](/C=C/C3=CC=CC=C3)[C@@H]2O)C/C=C/[C@@H]1OC(C=CC1)=O
part of metabolic class: Styryl+Pyrone

4068
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4068
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4068
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4068
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4068
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4068
common name: (2S,3S,4R)-4-Hydroxy-2,3-dimethyl-5,6-methylenedioxy-4-piperonyl-1- tetralone
part of metabolic class: Lignoids

4070
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4070
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4070
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4070
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4070
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4070
part of metabolic class: Lignoids

4072
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4072
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4072
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4072
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4072
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4072
common name: Hydroxy-otobain
part of metabolic class: Lignoids

4074
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4074
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4074
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4074
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4074
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4074
common name: Otobain
part of metabolic class: Lignoids

4076
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4076
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4076
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4076
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4076
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4076
part of metabolic class: Lignoids

4078
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4078
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4078
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4078
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4078
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4078
part of metabolic class: Lignoids

4080
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4080
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4080
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4080
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4080
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4080
common name: (3R,4R)-3,4-Dihydro-4,6-dihydroxy-3-methyl-1-oxo-1H-isochromene-5-carboxylic acid
part of metabolic class: Coumarin

4083
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4083
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4083
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4083
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4083
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4083
common name: (R)-7-Hydroxymellein
smiles: C[C@@H](O2)CC1=CC=C(O)C(O)=C1C2=O
part of metabolic class: Coumarin

4085
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4085
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4085
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4085
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4085
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4085
common name: (3R,4R)-4,7-Dihydroxymellein
part of metabolic class: Coumarin

4090
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4090
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4090
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4090
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4090
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4090
common name: Leiokinine A
smiles: O=C2C(OC)=C(CCC)N(C)C1=CC=CC=C12
part of metabolic class: Alkaloids

4092
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4092
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4092
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4092
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4092
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4092
common name: Leptomerine
smiles: O=C2C=C(CCC)N(C)C1=CC=CC=C12
part of metabolic class: Alkaloids

4094
type: Compound
has descriptors: 4094
is identified by: 4094
common name: Kokusaginine
smiles: COC2=C3C(OC=C3)=NC1=CC(OC)=C(OC)C=C12
part of metabolic class: Alkaloids

4096
type: Compound
has descriptors: 4096
is identified by: 4096
common name: Skimmianine
smiles: COc1c(OC)ccc2c1N=C(OC=C3)C3=C2OC
part of metabolic class: Quinoline+alkaloid

4098
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4098
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4098
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4098
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4098
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4098
common name: maculine; kokusagine
smiles: COC2=C3C(OC=C3)=NC1=CC4=C(OCO4)C=C12
part of metabolic class: Quinoline+alkaloid

4100
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4100
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4100
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4100
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4100
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4100
common name: flindersiamine
part of metabolic class: Quinoline+alkaloid

4102
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4102
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4102
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4102
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4102
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4102
part of metabolic class: Flavonol

4104
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4104
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4104
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4104
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4104
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4104
smiles: OCC(C(CO)O)=C
part of metabolic class: Hemiterpenoid

4106
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4106
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4106
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4106
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4106
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4106
common name: Liriodendrin
part of metabolic class: Lignoids

4108
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4108
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4108
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4108
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4108
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4108
common name: Lup-20(29)-en-3β-O-hexanoate
part of metabolic class: Triterpenoid

4110
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4110
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4110
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4110
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4110
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4110
common name: Lupeol dihydrocinnamate
part of metabolic class: Triterpenoid

4112
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4112
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4112
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4112
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4112
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4112
common name: 3-Acetyl aleuritolic acid
part of metabolic class: Triterpenoid

4114
type: Compound
has descriptors: 4114
is identified by: 4114
part of metabolic class: Polyketides

4116
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4116
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4116
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4116
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4116
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4116
common name: 19,20-Epoxycytochalasin D
part of metabolic class: Polyketides

4118
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4118
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4118
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4118
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4118
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4118
common name: 19,20-Epoxycytochalasin C
part of metabolic class: Polyketides

4120
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4120
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4120
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4120
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4120
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4120
common name: 19,20-Epoxycytochalasin N
part of metabolic class: Polyketides

4122
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4122
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4122
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4122
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4122
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4122
common name: 19,20-Epoxycytochalasin Q
part of metabolic class: Polyketides

4124
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4124
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4124
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4124
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4124
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4124
common name: 19,20-Epoxycytochalasin R
part of metabolic class: Polyketides

4126
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4126
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4126
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4126
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4126
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4126
common name: 9,15-Dihydroxy-presilphiperfolan-4-oic acid
part of metabolic class: Sesquiterpenoid

4128
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4128
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4128
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4128
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4128
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4128
common name: 15-Acetoxy-9-hydroxy-presilphiperfolan-4-oic acid
part of metabolic class: Sesquiterpenoid

4130
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4130
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4130
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4130
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4130
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4130
common name: Phaseolinone
part of metabolic class: Sesquiterpenoid

4132
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4132
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4132
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4132
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4132
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4132
common name: Phomenone
part of metabolic class: Sesquiterpenoid

4134
type: Compound
has descriptors: 4134
is identified by: 4134
common name: 6-hydroxy-3-phenylcoumarin

4136
type: Compound
has descriptors: 4136
is identified by: 4136
common name: 6-acetoxy-3-phenylcoumarin

4138
type: Compound
has descriptors: 4138
is identified by: 4138
common name: 2,5-dihydro-2,5-bis(3,4,5-trimethoxyphenyl)-4-methylfuran-3-ol

4140
type: Compound
has descriptors: 4140
is identified by: 4140
common name: Chalepin
part of metabolic class: Coumarin

4142
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4142
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4142
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4142
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4142
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4142
common name: rauianin
smiles: CC3=C2c1c(OCC2OC3=O)ccc(C=C4)c1OC4=O
part of metabolic class: Coumarin

4144
type: Compound
has descriptors: 4144
is identified by: 4144
smiles: CC(C=C)(C)C2=CC1=CC=C(O)C=C1OC2=O
part of metabolic class: Coumarin

4146
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4146
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4146
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4146
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4146
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4146
common name: Methyl gallate
smiles: O=C(OC)C1=CC(O)=C(O)C(O)=C1
part of metabolic class: Aromatic derivatives

4148
type: Compound
has descriptors: 4148
is identified by: 4148
common name: 6-hydroxy-3-(3-hydroxyphenyl)-2H-chromen-2-one

4150
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4150
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4150
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4150
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4150
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4150
common name: n-Propyl gallate
smiles: O=C(OCCC)C1=CC(O)=C(O)C(O)=C1
part of metabolic class: Aromatic derivatives

4152
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4152
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4152
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4152
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4152
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4152
common name: Isopropyl gallate
smiles: O=C(OC(C)C)C1=CC(O)=C(O)C(O)=C1
part of metabolic class: Aromatic derivatives

4154
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4154
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4154
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4154
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4154
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4154
common name: n-Butyl gallate
smiles: O=C(OCCCC)C1=CC(O)=C(O)C(O)=C1
part of metabolic class: Aromatic derivatives

4156
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4156
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4156
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4156
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4156
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4156
common name: Isobutyl gallate
smiles: O=C(OCC(C)C)C1=CC(O)=C(O)C(O)=C1
part of metabolic class: Aromatic derivatives

4158
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4158
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4158
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4158
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4158
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4158
common name: n-Pentyl gallate
smiles: O=C(OCCCCC)C1=CC(O)=C(O)C(O)=C1
part of metabolic class: Aromatic derivatives

4160
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4160
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4160
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4160
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4160
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4160
common name: 3,4,5-Triacetoxybenzoic acid
part of metabolic class: Aromatic derivatives

4162
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4162
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4162
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4162
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4162
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4162
common name: Lauryl gallate
smiles: O=C(OCCCCCCCCCCCC)C1=CC(O)=C(O)C(O)=C1
part of metabolic class: Aromatic derivatives

4164
type: Compound
has descriptors: 4164
is identified by: 4164
common name: p-Coumaric acid
smiles: OC1=CC=C(/C=C/C(O)=O)C=C1
part of metabolic class: Phenylpropanoids

4166
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4166
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4166
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4166
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4166
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4166
common name: N-1,N-2,N-3-Triisopentenylguanidine
smiles: C/C(C)=C\C/N=C(NC/C=C(C)\C)\NC/C=C(C)\C
part of metabolic class: Alkaloids

4169
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4169
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4169
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4169
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4169
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4169
common name: Casearupestrin A
part of metabolic class: Diterpenoid

4171
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4171
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4171
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4171
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4171
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4171
common name: Casearupestrin B
part of metabolic class: Diterpenoid

4173
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4173
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4173
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4173
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4173
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4173
common name: Casearupestrin C
part of metabolic class: Diterpenoid

4175
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4175
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4175
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4175
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4175
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4175
common name: Casearupestrin D
part of metabolic class: Diterpenoid

4177
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4177
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4177
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4177
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4177
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4177
common name: 2,7-Di-O-acetylcasearupestrin A
part of metabolic class: Diterpenoid

4179
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4179
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4179
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4179
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4179
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4179
common name: 2,6-di-O-acetylcasearupestrin D
part of metabolic class: Diterpenoid

4181
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4181
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4181
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4181
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4181
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4181
common name: 3-Methyl sargaquinoic acid; 2,3-Dimehtyl-6-[(2E,6E,10Z)-3,7,15-trimethyl-11-carboxyl-2,6,10,14-hexadecatetraenyl-2,5-cyclohexadiene-1,4-dione
smiles: C\C(CC/C=C(CC/C=C(C(O)=O)/CC/C=C(C)/C)\C)=C/CC1=CC(C(C)=C(C)C1=O)=O
part of metabolic class: Aromatic derivatives

4183
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4183
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4183
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4183
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4183
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4183
common name: 15'-(3,4-Methylenedioxyphenyl)-pentadecanoic acid
smiles: OC(CCCCCCCCCCCCCCC1=CC(OCO2)=C2C=C1)=O
part of metabolic class: Aromatic derivatives

4185
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4185
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4185
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4185
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4185
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4185
common name: Epi-guaiacin
part of metabolic class: Lignoids

4187
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4187
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4187
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4187
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4187
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4187
common name: Verrucosin
part of metabolic class: Lignoids

4189
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4189
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4189
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4189
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4189
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4189
common name: Nectandrin B
part of metabolic class: Lignoids

4191
type: Compound
has descriptors: 4191
is identified by: 4191
common name: 3-(6-acetoxy-2-oxo-2H-chromen-3-yl)phenyl acetate

4193
type: Compound
has descriptors: 4193
is identified by: 4193
common name: Seselin; 2',2'-dimethylpyrano-5',6': 8,7-coumarin
smiles: CC2(C)OC1=CC=C3C(OC(C=C3)=O)=C1C=C2
part of metabolic class: Coumarin

4195
type: Compound
has descriptors: 4195
is identified by: 4195
part of metabolic class: Coumarin

4197
type: Compound
has descriptors: 4197
is identified by: 4197
part of metabolic class: Coumarin

4199
type: Compound
has descriptors: 4199
is identified by: 4199
common name: Budlein A
smiles: O=[C@]1C=C2O[C@@](C)1C[C@@H](OC(/C(C)=C\C)=O)[C@@H]3[C@H](OC([C@]3=C)=O)/C=C2/CO
part of metabolic class: Sesquiterpenoid

4201
type: Compound
has descriptors: 4201
is identified by: 4201
common name: Xanthyletin
smiles: O=C(C=C3)OC(C3=C2)=CC1=C2C=CC(C)(C)O1
part of metabolic class: Coumarin

4205
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4205
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4205
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4205
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4205
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4205
common name: Cis-4-ethylcyclohexanol
smiles: O[C@H]1CC[C@@H](CC)CC1

4207
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4207
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4207
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4207
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4207
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4207
common name: Trans-4-ethylcyclohexanol
smiles: O[C@@H]1CC[C@@H](CC)CC1

4212
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4212
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4212
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4212
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4212
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4212
common name: 4-(1-Hydroxyethyl)cyclohexanol
smiles: OC1CCC(C(C)O)CC1

4216
type: Compound
has descriptors: 4216
is identified by: 4216
common name: 4-Ethyl-4-hydroxycyclohexanone
smiles: O=C1CCC(CC1)(O)CC

4218
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4218
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4218
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4218
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4218
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4218
common name: 4-(1-Hydroxyethyl)cyclohexanone
smiles: O=C1CCC(C(O)C)CC1

4220
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4220
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4220
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4220
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4220
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4220
common name: 4,6-Dichloro-N-(1-methylethyl)-1,3,5-triazin-2-amine
smiles: ClC1=NC(Cl)=NC(N([H])C(C)C)=N1

4222
type: Compound
has descriptors: 4222
is identified by: 4222
common name: 6-{{4-chloro-6-[(1-methylethyl)amino]-1,3,5-triazin-2-yl} amino} hexanoic a

4224
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4224
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4224
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4224
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4224
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4224
common name: phebalosin
part of metabolic class: Coumarin

4226
type: Compound
has descriptors: 4226
is identified by: 4226
common name: Osthole
smiles: COc1ccc2c(c1CC=C(C)C)oc(=O)cc2
part of metabolic class: Coumarin

4228
type: Compound
has descriptors: 4228
is identified by: 4228
common name: Bergapten
smiles: O=C(C=C3)OC(C3=C2OC)=CC1=C2C=CO1
part of metabolic class: Coumarin

4230
type: Compound
has descriptors: 4230
is identified by: 4230
common name: 5-((1S,2R,4aS,8aR)-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-7-oxonaphthalen-1-yl)-3-methylpentanoic acid
smiles: O=[C@]1C[C@@]23O[C@@](C)1C[C@@H](OC(/C(C)=C\C)=O)[C@]([H])2[C@H](O)C=C3CO
part of metabolic class: Sesquiterpenoid

4232
type: Compound
has descriptors: 4232
is identified by: 4232
common name: Umbelliferone
smiles: Oc1cc2c(cc1)ccc(=O)o2
part of metabolic class: Coumarin

4234
type: Compound
has descriptors: 4234
is identified by: 4234
smiles: O=C2OC1=CC=CC=C1C=C2
part of metabolic class: Coumarin

4236
type: Compound
has descriptors: 4236
is identified by: 4236
common name: methyl 5-((1S,2R,4aR,7S,8aR)-1,2,3,4,4a,7,8,8a-octahydro-7-hydroperoxy-1,2,4a,5-tetramethylnaphthalen-1-yl)-3-methylpentanoate
part of metabolic class: Sesquiterpenoid

4238
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4238
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4238
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4238
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4238
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4238
common name: Orcinol
smiles: CC1=CC(O)=CC(O)=C1
part of metabolic class: Aromatic derivatives

4243
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4243
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4243
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4243
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4243
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4243
common name: Cyclo-(L-Pro-L-Val)
part of metabolic class: Aminoacids and peptides

4245
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4245
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4245
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4245
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4245
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4245
common name: Uracil
smiles: O=C(C=CN1)NC1=O

4247
type: Compound
has descriptors: 4247
is identified by: 4247
common name: 4-Hydroxymellein
smiles: OC1=C2C(C(O)C(C)OC2=O)=CC=C1
part of metabolic class: Coumarin

4249
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4249
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4249
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4249
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4249
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4249
common name: 8-methoxymellein
smiles: CC(O2)CC1=CC=CC(OC)=C1C2=O
part of metabolic class: Coumarin

4251
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4251
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4251
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4251
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4251
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4251
common name: 5-hydroxymellein
smiles: OC1=C2C(CC(C)OC2=O)=C(O)C=C1
part of metabolic class: Coumarin

4253
type: Compound
has descriptors: 4253
is identified by: 4253
common name: tert-butyl 2-(9,10-dihydro-9-hydroxy-10-oxophenanthren-9-yl)acetate
part of metabolic class: Sesquiterpenoid

4255
type: Compound
has descriptors: 4255
is identified by: 4255
common name: (R)-MPA- 5'-epichaetoviridin A
part of metabolic class: Polyketides

4257
type: Compound
has descriptors: 4257
is identified by: 4257
common name: 4'-epichaetoviridin F
part of metabolic class: Polyketides

4259
type: Compound
has descriptors: 4259
is identified by: 4259
common name: 12β-hydroxychaetoviridin C
part of metabolic class: Polyketides

4261
type: Compound
has descriptors: 4261
is identified by: 4261
common name: chaetoviridin G
smiles: O=C([C@]([H])3C(/C(C)=C/C)=O)O[C@]([C@]3([H])C1=COC(/C=C/[C@@H](C)CC)=CC1=C2Cl)(C)C2=O
part of metabolic class: Polyketides

4263
type: Compound
has descriptors: 4263
is identified by: 4263
common name: chaetoviridin H
part of metabolic class: Polyketides

4265
type: Compound
has descriptors: 4265
is identified by: 4265
common name: (S)-MPA-chaetoviridin H
part of metabolic class: Polyketides

4267
type: Compound
has descriptors: 4267
is identified by: 4267
common name: (R)- MPA-chaetoviridin H
part of metabolic class: Polyketides

4269
type: Compound
has descriptors: 4269
is identified by: 4269
common name: chaetoviridin I
part of metabolic class: Polyketides

4271
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4271
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4271
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4271
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4271
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4271
common name: chaetoviridin A
part of metabolic class: Polyketides

4273
type: Compound
has descriptors: 4273
is identified by: 4273
common name: chaetoviridin B
part of metabolic class: Polyketides

4275
type: Compound
has descriptors: 4275
is identified by: 4275
common name: chaetoviridin C
part of metabolic class: Polyketides

4277
type: Compound
has descriptors: 4277
is identified by: 4277
common name: chaetoviridin D
part of metabolic class: Polyketides

4288
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4288
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4288
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4288
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4288
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4288
common name: Acridone 82

4290
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4290
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4290
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4290
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4290
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4290
common name: Acridone 83

4292
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4292
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4292
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4292
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4292
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4292
common name: Acridone 146

4294
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4294
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4294
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4294
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4294
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4294
common name: Acridone 84

4296
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4296
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4296
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4296
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4296
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4296
common name: Acridone 85

4298
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4298
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4298
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4298
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4298
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4298
common name: Acridone 147

4300
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4300
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4300
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4300
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4300
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4300
common name: Acridone 87

4302
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4302
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4302
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4302
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4302
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4302
common name: Acridone 88

4304
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4304
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4304
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4304
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4304
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4304
common name: N-phenyl-anthranilic acid 100

4306
type: Compound
has descriptors: 4306
is identified by: 4306
common name: N-phenyl-anthranilic acid 101

4308
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4308
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4308
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4308
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4308
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4308
common name: N-phenyl-anthranilic acid 102

4310
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4310
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4310
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4310
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4310
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4310
common name: N-phenyl-anthranilic acid 103

4312
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4312
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4312
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4312
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4312
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4312
common name: N-phenyl-anthranilic acid 104

4314
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4314
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4314
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4314
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4314
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4314
common name: N-phenyl-anthranilic acid 105

4316
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4316
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4316
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4316
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4316
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4316
common name: N-phenyl-anthranilic acid 106

4318
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4318
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4318
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4318
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4318
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4318
common name: N-phenyl-anthranilic acid 107

4320
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4320
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4320
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4320
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4320
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4320
common name: N-phenyl-anthranilic acid 108

4322
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4322
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4322
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4322
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4322
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4322
common name: N-phenyl-anthranilic acid 109

4324
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4324
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4324
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4324
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4324
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4324
common name: N-phenyl-anthranilic acid 110

4326
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4326
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4326
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4326
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4326
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4326
common name: N-phenyl-anthranilic acid 111

4328
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4328
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4328
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4328
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4328
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4328
common name: N-phenyl-anthranilic acid 112

4330
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4330
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4330
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4330
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4330
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4330
common name: N-phenyl-anthranilic acid 113

4332
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4332
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4332
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4332
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4332
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4332
common name: N-phenyl-anthranilic acid 114

4334
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4334
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4334
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4334
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4334
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4334
common name: N-phenyl-anthranilic acid 115

4336
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4336
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4336
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4336
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4336
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4336
common name: N-phenyl-anthranilic acid 116

4338
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4338
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4338
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4338
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4338
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4338
common name: N-phenyl-anthranilic acid 117

4340
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4340
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4340
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4340
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4340
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4340
common name: Nitrochalcone 148

4342
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4342
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4342
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4342
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4342
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4342
common name: Nitrochalcone 149

4344
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4344
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4344
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4344
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4344
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4344
common name: Nitrochalcone 150

4346
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4346
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4346
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4346
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4346
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4346
common name: Nitrochalcone 151

4348
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4348
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4348
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4348
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4348
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4348
common name: Nitrochalcone 152
smiles: O=C(/C=C/C2=C(O)C(O)=C([H])C([H])=C2)C1=CC=C([N+]([O-])=O)C=C1

4350
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4350
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4350
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4350
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4350
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4350
common name: Nitrochalcone 153
smiles: O=C(/C=C/C2=C([H])C(O)=C(O)C([H])=C2)C1=CC=C([N+]([O-])=O)C=C1

4352
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4352
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4352
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4352
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4352
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4352
common name: Nitrochalcone 154
smiles: O=C(/C=C/C2=C([H])C(O)=C([H])C(O)=C2)C1=CC=C([N+]([O-])=O)C=C1

4354
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4354
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4354
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4354
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4354
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4354
common name: Nitrochalcone 155
smiles: O=C(/C=C/C2=C(O)C([H])=C([H])C(F)=C2)C1=CC=C([N+]([O-])=O)C=C1

4356
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4356
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4356
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4356
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4356
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4356
common name: Nitrochalcone 156
smiles: O=C(/C=C/C2=C(O)C([H])=C([H])C(C)=C2)C1=CC=C([N+]([O-])=O)C=C1

4358
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4358
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4358
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4358
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4358
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4358
common name: Aminochalcone 157
smiles: NC1=CC=C(C(/C=C/C2=C([H])C([H])=C([H])C([H])=C2)=O)C=C1

4360
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4360
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4360
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4360
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4360
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4360
common name: Aminochalcone 158
smiles: NC1=CC=C(C(/C=C/C2=C(O)C([H])=C([H])C([H])=C2)=O)C=C1

4362
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4362
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4362
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4362
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4362
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4362
common name: Aminochalcone 159
smiles: NC1=CC=C(C(/C=C/C2=C([H])C(O)=C([H])C([H])=C2)=O)C=C1

4364
type: Compound
has descriptors: 4364
is identified by: 4364
common name: Aminochalcone 160
smiles: NC1=CC=C(C(/C=C/C2=C([H])C([H])=C(O)C([H])=C2)=O)C=C1

4366
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4366
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4366
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4366
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4366
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4366
common name: Aminochalcone 161
smiles: NC1=CC=C(C(/C=C/C2=C(O)C(O)=C([H])C([H])=C2)=O)C=C1

4368
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4368
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4368
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4368
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4368
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4368
common name: Aminochalcone 162
smiles: NC1=CC=C(C(/C=C/C2=C([H])C(O)=C(O)C([H])=C2)=O)C=C1

4370
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4370
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4370
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4370
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4370
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4370
common name: Aminochalcone 163
smiles: NC1=CC=C(C(/C=C/C2=C([H])C(O)=C([H])C(O)=C2)=O)C=C1

4372
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4372
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4372
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4372
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4372
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4372
common name: Aminochalcone 164
smiles: NC1=CC=C(C(/C=C/C2=C(O)C([H])=C([H])C(F)=C2)=O)C=C1

4374
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4374
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4374
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4374
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4374
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4374
common name: Aminochalcone 165
smiles: NC1=CC=C(C(/C=C/C2=C(O)C([H])=C([H])C(C)=C2)=O)C=C1

4376
type: Compound
has descriptors: 4376
is identified by: 4376
common name: Safrole
smiles: C=CCC1=CC(OCO2)=C2C=C1
part of metabolic class: Phenylpropanoids

4378
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4378
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4378
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4378
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4378
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4378
common name: O-methyl eugenol
smiles: C=CCC1=CC(OC)=C(OC)C=C1
part of metabolic class: Phenylpropanoids

4388
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4388
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4388
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4388
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4388
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4388
common name: (E)-3,4-methylenedioxycinnamaldehyde
smiles: O=C/C=C/C1=CC(OCO2)=C2C=C1
part of metabolic class: Phenylpropanoids

4396
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4396
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4396
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4396
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4396
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4396
common name: Diethyl 2,2'-[(3-nitropyridine-2,6-diyl) bissulfanediyl] diacetate
smiles: O=C(OCC)CSC1=NC(SCC(OCC)=O)=CC=C1[N+]([O-])=O

4398
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4398
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4398
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4398
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4398
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4398
common name: Ethyl 2-[(3-nitropyridin-2-yl)sulfanyl] acetate
smiles: CCOC(CSC1=NC=CC=C1[N+]([O-])=O)=O

4400
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4400
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4400
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4400
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4400
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4400
common name: Ethyl 2-[(2,3-dihydro-2-oxo-1H-pyrido[2,3-b][1,4]thiazin-6-yl)sulfanyl] acetate
smiles: O=C2CSC1=NC(SCC(OCC)=O)=CC=C1N2

4402
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4402
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4402
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4402
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4402
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4402
common name: 1H-pyrido[2,3-b][1,4]thiazin-2(3H)-one
smiles: O=C2CSC1=NC=CC=C1N2

4404
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4404
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4404
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4404
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4404
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4404
common name: Ethyl 2-[(6-chloropyrazin-2-yl)sulfanyl] acetate
smiles: O=C(OCC)CSC1=NC(Cl)=CN=C1

4406
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4406
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4406
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4406
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4406
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4406
common name: diethyl 2,2'-[(pyrazin-2,6-diyl) bissulfanediyl] diacetate
smiles: O=C(OCC)CSC1=NC(SCC(OCC)=O)=CN=C1

4408
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4408
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4408
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4408
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4408
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4408
common name: Ethyl 2-[(6-chloropyridin-2-yl)sulfanyl] acetate
smiles: O=C(OCC)CSC1=NC(Cl)=CC=C1

4410
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4410
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4410
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4410
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4410
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4410
common name: Ethyl 2-[(6-chloro-3-nitropyridin-2-yl)sulfanyl] acetate
smiles: O=C(OCC)CSC1=NC(Cl)=CC=C1[N+]([O-])=O

4412
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4412
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4412
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4412
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4412
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4412
common name: ethyl 2-(6-chloro-5-nitropyridin-2-yl)sulfanyl] acetate
smiles: ClC1=NC(SCC(OCC)=O)=CC=C1[N+]([O-])=O

4414
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4414
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4414
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4414
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4414
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4414
common name: 2,2’-[(3-nitropyridin-2,6-diyl)bissulfanediyl] diacetic acid
smiles: OC(CSC1=NC(SCC(O)=O)=CC=C1[N+]([O-])=O)=O

4416
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4416
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4416
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4416
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4416
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4416
common name: 2-[(3-nitropyridin-2-yl)sulfanyl] acetic acid
smiles: OC(CSC1=NC=CC=C1[N+]([O-])=O)=O

4418
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4418
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4418
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4418
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4418
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4418
common name: [(2-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazin-6-yl)sulfany] acetic acid
smiles: O=C2CSC1=NC(SCC(O)=O)=CC=C1N2

4420
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4420
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4420
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4420
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4420
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4420
common name: [(6-chloropyrazin-2-yl)sulfanyl] acetic acid
smiles: OC(CSC1=NC(Cl)=CN=C1)=O

4422
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4422
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4422
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4422
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4422
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4422
common name: 2,2'-[(pyrazin-2,6-diyl)bissulfanediyl] diacetic acid
smiles: OC(CSC1=NC(SCC(O)=O)=CN=C1)=O

4424
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4424
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4424
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4424
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4424
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4424
common name: 2-(6-chloropyridin-2-yl)sulfanyl] acetic acid
smiles: OC(CSC1=NC(Cl)=CC=C1)=O

4426
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4426
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4426
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4426
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4426
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4426
common name: Dimethyl 2,2'-[(3-nitropyridine-2,6-diyl)disulfanediyl] diacetate
smiles: O=C(OC)CSC1=NC(SCC(OC)=O)=CC=C1[N+]([O-])=O

4428
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4428
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4428
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4428
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4428
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4428
common name: Dipropyl 2,2'-[(3-nitropyridine-2,6-diyl)disulfanediyl] diacetate
smiles: O=C(OCCC)CSC1=NC(SCC(OCCC)=O)=CC=C1[N+]([O-])=O

4430
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4430
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4430
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4430
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4430
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4430
common name: Dibutyl 2,2'-[(3-nitropyridine-2,6-diyl)disulfanediyl] diacetate
smiles: O=C(OCCCC)CSC1=NC(SCC(OCCCC)=O)=CC=C1[N+]([O-])=O

4432
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4432
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4432
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4432
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4432
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4432
common name: Methyl [3-nitropyridin-2-yl)sulfanyl] acetate
smiles: COC(CSC1=NC=CC=C1[N+]([O-])=O)=O

4434
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4434
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4434
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4434
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4434
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4434
common name: Propyl [3-nitroropyridin-2-yl)sulfanyl] acetate
smiles: O=C(OCCC)CSC1=NC=CC=C1[N+]([O-])=O

4436
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4436
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4436
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4436
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4436
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4436
common name: Butyl [3-nitroropyridin-2-yl)sulfanyl] acetate
smiles: O=C(OCCCC)CSC1=NC=CC=C1[N+]([O-])=O

4438
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4438
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4438
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4438
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4438
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4438
common name: Propyl [2-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazin-6-yl-sulfany] acetate
smiles: O=C2CSC1=NC(SCC(OCCC)=O)=CC=C1N2

4440
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4440
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4440
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4440
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4440
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4440
common name: Propyl [6-chloropyrazin-2-yl)sulfanyl] acetate
smiles: ClC1=CN=CC(SCC(OCCC)=O)=N1

4442
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4442
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4442
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4442
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4442
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4442
common name: Dipropyl 2,2'-[(pyrazin-2,6-diyl)bissulfanediyl] diacetate
smiles: O=C(OCCC)CSC1=NC(SCC(OCCC)=O)=CN=C1

4444
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4444
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4444
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4444
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4444
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4444
common name: Propyl [6-chloropyridin-2-yl)sulfanyl] acetate
smiles: O=C(OCCC)CSC1=NC(Cl)=CC=C1

4446
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4446
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4446
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4446
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4446
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4446
common name: [(6-chloropyrazin-2-yl)sulfanyl] ethanol
smiles: OCCSC1=NC(Cl)=CN=C1

4448
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4448
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4448
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4448
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4448
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4448
common name: 2,2'-[(pyrazin-2,6-diyl)bissulfandiyl] diethanol
smiles: OCCSC1=NC(SCCO)=CN=C1

4450
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4450
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4450
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4450
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4450
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4450
common name: Hydroxychalcone 166

4452
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4452
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4452
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4452
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4452
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4452
common name: Hydroxychalcone 167

4454
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4454
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4454
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4454
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4454
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4454
common name: Hydroxychalcone 168

4456
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4456
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4456
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4456
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4456
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4456
common name: Hydroxychalcone 169

4458
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4458
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4458
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4458
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4458
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4458
common name: Hydroxychalcone 170

4460
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4460
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4460
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4460
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4460
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4460
common name: Hydroxychalcone 171

4462
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4462
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4462
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4462
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4462
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4462
common name: Hydroxychalcone 172

4464
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4464
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4464
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4464
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4464
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4464
common name: Hydroxychalcone 173

4466
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4466
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4466
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4466
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4466
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4466
common name: Hydroxychalcone 174

4468
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4468
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4468
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4468
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4468
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4468
common name: Hydroxychalcone 175

4470
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4470
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4470
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4470
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4470
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4470
common name: Hydroxychalcone 176

4472
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4472
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4472
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4472
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4472
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4472
common name: Hydroxychalcone 177

4474
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4474
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4474
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4474
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4474
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4474
common name: 1,3-dihydroxyxanthone 178

4476
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4476
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4476
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4476
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4476
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4476
common name: 1,3-dihydroxyxanthone 179

4478
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4478
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4478
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4478
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4478
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4478
common name: 1,3-dihydroxyxanthone 180

4480
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4480
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4480
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4480
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4480
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4480
common name: 1,3-dihydroxyxanthone 181

4482
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4482
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4482
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4482
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4482
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4482
common name: 1,3-dihydroxyxanthone 182

4484
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4484
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4484
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4484
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4484
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4484
common name: 1,3-dihydroxyxanthone 183

4486
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4486
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4486
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4486
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4486
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4486
common name: 1,3-dihydroxyxanthone 184
smiles: [H]C1=C([H])C([N+]([O-])=O)=C(OC(C=C(O)C=C3O)=C3C2=O)C2=C1

4488
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4488
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4488
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4488
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4488
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4488
common name: 1,3-dihydroxyxanthone 185

4490
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4490
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4490
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4490
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4490
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4490
common name: 1,3-dihydroxyxanthone 186

4492
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4492
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4492
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4492
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4492
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4492
common name: 1,3-dihydroxyxanthone 187

4494
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4494
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4494
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4494
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4494
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4494
common name: 1,3-dihydroxyxanthone 188

4496
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4496
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4496
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4496
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4496
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4496
common name: 1,3-dihydroxyxanthone 189

4498
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4498
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4498
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4498
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4498
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4498
common name: 1,3-dihydroxyxanthone 190

4500
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4500
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4500
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4500
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4500
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4500
common name: 1,3-dihydroxyxanthone 191

4502
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4502
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4502
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4502
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4502
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4502
common name: 1,3-dihydroxyxanthone 192

4504
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4504
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4504
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4504
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4504
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4504
common name: 1,3-dihydroxyxanthone 193

4506
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4506
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4506
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4506
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4506
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4506
common name: 1,3-dihydroxyxanthone 194

4508
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4508
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4508
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4508
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4508
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4508
common name: 1,3-dihydroxyxanthone 195

4510
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4510
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4510
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4510
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4510
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4510
common name: 1,3-dihydroxyxanthone 196

4512
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4512
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4512
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4512
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4512
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4512
common name: n-Hexyl gallate
smiles: OC1=C(O)C(O)=CC(C(OCCCCCC)=O)=C1

4514
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4514
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4514
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4514
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4514
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4514
common name: n-Heptyl gallate
smiles: OC1=C(O)C(O)=CC(C(OCCCCCCC)=O)=C1

4516
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4516
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4516
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4516
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4516
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4516
common name: n-Octyl gallate
smiles: OC1=C(O)C(O)=CC(C(OCCCCCCCC)=O)=C1

4518
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4518
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4518
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4518
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4518
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4518
common name: n-Nonyl gallate
smiles: OC1=C(O)C(O)=CC(C(OCCCCCCCCC)=O)=C1

4520
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4520
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4520
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4520
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4520
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4520
common name: n-Decyl gallate
smiles: OC1=C(O)C(O)=CC(C(OCCCCCCCCCC)=O)=C1

4522
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4522
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4522
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4522
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4522
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4522
common name: n-Tetradecyl gallate

4524
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4524
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4524
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4524
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4524
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4524
common name: n-Hexadecyl gallate

4526
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4526
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4526
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4526
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4526
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4526
common name: n-Octadecyl gallate

4528
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4528
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4528
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4528
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4528
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4528
common name: n-Eicosanyl gallate

4530
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4530
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4530
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4530
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4530
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4530
common name: Methyl caffeate
smiles: OC1=C(O)C=CC(/C=C/C(OC)=O)=C1

4532
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4532
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4532
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4532
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4532
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4532
common name: Ethyl caffeate
smiles: OC1=C(O)C=CC(/C=C/C(OCC)=O)=C1

4534
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4534
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4534
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4534
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4534
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4534
common name: n-Propyl caffeate
smiles: OC1=C(O)C=CC(/C=C/C(OCCC)=O)=C1

4536
type: Compound
has descriptors: 4536
is identified by: 4536
common name: n-Butyl caffeate
smiles: OC1=C(O)C=CC(/C=C/C(OCCCC)=O)=C1

4538
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4538
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4538
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4538
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4538
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4538
common name: n-Pentyl caffeate
smiles: OC1=C(O)C=CC(/C=C/C(OCCCCC)=O)=C1

4540
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4540
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4540
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4540
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4540
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4540
common name: n-Hexyl caffeate
smiles: OC1=C(O)C=CC(/C=C/C(OCCCCCC)=O)=C1

4542
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4542
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4542
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4542
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4542
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4542
common name: n-Heptyl caffeate
smiles: OC1=C(O)C=CC(/C=C/C(OCCCCCCC)=O)=C1

4544
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4544
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4544
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4544
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4544
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4544
common name: n-Octyl caffeate
smiles: OC1=C(O)C=CC(/C=C/C(OCCCCCCCC)=O)=C1

4546
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4546
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4546
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4546
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4546
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4546
common name: n-Nonyl caffeate
smiles: OC1=C(O)C=CC(/C=C/C(OCCCCCCCCC)=O)=C1

4548
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4548
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4548
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4548
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4548
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4548
common name: n-Decyl caffeate
smiles: OC1=C(O)C=CC(/C=C/C(OCCCCCCCCCC)=O)=C1

4550
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4550
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4550
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4550
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4550
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4550
common name: n-Dodecyl caffeate
smiles: OC1=C(O)C=CC(/C=C/C(OCCCCCCCCCCCC)=O)=C1

4552
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4552
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4552
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4552
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4552
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4552
common name: n-Tetradecyl caffeate
smiles: OC1=C(O)C=CC(/C=C/C(OCCCCCCCCCCCCCC)=O)=C1

4554
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4554
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4554
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4554
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4554
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4554
common name: n-Hexadecyl caffeate
smiles: OC1=C(O)C=CC(/C=C/C(OCCCCCCCCCCCCCCCC)=O)=C1

4556
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4556
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4556
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4556
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4556
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4556
common name: n-Octadecyl caffeate
smiles: OC1=C(O)C=CC(/C=C/C(OCCCCCCCCCCCCCCCCCC)=O)=C1

4558
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4558
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4558
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4558
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4558
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4558
common name: n-Eicosanyl caffeate
smiles: OC1=C(O)C=CC(/C=C/C(OCCCCCCCCCCCCCCCCCCCC)=O)=C1

4564
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4564
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4564
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4564
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4564
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4564
common name: Enhydrin
part of metabolic class: Sesquiterpenoid

4566
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4566
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4566
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4566
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4566
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4566
common name: Uvedalin
part of metabolic class: Sesquiterpenoid

4568
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4568
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4568
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4568
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4568
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4568
common name: Diasin
part of metabolic class: Diterpenoid

4570
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4570
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4570
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4570
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4570
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4570
common name: Isodiasin
part of metabolic class: Diterpenoid

4572
type: Compound
has descriptors: 4572
is identified by: 4572
common name: 6,7-dihydroxy-3-[3′,4′-dihydroxyphenyl]-coumarin

4580
type: Compound
has descriptors: 4580
is identified by: 4580
common name: 4-(6,7-diacetoxy-2-oxo-2H-chromen-3-yl)-1,2-phenylene diacetate

4593
type: Compound
has descriptors: 4593
is identified by: 4593
common name: Mycoleptone A
part of metabolic class: Polyketides

4595
type: Compound
has descriptors: 4595
is identified by: 4595
common name: chaetoviridin E
smiles: O=C1O[C@](C(C2=COC(/C=C/[C@@H](C)CC)=CC2=C3Cl)=C1C(/C(C)=C/C)=O)(C)C3=O
part of metabolic class: Polyketides

4597
type: Compound
has descriptors: 4597
is identified by: 4597
common name: 4'-epichaetoviridin A
part of metabolic class: Polyketides

4599
type: Compound
has descriptors: 4599
is identified by: 4599
common name: (22E,24R)-8,14-epoxyergosta-4,22-diene-3,6-dione
part of metabolic class: Steroids

4601
type: Compound
has descriptors: 4601
is identified by: 4601
common name: 3-(1,3-Benzodioxol-5-yl)-6-nitro-2H-chromen-2-one
smiles: O=C2OC1=C([H])C([H])=C([N+]([O-])=O)C=C1C=C2C3=CC(OCO4)=C4C=C3

4603
type: Compound
has descriptors: 4603
is identified by: 4603
common name: 3-(1,3-Benzodioxol-5-yl)-2-oxo-2H-chromen-8-yl-acetate

4808
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4808
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4808
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4808
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4808
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4808
common name: Mono-Farn
smiles: [H]N([H])/C(N(C/C=C(C)/CC/C=C(C)/CC/C=C(C)/C)[H])=N\[H]

4810
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4810
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4810
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4810
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4810
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4810
common name: Di-Farn
smiles: [H]N(C/C=C(C)/CC/C=C(C)/CC/C=C(C)/C)/C(N(C/C=C(C)/CC/C=C(C)/CC/C=C(C)/C)[H])=N\[H]

4812
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4812
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4812
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4812
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4812
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4812
common name: Urea
smiles: [H]N(C/C=C(C)/CC/C=C(C)/C)C(N(C/C=C(C)/CC/C=C(C)/C)[H])=O

4814
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4814
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4814
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4814
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4814
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4814
common name: Tiourea
smiles: [H]N(C/C=C(C)/CC/C=C(C)/C)C(N(C/C=C(C)/CC/C=C(C)/C)[H])=S

4816
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4816
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4816
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4816
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4816
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4816
common name: Bz-Urea
smiles: [H]N(C(C1=CC=CC=C1)=O)C(N(C/C=C(C)/CC/C=C(C)/C)[H])=O

4818
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4818
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4818
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4818
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4818
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4818
common name: Bz-Tiourea
smiles: [H]N(C(C1=CC=CC=C1)=O)C(N(C/C=C(C)/CC/C=C(C)/C)[H])=S

4820
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4820
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4820
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4820
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4820
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4820
common name: P-8
smiles: CCCCCCCCOC(C1=CC(O)=C(O)C=C1)=O

4822
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4822
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4822
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4822
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4822
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4822
common name: P-10
smiles: OC1=C(O)C=CC(C(OCCCCCCCCCC)=O)=C1

4824
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4824
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4824
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4824
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4824
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4824
common name: P-12
smiles: OC1=C(O)C=CC(C(OCCCCCCCCCCCC)=O)=C1

4826
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/4826
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/4826
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/4826
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/4826
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/4826
common name: P-14
smiles: OC1=C(O)C=CC(C(OCCCCCCCCCCCCCC)=O)=C1

6733
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6733
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6733
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6733
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6733
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6733
common name: Cyclo (L)-Pro-(L)-Phe
part of metabolic class: Aminoacids and peptides

6737
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6737
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6737
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6737
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6737
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6737
common name: cyclo (L)-Pro-Gly
smiles: O=C(CN1)N2[C@](C(C)CC2)([H])C1=O
part of metabolic class: Aminoacids and peptides

6741
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6741
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6741
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6741
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6741
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6741
common name: cyclo (L)-Pro-(L)- Pro
smiles: O=C([C@H]2N1CCC2)N3[C@@H](CCC3)C1=O
part of metabolic class: Aminoacids and peptides

6753
type: Compound
has descriptors: 6753
is identified by: 6753
common name: guignardone D
part of metabolic class: Meroterpenoid

6757
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6757
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6757
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6757
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6757
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6757
common name: guignardone E
part of metabolic class: Meroterpenoid

6759
type: Compound
has descriptors: 6759
is identified by: 6759
common name: guignardone A
part of metabolic class: Meroterpenoid

6761
type: Compound
has descriptors: 6761
is identified by: 6761
common name: tricycloalternarene F
part of metabolic class: Meroterpenoid

6765
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6765
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6765
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6765
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6765
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6765
common name: β-photogedunin
part of metabolic class: Triterpenoid

6769
type: Compound
has descriptors: 6769
is identified by: 6769
common name: 17β-hydroxyazadiradione
part of metabolic class: Triterpenoid

6771
type: Compound
has descriptors: 6771
is identified by: 6771
common name: albendazole sulfoxide
smiles: CCCS(C1=CC=C2C(N=C(NC(OC)=O)N2)=C1)=O
part of metabolic class: Aromatic derivatives

6773
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6773
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6773
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6773
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6773
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6773
common name: 2,8-Dimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-3,4-dihydro-2H-chromen-6-yl acetate
smiles: Cc1cc(OC(C)=O)cc2c1OC(CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/C)(C)CC2
part of metabolic class: Chromane

6775
type: Compound
has descriptors: 6775
is identified by: 6775
common name: Xyloccensin k
part of metabolic class: Triterpenoid

6784
type: Compound
has descriptors: 6784
is identified by: 6784
common name: 3,4-dimethyl-2-(4'-hydroxy-3',5'-dimethoxyphenyl)-5-methoxy-tetrahydrofuran
smiles: CC1C(OC(C1C)OC)c1cc(OC)c(c(c1)OC)O
part of metabolic class: Aromatic derivatives

6812
type: Compound
has descriptors: 6812
is identified by: 6812
common name: 6-amino-3-piperonylcoumarin

6820
type: Compound
has descriptors: 6820
is identified by: 6820
common name: trigonostemone
part of metabolic class: Aromatic derivatives

6824
type: Compound
has descriptors: 6824
is identified by: 6824
common name: (-)-epicatechin
part of metabolic class: Flavanol

6826
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6826
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6826
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6826
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6826
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6826
common name: 3,5,7-triacetylcatechin
part of metabolic class: Flavanol

6830
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6830
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6830
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6830
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6830
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6830
common name: cyclo (L)-Pro-(L)-Val
smiles: O=C([C@H]2N1CCC2)N[C@H]([C@H](C)C)C1=O
part of metabolic class: Aminoacids and peptides

6836
type: Compound
has descriptors: 6836
is identified by: 6836
common name: cyclo (L)-4-OH-Pro-(L)-Leu
part of metabolic class: Aminoacids and peptides

6838
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6838
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6838
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6838
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6838
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6838
common name: cyclo (L)-4-OH-Pro-(L)-Phe
part of metabolic class: Aminoacids and peptides

6844
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6844
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6844
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6844
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6844
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6844
common name: cyclo (L)-Pro-(L)-Leu
smiles: O=C([C@H]2N1CCC2)N[C@@H](CC(C)C)C1=O
part of metabolic class: Aminoacids and peptides

6850
type: Compound
has descriptors: 6850
is identified by: 6850
common name: 3-(1,3-Benzodioxol-5-yl)-6-{[(1E)-thien-2-ylmethylene]amino}-2H-chromen-2-one
smiles: O=C1OC(C=CC(/N=C/C5=CC=CS5)=C3)=C3C=C1C4=CC2=C(C=C4)OCO2

6852
type: Compound
has descriptors: 6852
is identified by: 6852
common name: 3-(1,3-Benzodioxol-5-yl)-6-{[(1E)-1H-indol-3-ylmethylene]amino}-2H-chromen-2-one

6854
type: Compound
has descriptors: 6854
is identified by: 6854
common name: 3-(1,3-Benzodioxol-5-yl)-6-{[(1E)-pyridin-2-ylmethylene]amino}-2H-chromen-2-one

6858
type: Compound
has descriptors: 6858
is identified by: 6858
common name: 1-[3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4,6- trihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
smiles: OC2=CC=C(C=C2)CCC(C1=C(C(C/C=C(CC/C=C(C)/C)\C)=C(C=C1O)O)O)=O
part of metabolic class: Chalcones

6860
type: Compound
has descriptors: 6860
is identified by: 6860
common name: 1- (5,7-dihydroxy-2,2-dimethylchroman-6-yl)-3-(2,2-dimethylchroman- 6-yl)propan-1-one
part of metabolic class: Chalcones

6863
type: Compound
has descriptors: 6863
is identified by: 6863
common name: 1-(5,7-dihydroxy-2,2-dimethylchroman- 6-yl)-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)- phenyl]propan-1-one
part of metabolic class: Chalcones

6867
type: Compound
has descriptors: 6867
is identified by: 6867
common name: 2-(12-oxo-tridecanyl)-3-methoxy-4-quinolone
part of metabolic class: Alkaloids

6871
type: Compound
has descriptors: 6871
is identified by: 6871
common name: 2-phenylquinolin-4(1H)-one
smiles: O=C2C1=CC=CC=C1N([H])C(C3=CC=CC=C3)=C2

6873
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6873
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6873
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6873
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6873
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6873
common name: 2- (10-hydroxy-10-methyldodecanyl)-3-methoxy-4-quinolone
part of metabolic class: Alkaloids

6876
type: Compound
has descriptors: 6876
is identified by: 6876
common name: 2-(furan-2-yl)quinolin-4(1H)-one
smiles: O=C2C1=CC=CC=C1N([H])C(C3=CC=CO3)=C2

6878
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6878
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6878
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6878
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6878
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6878
common name: 2-(4-ethylphenyl)quinolin-4(1H)-one

6880
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6880
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6880
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6880
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6880
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6880
common name: 2-(4-butoxyphenyl)quinolin-4(1H)-one

6882
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6882
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6882
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6882
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6882
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6882
common name: 2-(4-butylphenyl)quinolin-4(1H)-one

6884
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6884
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6884
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6884
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6884
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6884
common name: 2-undecylquinolin-4(1H)-one
smiles: O=C2C1=CC=CC=C1N([H])C(CCCCCCCCCCC)=C2

6886
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6886
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6886
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6886
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6886
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6886
common name: 2-(4-fluorophenyl)quinolin-4(1H)-one

6888
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6888
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6888
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6888
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6888
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6888
common name: 2-p-tolylquinolin-4(1H)-one

6890
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6890
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6890
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6890
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6890
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6890
common name: 2-(4-hexylphenyl)quinolin-4(1H)-one

6892
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6892
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6892
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6892
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6892
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6892
common name: 2-(3-(benzyloxy)phenylamino)benzoic acid

6894
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6894
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6894
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6894
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6894
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6894
common name: 2-(4-(benzyloxy)-3-methoxyphenylamino)benzoic acid

6896
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6896
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6896
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6896
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6896
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6896
common name: 2-(3-(benzyloxy)phenylamino)-5-nitrobenzoic acid
smiles: [H]N(C2=C(C(O)=O)C=C([N+]([O-])=O)C=C2)C1=CC(OCC3=CC=CC=C3)=CC=C1

6900
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6900
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6900
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6900
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6900
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6900
common name: 2-(4-(benzyloxy)phenylamino)-5-nitrobenzoic acid
smiles: [H]N(C2=C(C(O)=O)C=C([N+]([O-])=O)C=C2)C1=CC=C(OCC3=CC=CC=C3)C=C1

6902
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6902
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6902
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6902
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6902
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6902
common name: 3-(4-(benzyloxy)-3-nitrophenylamino)naphthalene-2-carboxylic acid

6904
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6904
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6904
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6904
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6904
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6904
common name: 2-(4-(benzyloxy)-3-nitrophenylamino)-3-methoxybenzoic acid
smiles: [H]N(C2=C(C(O)=O)C=CC=C2OC)C1=CC([N+]([O-])=O)=C(OCC3=CC=CC=C3)C=C1

6906
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6906
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6906
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6906
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6906
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6906
common name: 3-methoxy-2-(phenylamino)benzoic acid
smiles: [H]N(C2=C(C(O)=O)C=CC=C2OC)C1=CC=CC=C1

6908
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6908
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6908
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6908
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6908
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6908
common name: 2-(4-(benzyloxy)-3-nitrophenylamino)-4,5-difluorobenzoic acid
smiles: [H]N(C2=C(C(O)=O)C=C(F)C(F)=C2)C1=CC([N+]([O-])=O)=C(OCC3=CC=CC=C3)C=C1

6910
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6910
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6910
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6910
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6910
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6910
common name: 2-(4-(benzyloxy)phenylamino)-4,5-difluorobenzoic acid

6912
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6912
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6912
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6912
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6912
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6912
common name: 2-(4-(benzyloxy)-3-nitrophenylamino)benzoic acid
smiles: [H]N(C2=C(C(O)=O)C=CC=C2)C1=CC([N+]([O-])=O)=C(OCC3=CC=CC=C3)C=C1

6914
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6914
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6914
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6914
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6914
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6914
common name: 2-(4-methoxyphenylamino)benzoic acid

6916
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6916
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6916
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6916
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6916
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6916
common name: 2-(4-methoxyphenylamino)-5-nitrobenzoic acid
smiles: [H]N(C2=C(C(O)=O)C=C([N+]([O-])=O)C=C2)C1=CC=C(OC)C=C1

6918
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6918
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6918
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6918
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6918
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6918
common name: 5-nitro-2-(phenylamino)benzoic acid
smiles: [H]N(C2=C(C(O)=O)C=C([N+]([O-])=O)C=C2)C1=CC=CC=C1

6920
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6920
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6920
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6920
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6920
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6920
common name: 3-(4-(benzyloxy)-3-methoxyphenylamino)naphthalene-2-carboxylic acid

6922
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6922
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6922
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6922
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6922
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6922
common name: 2-(4-(benzyloxy)-3-methoxyphenylamino)-3-methoxybenzoic acid

6924
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6924
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6924
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6924
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6924
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6924
common name: 2-(4-(benzyloxy)-3-nitrophenylamino)-3,4,5-trimethoxybenzoic acid

6926
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6926
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6926
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6926
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6926
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6926
common name: 2-(4-(benzyloxy)-3-methoxyphenylamino)-4,5-difluorobenzoic acid

6929
type: Compound
has descriptors: 6929
is identified by: 6929
common name: Colletopiperazine
smiles: O=C1N2c3c(CC2C(=O)N(C1(CO)SC)C)cccc3O
part of metabolic class: Aminoacids and peptides

6933
type: Compound
has descriptors: 6933
is identified by: 6933
common name: limetin
smiles: COc1cc(OC)cc(O2)c1C=CC2=O
part of metabolic class: Coumarin

6935
type: Compound
has descriptors: 6935
is identified by: 6935
common name: 1,2-dihydro- 3β-hydroxy-7-deacetoxy-7-oxogedunin
part of metabolic class: Triterpenoid

6937
type: Compound
has descriptors: 6937
is identified by: 6937
common name: Bisdethiobis(methylthio) gliotoxin
part of metabolic class: Aminoacids and peptides

6941
type: Compound
has descriptors: 6941
is identified by: 6941
common name: Fusaperazine C
part of metabolic class: Aminoacids and peptides

6946
type: Compound
has descriptors: 6946
is identified by: 6946
common name: Fusaperazine E
part of metabolic class: Aminoacids and peptides

6951
type: Compound
has descriptors: 6951
is identified by: 6951
common name: 2-(12- hydroxytridecanyl)-3-methoxy-4-quinolone
part of metabolic class: Alkaloids

6957
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6957
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6957
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6957
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6957
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6957
common name: urauchimycin A

6961
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6961
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6961
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6961
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6961
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6961
common name: urauchimycin B

6963
type: Compound
has descriptors: 6963
is identified by: 6963
common name: 3-(benzyloxy)acridin-9(10H)-one

6965
type: Compound
has descriptors: 6965
is identified by: 6965
common name: 2-methoxy-7-nitroacridin-9(10H)-one
smiles: O=C2C3=C(C=CC([N+]([O-])=O)=C3)N([H])C1=CC=C(OC)C=C12

6967
type: Compound
has descriptors: 6967
is identified by: 6967
common name: 2-nitroacridin-9(10H)-one
smiles: O=C2C3=C(C=CC([N+]([O-])=O)=C3)N([H])C1=CC=CC=C12

6969
type: Compound
has descriptors: 6969
is identified by: 6969
common name: 2-(benzyloxy)-6,7-difluoro-3-methoxyacridin-9(10H)-one

6971
type: Compound
has descriptors: 6971
is identified by: 6971
common name: 2-(benzyloxy)-3-methoxyacridin-9(10H)-one

6973
type: Compound
has descriptors: 6973
is identified by: 6973
common name: 6-(benzyloxy)-2-nitroacridin-9(10H)-one

6975
type: Compound
has descriptors: 6975
is identified by: 6975
common name: 2-(benzyloxy)-7-nitroacridin-9(10H)-one

6977
type: Compound
has descriptors: 6977
is identified by: 6977
common name: 7-(benzyloxy)-2,3-difluoroacridin-9(10H)-one

6983
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6983
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6983
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6983
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6983
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6983
common name: 20(R)-simarolide
part of metabolic class: Triterpenoid

6987
type: Compound
has descriptors: 6987
is identified by: 6987
common name: Borneol
smiles: C[C@@]12C(C)(C)[C@@H](C[C@@H]1O)CC2
part of metabolic class: Monoterpenoid

6991
type: Compound
has descriptors: 6991
is identified by: 6991
common name: Forsythigenol
part of metabolic class: Lignoids

6995
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6995
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6995
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6995
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6995
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6995
common name: 7-O-glycosylcaviunin
part of metabolic class: Isoflavonoid

6999
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/6999
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/6999
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/6999
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/6999
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/6999
common name: Cycloeucalenol
part of metabolic class: Triterpenoid

7003
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7003
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7003
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7003
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7003
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7003
common name: 24-methylenecycloartenol
part of metabolic class: Triterpenoid

7016
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7016
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7016
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7016
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7016
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7016
common name: murrangatin
part of metabolic class: Coumarin

7020
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7020
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7020
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7020
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7020
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7020
common name: minumicrolin
part of metabolic class: Coumarin

7022
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7022
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7022
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7022
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7022
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7022
common name: murrangatin diacetate
part of metabolic class: Coumarin

7032
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7032
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7032
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7032
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7032
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7032
common name: 3-ethylrauianin
smiles: CC3=C2c1c(OCC2OC3=O)ccc(C=C4CC)c1OC4=O
part of metabolic class: Coumarin

7034
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7034
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7034
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7034
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7034
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7034
common name: 1-methyl-4-methoxy-2-quinolone; 4-Methoxy-N-methylquinolone; N-methyl-4-methoxy-2-quinolone
smiles: CN2c1ccccc1C(OC)=CC2=O
part of metabolic class: Alkaloids

7036
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7036
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7036
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7036
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7036
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7036
common name: myrtopsine
part of metabolic class: Quinoline+alkaloid

7038
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7038
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7038
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7038
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7038
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7038
common name: Dictamnine; dictamine
smiles: O(C)c1c2c(nc3c1cccc3)occ2
part of metabolic class: Quinoline+alkaloid

7040
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7040
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7040
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7040
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7040
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7040
common name: γ-Fagarine
smiles: O(C)c1c2c(nc3c1cco3)c(OC)ccc2
part of metabolic class: Quinoline+alkaloid

7042
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7042
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7042
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7042
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7042
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7042
common name: murralongin
smiles: C/C(C)=C(c1c(OC)ccc(C=C2)c1OC2=O)/C=O
part of metabolic class: Coumarin

7044
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7044
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7044
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7044
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7044
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7044
common name: (Z)-dimethylrhoifolinate
part of metabolic class: Quinoline+alkaloid

7046
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7046
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7046
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7046
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7046
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7046
common name: α-Copaene
part of metabolic class: Sesquiterpenoid

7048
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7048
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7048
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7048
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7048
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7048
common name: zanthodioline
part of metabolic class: Alkaloids

7050
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7050
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7050
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7050
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7050
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7050
common name: veprisine
part of metabolic class: Alkaloids

7052
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7052
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7052
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7052
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7052
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7052
common name: 7-hydroxy-8-methoxy-N-methylflindersine
part of metabolic class: Alkaloids

7054
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7054
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7054
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7054
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7054
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7054
common name: 8-hydroxy-N-methylflindersine
smiles: O=C2C3=C(OC(C)(C)C=C3)c1cccc(O)c1N2C
part of metabolic class: Alkaloids

7075
type: Compound
has descriptors: 7075
is identified by: 7075
common name: Tagitinin C
part of metabolic class: Sesquiterpenoid

7081
type: Compound
has descriptors: 7081
is identified by: 7081
common name: 1-methoxy-3-hydroxy-3,10b-4,5a-diepoxy-8b-isobutyroyloxygermacr-11(13)-en-6a,12-olide

7086
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7086
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7086
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7086
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7086
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7086
common name: Anhydrofusarubin
part of metabolic class: Chromene

7090
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7090
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7090
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7090
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7090
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7090
common name: Beauvericin
part of metabolic class: Peptide

7094
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7094
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7094
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7094
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7094
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7094
common name: ω-fenil alcanoic acid
smiles: OC(CCC1=CC=CC=C1)=O
part of metabolic class: Phenylpropanoids

7098
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7098
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7098
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7098
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7098
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7098
common name: Alkenoic acid
smiles: OC(CC\C=C/CCCC1=CC=CC=C1)=O
part of metabolic class: Aromatic derivatives

7105
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7105
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7105
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7105
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7105
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7105
common name: 1,3,5-trihydroxy-4-methoxy-10-methyl- 2,8-bis(3-methylbut-2-enyl)acridin-9(10H)-one
smiles: O=C2C3=C(C(OC)=C(O)C(C/C=C(C)\C)=C3O)N(C)C1=C(O)C=CC(C/C=C(C)/C)=C12
part of metabolic class: Acridine+alkaloid+or+acridone

7110
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7110
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7110
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7110
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7110
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7110
common name: 11β-acetoxyobacunone
part of metabolic class: Triterpenoid

7114
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7114
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7114
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7114
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7114
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7114
common name: 1,3,5-trihydroxy- 2,8-bis(3-methylbut-2-enyl)-10-methyl-9-acridone
smiles: O=C2C3=C(C([H])=C(O)C(C/C=C(C)\C)=C3O)N(C)C1=C(O)C=CC(C/C=C(C)/C)=C12
part of metabolic class: Acridine+alkaloid+or+acridone

7118
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7118
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7118
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7118
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7118
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7118
common name: Cedrelone
part of metabolic class: Triterpenoid

7122
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7122
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7122
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7122
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7122
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7122
common name: Glycocitrine-IV
part of metabolic class: Acridine+alkaloid+or+acridone

7124
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7124
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7124
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7124
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7124
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7124
common name: Deoxybruceol
part of metabolic class: Coumarin

7132
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7132
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7132
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7132
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7132
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7132
common name: cipadesin A
part of metabolic class: Triterpenoid

7136
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7136
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7136
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7136
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7136
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7136
common name: ruageanin A
part of metabolic class: Triterpenoid

7138
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7138
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7138
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7138
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7138
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7138
common name: cipadesin
part of metabolic class: Triterpenoid

7140
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7140
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7140
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7140
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7140
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7140
common name: Febrifugin
part of metabolic class: Triterpenoid

7142
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7142
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7142
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7142
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7142
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7142
common name: febrifugin A
part of metabolic class: Triterpenoid

7144
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7144
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7144
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7144
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7144
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7144
common name: khayasin T
part of metabolic class: Triterpenoid

7146
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7146
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7146
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7146
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7146
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7146
common name: grandinolide
part of metabolic class: Aromatic derivatives

7153
type: Compound
has descriptors: 7153
is identified by: 7153
common name: evolitrine
smiles: COC1=CC(N=C(OC=C3)C3=C2OC)=C2C=C1
part of metabolic class: Quinoline+alkaloid

7161
type: Compound
has descriptors: 7161
is identified by: 7161
common name: Maculosidine
smiles: COC1=C3C(OC=C3)=NC2=C1C=C(OC)C=C2OC
part of metabolic class: Quinoline+alkaloid

7190
type: Compound
has descriptors: 7190
is identified by: 7190
common name: β-eudesmol
part of metabolic class: Sesquiterpenoid

7194
type: Compound
has descriptors: 7194
is identified by: 7194
common name: cryptomeridiol
part of metabolic class: Sesquiterpenoid

7198
type: Compound
has descriptors: 7198
is identified by: 7198
common name: 14-Hydroxyelemol
part of metabolic class: Sesquiterpenoid

7202
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7202
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7202
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7202
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7202
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7202
common name: acetyl 4-Hydroxyelemol
part of metabolic class: Sesquiterpenoid

7204
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7204
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7204
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7204
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7204
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7204
common name: Germacra-10(14)-en-9,11,15-triol
smiles: C[C@@](O)([C@@H](CCC(CCCC1=C)CO)CC1O)C
part of metabolic class: Sesquiterpenoid

7208
type: Compound
has descriptors: 7208
is identified by: 7208
common name: (E)-N-methyl-cinnamamide
smiles: O=C(N(C)[H])/C=C/C1=CC=CC=C1
part of metabolic class: Alkaloids

7212
type: Compound
has descriptors: 7212
is identified by: 7212
common name: N-benzoyltyramine
smiles: O=C(C2=CC=CC=C2)NCCC1=CC=C(C=C1)O
part of metabolic class: Aromatic derivatives

7214
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7214
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7214
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7214
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7214
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7214
common name: N-{2-[4-(butoxyl-3-one)phenyl]ethyl}benzamide
part of metabolic class: Aromatic derivatives

7216
type: Compound
has descriptors: 7216
is identified by: 7216
common name: N-{2-[4-(2,3- dihydroxy-2-methyl-butoxylanal)phenyl]ethyl}benzamide
part of metabolic class: Aromatic derivatives

7218
type: Compound
has descriptors: 7218
is identified by: 7218
common name: N-{2-[4-(2,3-dihydroxy-2-methyl-butoxyloic)phenyl]ethyl}benzamide
part of metabolic class: Aromatic derivatives

7220
type: Compound
has descriptors: 7220
is identified by: 7220
common name: N-benzoyl-O-geranyltyramine
smiles: O=C(C2=CC=CC=C2)NCCC1=CC=C(C=C1)OC/C=C(CC/C=C(C)/C)\C
part of metabolic class: Aromatic derivatives

7222
type: Compound
has descriptors: 7222
is identified by: 7222
common name: Germacra-10(14)-en-9,15-diacetate-11-ol
part of metabolic class: Sesquiterpenoid

7226
type: Compound
has descriptors: 7226
is identified by: 7226
common name: N-benzoyl-O-(4-acetoxyl)-geranyltyramine
smiles: O=C(C2=CC=CC=C2)NCCC1=CC=C(C=C1)OC/C=C(C(C/C=C(C)/C)OC(C)=O)\C
part of metabolic class: Aromatic derivatives

7228
type: Compound
has descriptors: 7228
is identified by: 7228
common name: N-benzoyl-O-(4-acetoxyl-6,7-epoxy)-geranyltyramine, severine acetate
smiles: O=C(C3=CC=CC=C3)NCCC2=CC=C(C=C2)OC/C=C(C(CC1OC(C)1C)OC(C)=O)\C
part of metabolic class: Aromatic derivatives

7230
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7230
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7230
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7230
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7230
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7230
common name: N-benzoyl-O-(4-acetoxyl-6,7-dihydroxy)-geranyltyramine
smiles: O=C(C2=CC=CC=C2)NCCC1=CC=C(C=C1)OC/C=C(C(CC(C(C)(O)C)O)OC(C)=O)\C
part of metabolic class: Aromatic derivatives

7232
type: Compound
has descriptors: 7232
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7232
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7232
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7232
is identified by: 7232
common name: N-benzoyl-O-(6-acetoxyl-4,7-dihydroxy)-geranyltyramine
smiles: O=C(C2=CC=CC=C2)NCCC1=CC=C(C=C1)OC/C=C(C(CC(C(C)(O)C)OC(C)=O)O)\C
part of metabolic class: Aromatic derivatives

7234
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7234
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7234
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7234
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7234
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7234
common name: Germacra-10(14)-en-15-acetate-9,11-diol
part of metabolic class: Sesquiterpenoid

7236
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7236
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7236
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7236
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7236
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7236
common name: 9-acetate-11,15-diol
part of metabolic class: Sesquiterpenoid

7238
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7238
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7238
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7238
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7238
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7238
common name: Germacra-3,10(14)-dien-9,11-diol-4-carbaldehyde
smiles: C[C@](C)(O)[C@H](CC1O)CC\C(C([H])=O)=C/CCC1=C
part of metabolic class: Sesquiterpenoid

7240
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7240
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7240
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7240
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7240
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7240
common name: 22,25-Dihydroxy-9β,19-cyclolanost-23-en-3-one
part of metabolic class: Triterpenoid

7242
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7242
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7242
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7242
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7242
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7242
common name: 24-methylene-12β-hydroxycholesterol
part of metabolic class: Steroids

7244
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7244
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7244
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7244
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7244
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7244
common name: 24-methylene-12β-hydroxycholest-4-en-3-palmitate
part of metabolic class: Steroids

7246
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7246
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7246
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7246
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7246
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7246
common name: 24-methyl-12β-hydroxycholest-4-en-3-one
part of metabolic class: Steroids

7248
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7248
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7248
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7248
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7248
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7248
common name: 2α,3α-Dihydroxy-androstan-16-one 2β,19-hemiketal
part of metabolic class: Steroids

7252
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7252
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7252
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7252
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7252
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7252
common name: 2α,3α-Diacetoxyandrostan-16-one 2β,19-hemiketal
part of metabolic class: Steroids

7254
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7254
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7254
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7254
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7254
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7254
common name: 2α,3β-Dihydroxypregnan-16-one 2β,19-hemiketal
part of metabolic class: Steroids

7256
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7256
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7256
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7256
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7256
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7256
common name: 2α,3β-Diacetoxypregnan-16-one 2β,19-hemiketal
part of metabolic class: Steroids

7258
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7258
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7258
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7258
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7258
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7258
common name: 3β,19-Diacetoxypregnan-2,16-dione
part of metabolic class: Steroids

7260
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7260
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7260
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7260
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7260
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7260
common name: 2β,3β,4β-Trihydroxypregnan-16-one
part of metabolic class: Steroids

7262
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7262
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7262
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7262
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7262
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7262
common name: 2β,3β,4β-Triacetoxypregnan-16-one
part of metabolic class: Steroids

7264
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7264
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7264
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7264
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7264
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7264
common name: 2α,3α,4β-Trihydroxypregnan-16-one
part of metabolic class: Steroids

7266
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7266
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7266
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7266
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7266
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7266
common name: 2α,3α,4β-Triacetoxypregnan-16-one
part of metabolic class: Steroids

7268
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7268
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7268
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7268
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7268
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7268
common name: 2β,3β-Dihydroxypregnan-16-one
part of metabolic class: Steroids

7270
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7270
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7270
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7270
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7270
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7270
common name: 2β,3β-Diacetoxypregnan-16-one
part of metabolic class: Steroids

7274
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7274
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7274
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7274
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7274
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7274
common name: 3-(benzo[d][1,3]dioxol-6-yl)-2-methylene-2H-chromen-6-ol

7276
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7276
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7276
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7276
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7276
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7276
common name: 3-(benzo[d][1,3]dioxol-6-yl)-2-methylene-2H-chromen-7-ol

7278
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7278
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7278
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7278
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7278
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7278
common name: 3-(benzo[d][1,3]dioxol-6-yl)-2-methylene-2H-chromene-6,7-diol

7280
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7280
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7280
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7280
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7280
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7280
common name: 24-methylenecycloartan-3b-ol
part of metabolic class: Steroids

7284
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7284
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7284
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7284
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7284
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7284
common name: (22E,24R)-ergosta-4,6,8(14),22-tetraen-3-one
part of metabolic class: Steroids

7286
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7286
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7286
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7286
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7286
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7286
common name: (22E,24R)-8,14-Epoxyergosta-4,22-diene-3,6-dione
part of metabolic class: Steroids

7288
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7288
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7288
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7288
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7288
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7288
common name: (-)-(3R,4R)-4-hydroxymellein
smiles: O=C2C1=C(C=CC=C1[C@H]([C@H](O2)C)O)O
part of metabolic class: Coumarin

7290
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7290
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7290
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7290
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7290
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7290
common name: (-)-(3R)-5-hydroxymellein
smiles: O=C2C1=C(C=CC(O)=C1C[C@H](O2)C)O
part of metabolic class: Coumarin

7292
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7292
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7292
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7292
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7292
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7292
common name: 6,8-dihydroxy-3-methylisocoumarin
smiles: O=C2C1=C(C=C(C=C1C=C(O2)C)O)O
part of metabolic class: Coumarin

7296
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7296
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7296
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7296
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7296
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7296
common name: 6,7,8-trihydroxy-3-methylisocoumarin
smiles: O=C2C1=C(O)C(O)=C(O)C=C1C=C(C)O2
part of metabolic class: Coumarin

7298
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7298
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7298
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7298
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7298
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7298
common name: (-)-(4S)-4,8-dihydroxy-a-tetralone
smiles: O=C2CC[C@H](O)C1=CC=CC(O)=C12
part of metabolic class: Aromatic derivatives

7300
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7300
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7300
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7300
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7300
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7300
common name: naphthalene-1,8-diol
smiles: OC1=C2C(C=CC=C2O)=CC=C1
part of metabolic class: Aromatic derivatives

7302
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7302
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7302
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7302
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7302
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7302
common name: rel-(1aS,2S,7R,7aR)-1a,2,7,7a-Tetrahydronaphtho[2,3-b]oxirene-2,3,7-triol
part of metabolic class: Aromatic derivatives

7304
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7304
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7304
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7304
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7304
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7304
common name: 7-hydroxy-2,5-dimethylchromone
smiles: CC2=CC(C1=C(C=C(C=C1O2)O)C)=O
part of metabolic class: Chromone

7306
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7306
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7306
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7306
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7306
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7306
common name: Papulasporin
smiles: CC1=CC(C2=C(C=C(C(OC)=C2O1)O)C)=O
part of metabolic class: Chromone

7308
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7308
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7308
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7308
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7308
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7308
common name: tyrosol
smiles: OCCC1=CC=C(O)C=C1
part of metabolic class: Aromatic derivatives

7313
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7313
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7313
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7313
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7313
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7313
common name: 5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-propanoic acid
smiles: OC(CCC1=C2C(C=CC(C)(O2)C)=C(OC)C=C1)=O
part of metabolic class: Phenylpropanoids

7317
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7317
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7317
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7317
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7317
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7317
common name: 5,6-dimethoxy-2,2-dimethyl-2H-1-benzopyran-8-propanoic acid
part of metabolic class: Phenylpropanoids

7321
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7321
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7321
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7321
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7321
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7321
common name: Erythro-5-methoxy-2,2-dimethyl-4-(1,2-dihydroxy-2-methylpropyl)-4H-1,3-benzodioxin-8-propanoic acid
part of metabolic class: Phenylpropanoids

7323
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7323
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7323
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7323
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7323
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7323
common name: 5,7-dimethoxy-2,2-dimethyl-2H-1-benzopyran-6-propanoate
part of metabolic class: Aromatic derivatives

7325
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7325
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7325
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7325
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7325
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7325
common name: 5,7-dimethoxy-2,2-dimethyl-2H-1-benzopyran-6-propanoic acid
part of metabolic class: Aromatic+acid

7327
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7327
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7327
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7327
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7327
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7327
common name: Methyl 5,8-dimethoxy-2,2-dimethyl-2H-1-benzopyran-6-propanoate
part of metabolic class: Phenylpropanoids

7329
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7329
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7329
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7329
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7329
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7329
common name: 5,8-dimethoxy-2,2-dimethyl-2H-1-benzopyran-6-propanoic acid
part of metabolic class: Phenylpropanoids

7331
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7331
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7331
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7331
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7331
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7331
common name: Methyl 5-methoxy-2,2-dimethyl-2H-1-benzopyran-6-pronanoate
smiles: CC(OC1=C(C=C2)C(OC)=C(C=C1)CCC(OC)=O)2C
part of metabolic class: Phenylpropanoids

7333
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7333
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7333
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7333
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7333
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7333
common name: 5-methoxy-2,2-dimethyl-2H-1-benzopyran-6-propanoic acid
smiles: CC(OC1=C(C=C2)C(OC)=C(C=C1)CCC(O)=O)2C
part of metabolic class: Phenylpropanoids

7337
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7337
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7337
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7337
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7337
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7337
common name: Lupeol derivative 2
part of metabolic class: Triterpenoid

7341
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7341
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7341
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7341
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7341
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7341
common name: Lupeol derivative 3
part of metabolic class: Triterpenoid

7346
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7346
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7346
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7346
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7346
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7346
common name: Lupeol derivative 4
part of metabolic class: Triterpenoid

7348
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7348
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7348
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7348
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7348
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7348
common name: Lupeol derivative 5
part of metabolic class: Triterpenoid

7353
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7353
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7353
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7353
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7353
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7353
common name: Catechin-3-O-(3''-O-trans-cinnamoyl)-α-rhamnopyranoside
part of metabolic class: Flavanol

7357
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7357
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7357
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7357
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7357
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7357
common name: Catechin-3-O-α-rhamnopyranoside
part of metabolic class: Flavanol

7359
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7359
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7359
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7359
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7359
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7359
common name: 1-butyl-D-fructofuranoside
part of metabolic class: Carbohydrates

7361
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7361
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7361
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7361
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7361
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7361
common name: 2-butyl-D-fructofuranoside
part of metabolic class: Carbohydrates

7366
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7366
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7366
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7366
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7366
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7366
common name: 3-O-acetylursolic acid
part of metabolic class: Triterpenoid

7370
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7370
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7370
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7370
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7370
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7370
common name: ursolic acid
part of metabolic class: Triterpenoid

7374
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7374
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7374
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7374
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7374
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7374
common name: 3-Oxoursolic acid
part of metabolic class: Triterpenoid

7376
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7376
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7376
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7376
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7376
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7376
common name: 3-O-acetylursolic acid methyl ester
part of metabolic class: Triterpenoid

7378
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7378
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7378
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7378
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7378
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7378
common name: 3-O-acetyloleanolic acid
part of metabolic class: Triterpenoid

7380
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7380
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7380
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7380
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7380
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7380
common name: 3-oxooleanolic acid; Oleanonic acid
part of metabolic class: Triterpenoid

7382
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7382
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7382
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7382
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7382
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7382
common name: 3-(hydroxyimino)-olean-12-en-28-oic acid
part of metabolic class: Triterpenoid

7387
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7387
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7387
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7387
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7387
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7387
common name: Masticadienoic acid
part of metabolic class: Triterpenoid

7389
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7389
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7389
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7389
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7389
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7389
common name: schinol
part of metabolic class: Triterpenoid

7391
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7391
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7391
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7391
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7391
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7391
common name: Masticadienoic acid methyl ester derivative
part of metabolic class: Triterpenoid

7393
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7393
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7393
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7393
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7393
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7393
common name: (13α,14β,17α,20S,24Z)-3-(hydroxyimino)-lanosta-7,24-dien-26-oic acid
part of metabolic class: Triterpenoid

7395
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7395
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7395
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7395
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7395
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7395
common name: (13α,14β,17α,20S,24Z)-3-(hydroxyimino)-lanosta-7,24-dien-26-oic acid methyl ester
part of metabolic class: Triterpenoid

7397
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7397
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7397
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7397
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7397
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7397
common name: 2-phenyl-4H-chromen-4-one
smiles: O=C2C1=CC=CC=C1OC(C3=CC=CC=C3)=C2
part of metabolic class: Flavone

7401
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7401
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7401
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7401
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7401
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7401
common name: 7-methoxyflavone
smiles: O=C2C1=CC=C(C=C1OC(C3=CC=CC=C3)=C2)OC
part of metabolic class: Flavone

7408
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7408
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7408
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7408
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7408
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7408
common name: Cabraleadiol
part of metabolic class: Triterpenoid

7412
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7412
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7412
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7412
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7412
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7412
common name: Ocotillone
part of metabolic class: Triterpenoid

7414
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7414
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7414
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7414
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7414
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7414
common name: Odoratone
part of metabolic class: Triterpenoid

7416
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7416
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7416
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7416
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7416
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7416
common name: Odoratol
part of metabolic class: Triterpenoid

7418
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7418
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7418
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7418
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7418
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7418
common name: 22-hydroxytirucalla-7,24-diene-2,3-dione
part of metabolic class: Triterpenoid

7420
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7420
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7420
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7420
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7420
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7420
common name: Acetonide of odoratol
part of metabolic class: Triterpenoid

7424
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7424
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7424
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7424
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7424
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7424
common name: 7-Deacetoxy-7-Oxogedunin
part of metabolic class: Triterpenoid

7432
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7432
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7432
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7432
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7432
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7432
common name: mexicanolide
part of metabolic class: Triterpenoid

7437
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7437
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7437
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7437
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7437
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7437
common name: 9α-hydroxyhortiolide A
part of metabolic class: Triterpenoid

7443
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7443
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7443
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7443
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7443
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7443
common name: 11β-hydroxyhortiolide C
part of metabolic class: Triterpenoid

7447
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7447
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7447
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7447
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7447
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7447
common name: 1(S*)-acetoxy-7(R*)-hydroxy-7-deoxoinchangin
part of metabolic class: Triterpenoid

7452
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7452
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7452
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7452
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7452
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7452
common name: 5-chloro-8-methoxy-psoralen
smiles: O=C(C=C2)OC1=C2C(Cl)=C(C=CO3)C3=C1OC
part of metabolic class: Coumarin

7461
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7461
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7461
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7461
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7461
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7461
common name: Stigmastenone
part of metabolic class: Steroids

7466
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7466
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7466
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7466
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7466
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7466
common name: 20(S)-simarolide
part of metabolic class: Triterpenoid

7470
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7470
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7470
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7470
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7470
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7470
common name: α-amyrenonol
part of metabolic class: Triterpenoid

7473
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7473
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7473
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7473
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7473
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7473
common name: β-amyrenonol
part of metabolic class: Triterpenoid

7475
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7475
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7475
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7475
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7475
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7475
common name: 3α-hydroxy-ursan-12-one
part of metabolic class: Triterpenoid

7477
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7477
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7477
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7477
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7477
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7477
common name: 3α-hydroxy-12,13-epoxy-oleanane
part of metabolic class: Triterpenoid

7483
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7483
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7483
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7483
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7483
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7483
common name: Delbine
smiles: OC1=C(OC)C=C(N=C(OC=C3)C3=C2OC)C2=C1
part of metabolic class: Quinoline+alkaloid

7485
type: Compound
has descriptors: 7485
is identified by: 7485
common name: Rutaecarpine
part of metabolic class: Quinazoline+alkaloid

7488
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7488
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7488
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7488
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7488
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7488
common name: 1-hydroxyrutaecarpine
part of metabolic class: Quinazoline+alkaloid

7492
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7492
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7492
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7492
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7492
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7492
common name: Pimpinellin
smiles: COc(c2OC)c(C=CC(O3)=O)c3c1c2occ1
part of metabolic class: Coumarin

7494
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7494
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7494
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7494
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7494
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7494
common name: Xanthotoxin
smiles: O=C2OC1=C(OC)C3=C(C=CO3)C=C1C=C2
part of metabolic class: Coumarin

7496
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7496
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7496
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7496
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7496
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7496
common name: Euxiloforicin D
part of metabolic class: Quinazoline+alkaloid

7498
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7498
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7498
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7498
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7498
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7498
common name: 3,21-dioxo-tirucalla-7,24-diene
part of metabolic class: Triterpenoid

7503
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7503
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7503
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7503
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7503
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7503
common name: 20-hydroxy-dihydrolupeol
part of metabolic class: Triterpenoid

7517
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7517
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7517
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7517
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7517
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7517
common name: Virolane; 1-(2-hidroxy-4-methoxyphenyl)-3-(3,4-methylenedioxyphenyl)-propane
smiles: C(CCc1c(O)cc(cc1)OC)c1cc2c(cc1)OCO2
part of metabolic class: Flavonoids

7568
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7568
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7568
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7568
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7568
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7568
common name: Glycocitrine-I
smiles: CN(C2=C(C3=O)C(O)=CC(O)=C2C/C=C(C)\C)C(C3=CC=C1)=C1O
part of metabolic class: Acridine+alkaloid+or+acridone

7570
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7570
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7570
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7570
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7570
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7570
common name: Citrusinine-II
part of metabolic class: Acridine+alkaloid+or+acridone

7572
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7572
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7572
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7572
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7572
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7572
common name: Citrusinine-I
part of metabolic class: Acridine+alkaloid+or+acridone

7574
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7574
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7574
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7574
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7574
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7574
common name: Citibrasine
part of metabolic class: Acridine+alkaloid+or+acridone

7576
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7576
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7576
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7576
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7576
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7576
common name: 5-hydroxynoracronycine; Atalaphyllidine
part of metabolic class: Acridine+alkaloid+or+acridone

7578
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7578
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7578
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7578
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7578
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7578
common name: Pyranofoline
part of metabolic class: Acridine+alkaloid+or+acridone

7580
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7580
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7580
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7580
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7580
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7580
common name: 2,3-dihydro-4,9-dihydroxy-2-(2-hydroxy-propan-2-yl)- 11-methoxy-10-methylfuro[3,2-b]acridin-5(10H)-one
part of metabolic class: Acridine+alkaloid+or+acridone

7582
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7582
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7582
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7582
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7582
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7582
common name: 3,4-dihydro-3,5,8-trihydroxy-6-methoxy-2,2,7-trimethyl-2Hpyrano[ 2,3-a]acridin-12(7H)-one
part of metabolic class: Acridine+alkaloid+or+acridone

7615
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7615
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7615
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7615
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7615
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7615
common name: erythro-2-hydroxy-4-methoxy-3-(1,2,3-trihydroxy-3-methylbutyl)benzenepropanoic acid
part of metabolic class: Phenylpropanoids

7645
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7645
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7645
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7645
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7645
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7645
common name: α-Cubebene
part of metabolic class: Sesquiterpenoid

7649
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7649
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7649
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7649
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7649
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7649
common name: Myrsinoic acid A hydrogenated derivative
part of metabolic class: Aromatic derivatives

7656
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7656
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7656
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7656
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7656
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7656
common name: 4-deoxyraputindole C
part of metabolic class: Indole+alkaloid

7660
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7660
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7660
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7660
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7660
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7660
common name: Raputimonoindole A
part of metabolic class: Indole+alkaloid

7662
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7662
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7662
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7662
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7662
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7662
common name: Raputimonoindole B
smiles: O=C(C1=COC(C3=CC=C2NC=CC2=C3)=C1)OC
part of metabolic class: Indole+alkaloid

7664
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7664
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7664
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7664
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7664
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7664
common name: Hexadecanyl 2-hydroxy- 4-methoxy-cinnamate
smiles: O=C(/C=C/C1=CC=C(C=C1O)OC)OCCCCCCCCCCCCCCC
part of metabolic class: Aromatic derivatives

7666
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7666
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7666
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7666
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7666
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7666
common name: E-3,4- dimethoxy-a(3-hydroxy-4-carbomethoxyphenyl)
smiles: O=C(O)/C(C2=CC(O)=C(C(OC)=O)C=C2)=C/C1=CC(OC)=C(OC)C=C1
part of metabolic class: Phenylpropanoids

7672
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7672
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7672
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7672
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7672
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7672
common name: 6-acetonyl-N-methyl-dihydrodecarine
part of metabolic class: Tetrahydroisoquinoline+Alkaloid

7678
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7678
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7678
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7678
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7678
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7678
common name: 4-metoxi-6-[2-(metilamino)fenil]- 2H-piran-2-ona
smiles: [H]N(C)C1=C(C(O2)=CC(OC)=CC2=O)C=CC=C1
part of metabolic class: Alkaloids

7682
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7682
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7682
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7682
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7682
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7682
common name: rel-(7R,8R)-8-[(E)-3-hydroxy-3-methyl-1-butenyl]-4,8-dimethoxy-5,6,7,8- tetrahydrofuro[2,3-b]quinoline-7-yl acetate
part of metabolic class: Alkaloids

7684
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7684
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7684
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7684
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7684
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7684
common name: Arborinine
part of metabolic class: Acridine+alkaloid+or+acridone

7686
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7686
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7686
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7686
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7686
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7686
common name: N-methyl-1-hydroxy-3-methoxyacridone
smiles: O=C2C1=C(O)C=C(OC)C=C1N(C)C3=C2C=CC=C3
part of metabolic class: Acridine+alkaloid+or+acridone

7689
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7689
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7689
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7689
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7689
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7689
common name: Gedunin
part of metabolic class: Triterpenoid

7691
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7691
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7691
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7691
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7691
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7691
common name: 7-deacetylgedunin; 7-deacetoxygedunin
part of metabolic class: Triterpenoid

7693
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7693
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7693
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7693
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7693
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7693
common name: 20(R)-2-O-acetylsimarolide
part of metabolic class: Triterpenoid

7695
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7695
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7695
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7695
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7695
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7695
common name: 6-Acetoxygedunin
part of metabolic class: Triterpenoid

7697
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7697
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7697
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7697
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7697
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7697
common name: 6α-acetoxy-14β,15β-epoxyazadirone
part of metabolic class: Triterpenoid

7699
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7699
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7699
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7699
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7699
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7699
common name: isodutaduprine
part of metabolic class: Alkaloids

7702
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7702
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7702
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7702
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7702
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7702
common name: isoskimmianine
smiles: O=C1C3=C(OC=C3)N(C)C2=C1C=CC(OC)=C2OC
part of metabolic class: Alkaloids

7704
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7704
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7704
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7704
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7704
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7704
common name: isokokusagine
smiles: O=C2C1=C(N(C3=C2C=CC4=C3OCO4)C)OC=C1
part of metabolic class: Alkaloids

7706
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7706
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7706
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7706
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7706
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7706
common name: toonacilin
part of metabolic class: Triterpenoid

7708
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7708
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7708
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7708
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7708
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7708
common name: Guyanin
part of metabolic class: Triterpenoid

7713
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7713
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7713
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7713
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7713
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7713
common name: 3-(2-(7,7-dimethyl-3,7-dihydropyrano[3,2-e]indol-1-yl)ethyl)quinazoline-2,4(1H,3H)-dione
part of metabolic class: Quinazoline+alkaloid

7717
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7717
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7717
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7717
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7717
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7717
common name: 3-(2-(7,7-dimethyl-3,7-dihydropyrano[3,2-e]indol-1-yl)ethyl)-1-hydroxyquinazoline-2,4(1H,3H)-dione
part of metabolic class: Quinazoline+alkaloid

7719
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7719
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7719
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7719
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7719
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7719
common name: 3-(2-(7,7-dimethyl-3,7-dihydropyrano[3,2-e]indol-1-yl)ethyl-1-methylquinazoline-2,4(1H,3H)-dione
part of metabolic class: Quinazoline+alkaloid

7721
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7721
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7721
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7721
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7721
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7721
common name: (E)-3-(6,7-dihydroxy-3,7-dimethyloct-2-enyl)-4-methoxy-1-methylquinolin-2(1H)-one
smiles: C\C(CCC(O)C(O)(C)C)=C/CC2=C(OC)C1=C(N(C)C2=O)C=CC=C1
part of metabolic class: Alkaloids

7725
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7725
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7725
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7725
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7725
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7725
common name: 4,6-Dehydro-1,2,4,5-tetrahydro-2,5-dioxopilocarpin
smiles: CC[C@@H]1C(OC[C@@H]1/C=C2/N(C)C(NC2=O)=O)=O
part of metabolic class: Imidazole+alkaloid

7729
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7729
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7729
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7729
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7729
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7729
common name: Germanicol
part of metabolic class: Triterpenoid

7731
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7731
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7731
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7731
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7731
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7731
common name: caffeoyl 6-O-α-D-glucopyranoside
part of metabolic class: Phenylpropanoids

7735
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7735
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7735
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7735
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7735
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7735
common name: 3β-hydroxy-stigmast-5-en-7-one; 24-β-7-oxositosterol
part of metabolic class: Triterpenoid

7737
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7737
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7737
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7737
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7737
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7737
common name: 6β-hydroxy-stigmast-4-en-3-one
part of metabolic class: Triterpenoid

7740
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7740
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7740
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7740
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7740
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7740
common name: Syringaldehyde
smiles: [H]C(C1=CC(OC)=C(O)C(OC)=C1)=O
part of metabolic class: Aromatic derivatives

7742
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7742
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7742
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7742
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7742
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7742
common name: Syringic acid
smiles: OC(C1=CC(OC)=C(O)C(OC)=C1)=O
part of metabolic class: Aromatic+acid

7746
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7746
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7746
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7746
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7746
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7746
common name: 3-(1,1-dimethylallyl)-scopoletin
part of metabolic class: Coumarin

7748
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7748
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7748
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7748
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7748
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7748
common name: Elisin
part of metabolic class: Coumarin

7752
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7752
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7752
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7752
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7752
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7752
common name: Platydesmine
smiles: COC1=C3C(OC(C(C)(O)C)=C3)=NC2=C1C=CC=C2
part of metabolic class: Quinoline+alkaloid

7756
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7756
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7756
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7756
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7756
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7756
common name: Crenulatin
smiles: O=C(C=C2)OC1=C2C=C(C([H])=O)C(OC)=C1
part of metabolic class: Coumarin

7760
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7760
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7760
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7760
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7760
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7760
common name: Photogedunin
part of metabolic class: Triterpenoid

7762
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7762
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7762
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7762
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7762
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7762
common name: Hispidol A
part of metabolic class: Triterpenoid

7764
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7764
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7764
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7764
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7764
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7764
common name: 4'-hydroxy-3-phenylcoumarin
smiles: O=C1OC2=CC=CC=C2C=C1C3=CC=C(O)C=C3

7778
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7778
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7778
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7778
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7778
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7778
common name: 7,8-dihydroxy-3-piperonylcoumarin

7782
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7782
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7782
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7782
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7782
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7782
common name: 6-{[(E)-2-(pyridin-2-yl)ethenyl]amino}-3-piperonylcoumarin
smiles: O=C1OC2=CC=C(N/C=C/C3=CC=NC=C3)C=C2C=C1C4=CC5=C(OCO5)C=C4

7784
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/7784
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/7784
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/7784
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/7784
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/7784
common name: 6-{[(E)-2-(thiophen-2-yl)ethenyl]amino}-3-piperonylcoumarin
smiles: O=C1OC2=CC=C(N/C=C/C3=CC=CS3)C=C2C=C1C4=CC5=C(OCO5)C=C4

9276
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9276
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9276
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9276
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9276
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9276
common name: (-)-(S)-4-hydroxypropranolol
part of metabolic class: Aromatic derivatives

9284
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9284
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9284
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9284
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9284
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9284
common name: (+)-(R)-4-hydroxypropranolol
part of metabolic class: Aromatic derivatives

9286
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9286
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9286
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9286
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9286
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9286
common name: rac-thioridazine-2-sulfoxide

9290
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9290
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9290
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9290
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9290
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9290
common name: rac-thioridazine-5-sulfoxide

9305
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9305
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9305
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9305
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9305
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9305
common name: 3-oxo-tirucalla-7,24-diene
part of metabolic class: Triterpenoid

9328
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9328
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9328
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9328
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9328
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9328
common name: methylene-26-hydroxycycloartan-3-one
part of metabolic class: Triterpenoid

9332
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9332
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9332
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9332
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9332
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9332
common name: PC 18 2e
smiles: O=C2C1=CC=CC=C1N([H])C(CCC=C)=C2

9334
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9334
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9334
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9334
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9334
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9334
common name: PC 18 6d
smiles: O=C2C3=C(C=CC=C3)N([H])C1=CC=C(OC)C=C12

9336
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9336
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9336
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9336
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9336
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9336
common name: PC 18 6m
smiles: O=C2C3=C(C(OC)=CC=C3)N([H])C1=CC=CC=C12

9339
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9339
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9339
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9339
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9339
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9339
common name: Raputimonoindole C
smiles: COCC1=COC(C3=CC=C2NC=CC2=C3)=C1
part of metabolic class: Indole+alkaloid

9343
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9343
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9343
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9343
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9343
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9343
common name: Raputindole C
smiles: OC[C@@](C4=CC3=C(C=C4[C@H](C5)/C=C(C)\C)C=CN3)5/C=C/C2=CC=C1NC=CC1=C2
part of metabolic class: Indole+alkaloid

9345
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9345
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9345
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9345
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9345
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9345
common name: Raputindole B
smiles: C[C@@](C4=CC3=C(C=C4[C@H](C5)/C=C(C)\C)C=CN3)5/C=C/C2=C1NCCC1=CC=C2
part of metabolic class: Indole+alkaloid

9347
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9347
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9347
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9347
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9347
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9347
common name: Raputindole A
part of metabolic class: Indole+alkaloid

9349
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9349
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9349
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9349
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9349
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9349
common name: Raputindole D
part of metabolic class: Indole+alkaloid

9356
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9356
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9356
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9356
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9356
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9356
common name: 6-acetonyldihydrochelerythrine
part of metabolic class: Tetrahydroisoquinoline+Alkaloid

9358
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9358
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9358
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9358
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9358
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9358
common name: 6-acetonyldihydroavicine
part of metabolic class: Tetrahydroisoquinoline+Alkaloid

9360
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9360
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9360
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9360
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9360
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9360
common name: 3β-acetoxycarapin
part of metabolic class: Triterpenoid

9362
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9362
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9362
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9362
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9362
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9362
common name: Isogospherol
part of metabolic class: Coumarin

9364
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9364
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9364
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9364
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9364
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9364
common name: Methyl angolensate
part of metabolic class: Triterpenoid

9366
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9366
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9366
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9366
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9366
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9366
common name: 20,21,22,23-tetrahydro-23-oxoazadirone
part of metabolic class: Triterpenoid

9368
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9368
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9368
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9368
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9368
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9368
common name: Piscidinol A
part of metabolic class: Triterpenoid

9370
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9370
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9370
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9370
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9370
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9370
common name: Pentaol
part of metabolic class: Triterpenoid

9379
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9379
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9379
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9379
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9379
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9379
common name: Nilocetin
part of metabolic class: Triterpenoid

9426
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9426
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9426
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9426
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9426
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9426
common name: Dammarenediol-II
part of metabolic class: Triterpenoid

9437
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9437
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9437
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9437
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9437
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9437
common name: 22S,3α-dihydrotirucala- 7,24-dien-23-one
part of metabolic class: Triterpenoid

9443
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9443
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9443
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9443
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9443
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9443
common name: Methylene-26-acetoxycycloartan-3-one
part of metabolic class: Triterpenoid

9472
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9472
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9472
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9472
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9472
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9472
common name: phenyl nonanoic acid methyl ester
smiles: O=C(CCCCCCCCC1=CC=CC=C1)OC
part of metabolic class: Aromatic derivatives

9474
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9474
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9474
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9474
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9474
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9474
common name: phenyl decanoic acid methyl ester
smiles: O=C(OC)CCCCCCCCCC1=CC=CC=C1
part of metabolic class: Aromatic derivatives

9476
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9476
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9476
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9476
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9476
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9476
common name: phenyl undecanoic acid methyl ester; Methyl 11-phenylundecanoate
smiles: O=C(OC)CCCCCCCCCCC1=CC=CC=C1
part of metabolic class: Aromatic derivatives

9478
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9478
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9478
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9478
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9478
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9478
common name: phenyl dodecanoic acid methyl ester
smiles: O=C(OC)CCCCCCCCCCCC1=CC=CC=C1
part of metabolic class: Aromatic derivatives

9480
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9480
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9480
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9480
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9480
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9480
common name: phenyl tridecanoic acid methyl ester
smiles: O=C(OC)CCCCCCCCCCCCC1=CC=CC=C1
part of metabolic class: Aromatic derivatives

9482
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9482
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9482
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9482
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9482
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9482
common name: phenyl tetradecanoic acid methyl ester
smiles: O=C(OC)CCCCCCCCCCCCCC1=CC=CC=C1
part of metabolic class: Aromatic derivatives

9495
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9495
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9495
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9495
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9495
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9495
common name: limonexic acid
part of metabolic class: Triterpenoid

9501
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9501
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9501
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9501
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9501
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9501
common name: 1-methyl-2-phenylquinolin-4(1H)-one
smiles: O=C1C=C(C3=CC=CC=C3)N(C)C2=C1C=CC=C2
part of metabolic class: Quinoline+alkaloid

9503
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9503
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9503
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9503
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9503
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9503
common name: Limonin
part of metabolic class: Triterpenoid

9522
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9522
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9522
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9522
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9522
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9522
common name: Aromadendrene
part of metabolic class: Sesquiterpenoid

9526
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9526
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9526
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9526
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9526
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9526
common name: Secoisolariciresinol
part of metabolic class: Lignoids

9531
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9531
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9531
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9531
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9531
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9531
common name: 20(S)-2-O-acetylsimarolide
part of metabolic class: Triterpenoid

9556
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9556
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9556
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9556
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9556
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9556
common name: (R)-(+)-Montrifoline
part of metabolic class: Quinoline+alkaloid

9574
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9574
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9574
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9574
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9574
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9574
common name: N-Methylatanine
smiles: C\C(C)=C/CC2=C(OC)C1=C(N(C)C2=O)C=CC=C1
part of metabolic class: Alkaloids

9581
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9581
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9581
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9581
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9581
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9581
common name: Hesperidin
part of metabolic class: Flavanone

9585
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9585
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9585
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9585
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9585
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9585
common name: sucrose
part of metabolic class: Carbohydrates

9601
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9601
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9601
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9601
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9601
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9601
common name: N-trans-coumaroyltyramine
smiles: OC2=CC=C(C=C2)/C=C/C(NCCC1=CC=C(C=C1)O)=O
part of metabolic class: Phenylpropanoids

9603
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9603
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9603
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9603
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9603
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9603
common name: N-trans-feruloyltyramine
smiles: OC(C=C(C=C2)/C=C/C(NCCC1=CC=C(C=C1)O)=O)=C2OC
part of metabolic class: Phenylpropanoids

9605
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9605
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9605
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9605
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9605
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9605
common name: Isocarlinoside
part of metabolic class: Flavone

9610
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9610
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9610
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9610
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9610
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9610
common name: Ricinine
smiles: O=C1N(C)C=CC(OC)=C1C#N
part of metabolic class: Alkaloids

9632
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9632
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9632
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9632
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9632
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9632
common name: Ellagic acid
part of metabolic class: Aromatic+acid

9636
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9636
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9636
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9636
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9636
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9636
common name: β-D-glucopyranosyl-2α,3β,6β-trihydroxyolean- 12-en-28-ate
part of metabolic class: Triterpenoid

9640
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9640
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9640
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9640
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9640
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9640
common name: chebuloside II
part of metabolic class: Triterpenoid

9647
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9647
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9647
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9647
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9647
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9647
common name: Terminolic Acid
part of metabolic class: Triterpenoid

9654
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9654
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9654
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9654
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9654
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9654
common name: Madecassic Acid
part of metabolic class: Triterpenoid

9658
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9658
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9658
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9658
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9658
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9658
common name: Asiatic acid
part of metabolic class: Triterpenoid

9662
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9662
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9662
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9662
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9662
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9662
common name: casuarinin
part of metabolic class: Hydrolysable+Tannin

9666
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9666
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9666
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9666
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9666
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9666
common name: castalagin
part of metabolic class: Hydrolysable+Tannin

9670
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9670
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9670
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9670
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9670
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9670
common name: Scoparon; 6,7-dimethoxycoumarin; aesculetin dimethyl ether
smiles: COC1=C(OC)C=C(OC(C=C2)=O)C2=C1
part of metabolic class: Coumarin

9674
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9674
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9674
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9674
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9674
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9674
common name: 21-hydroxycedrelonelide
part of metabolic class: Triterpenoid

9678
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9678
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9678
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9678
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9678
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9678
common name: Ellagic acid 4-O-α-L-4"-O-acetylrhamnopyranoside
part of metabolic class: Aromatic derivatives

9682
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9682
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9682
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9682
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9682
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9682
common name: 23-hydroxycedrelonelide
part of metabolic class: Triterpenoid

9686
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9686
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9686
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9686
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9686
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9686
common name: 3,4'-di-O-methylellagic acid 4-O-β-D-6''-O-acetylglucopyranoside
part of metabolic class: Aromatic derivatives

9690
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9690
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9690
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9690
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9690
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9690
common name: 3,4'-di-O-methylellagic acid 4-O-β-D-3'',6''-di-O-acetylglucopyranoside
part of metabolic class: Aromatic derivatives

9694
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9694
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9694
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9694
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9694
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9694
common name: siphoneugenin
part of metabolic class: Aromatic+acid

9699
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9699
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9699
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9699
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9699
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9699
common name: Rhamnose
smiles: O[C@@H]([C@H](C)O)[C@@H]([C@H](C=O)O)O
part of metabolic class: Carbohydrates

9710
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9710
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9710
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9710
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9710
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9710
common name: 7-Hydroxy-4',6-dimethoxyisoflavone; Afrormosin; Afromosin
part of metabolic class: Isoflavonoid

9714
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9714
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9714
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9714
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9714
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9714
common name: 3',7-Dihidroxy-4',6-dimethoxyisoflavone, Odoratin
part of metabolic class: Flavone

9723
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9723
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9723
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9723
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9723
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9723
common name: Caffeoyl 6-O-β-D-glucopyranoside
part of metabolic class: Phenylpropanoids

9725
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9725
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9725
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9725
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9725
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9725
part of metabolic class: Lignoids

9745
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9745
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9745
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9745
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9745
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9745
common name: Suberosin
smiles: O=C1C=CC(C=C(C(OC)=C2)C/C=C(C)\C)=C2O1
part of metabolic class: Coumarin

9749
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9749
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9749
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9749
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9749
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9749
common name: Xanthoxyletin
part of metabolic class: Coumarin

9765
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9765
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9765
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9765
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9765
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9765
common name: 20S,24S-epoxy-7b,25-dihydroxy-3,4-secodammar-4(28)-en-3-oic acid
part of metabolic class: Triterpenoid

9769
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9769
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9769
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9769
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9769
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9769
common name: 20S,24S-epoxy-7b,15a,25-trihydroxy-3,4-secodammar-4(28)-en-3-oic acid
part of metabolic class: Triterpenoid

9771
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9771
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9771
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9771
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9771
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9771
common name: 20S,24R-epoxy-7b,22x,25-trihydroxy-3,4-secodammar-4(28)-en-3-oic acid
part of metabolic class: Triterpenoid

9773
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9773
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9773
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9773
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9773
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9773
common name: 20S,24R-epoxy-25-hydroxy-3,4-secodammar-4(28)-en-3-oic acid
part of metabolic class: Triterpenoid

9774
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9774
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9774
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9774
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9774
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9774
common name: 2,4,6-trimethoxybenzoic acid
smiles: O=C(O)C1=C(OC)C=C(OC)C=C1OC
part of metabolic class: Aromatic+acid

9777
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9777
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9777
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9777
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9777
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9777
common name: 20S,24S-epoxy-25-hydroxy-3,4-secodammar-4(28)-en-3-oic acid
part of metabolic class: Triterpenoid

9779
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9779
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9779
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9779
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9779
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9779
common name: p-hydroxybenzoic acid
smiles: OC1=CC=C(C(O)=O)C=C1
part of metabolic class: Aromatic+acid

9787
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9787
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9787
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9787
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9787
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9787
common name: 5-hydroxymethyl- 2-furancarboxaldehyde; 5-hydroxymethyl-2-furfuraldehyde
smiles: OCC1=CC=C(C=O)O1
part of metabolic class: Aromatic derivatives

9789
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9789
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9789
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9789
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9789
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9789
common name: Methacrylic acid
smiles: C=C(C)C(O)=O

9791
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9791
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9791
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9791
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9791
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9791
common name: 2α,3α-dihydroxyolean-12- en-28-oic acid
part of metabolic class: Triterpenoid

9793
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9793
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9793
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9793
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9793
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9793
common name: 2α,3α,19α- trihydroxyurs-12-en-28-oic acid
part of metabolic class: Triterpenoid

9795
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9795
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9795
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9795
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9795
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9795
common name: Chrysoeriol
part of metabolic class: Flavone

9797
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9797
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9797
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9797
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9797
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9797
common name: acacetin
part of metabolic class: Flavone

9799
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9799
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9799
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9799
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9799
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9799
common name: arjunolic acid
part of metabolic class: Triterpenoid

9801
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9801
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9801
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9801
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9801
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9801
common name: 1-(5,7-dihydroxy-2,2-dimethylchroman-6-yl)-3-(1,1,4a-trimethyl-2,3,4,4a,9a-hexahydro-1H-xanthen-7-yl)propan-1-one
part of metabolic class: Chalcones

9805
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9805
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9805
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9805
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9805
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9805
common name: 24-methylenecycloarta-3β-26-diol
part of metabolic class: Triterpenoid

9807
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9807
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9807
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9807
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9807
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9807
common name: Cycloarta-23-eno-3β,25-diol
part of metabolic class: Triterpenoid

9809
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9809
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9809
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9809
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9809
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9809
common name: 24-methylene-3,22-dihydroxycholesterol
part of metabolic class: Steroids

9811
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9811
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9811
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9811
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9811
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9811
common name: 24-methylenecholesterol
part of metabolic class: Steroids

9813
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9813
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9813
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9813
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9813
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9813
common name: 24-methylene-3β,4β,22-trihydroxycholesterol
part of metabolic class: Steroids

9815
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9815
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9815
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9815
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9815
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9815
common name: Tamarin
smiles: O=C(C=C2)OC1=C2C=C(CC(O)C(C)=C)C(OC)=C1
part of metabolic class: Coumarin

9818
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9818
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9818
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9818
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9818
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9818
common name: Tetra-Omethylscutellarein; 4',5,6,7-tetramethoxyflavone
part of metabolic class: Flavone

9822
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9822
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9822
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9822
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9822
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9822
common name: Tangeretin; 4',5,6,7,8-pentamethoxyflavone
part of metabolic class: Flavone

9824
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9824
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9824
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9824
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9824
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9824
common name: Sinensetin; 3',4',5,6,7-pentamethoxyflavone
part of metabolic class: Flavone

9826
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9826
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9826
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9826
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9826
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9826
common name: Nobiletin; 3',4',5,6,7,8-hexamethoxyflavone
part of metabolic class: Flavone

9828
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9828
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9828
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9828
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9828
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9828
common name: 3,3',4',5,6,7,8-heptamethoxyflavonol
part of metabolic class: Flavonol

9830
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9830
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9830
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9830
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9830
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9830
common name: 5-hydroxy-3',4',6,7-tetramethoxyflavone
part of metabolic class: Flavone

9832
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9832
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9832
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9832
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9832
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9832
common name: 5-demethoxynobiletin; 3',4',6,7,8-pentamethoxyflavone
part of metabolic class: Flavone

9834
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9834
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9834
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9834
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9834
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9834
common name: 5-hydroxy-3',4',7,8-tetramethoxyflavone
part of metabolic class: Flavone

9848
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9848
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9848
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9848
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9848
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9848
common name: 3-O-methylquercetin
part of metabolic class: Flavonol

9850
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9850
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9850
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9850
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9850
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9850
common name: 3,3-O-dimethylquercetin
part of metabolic class: Flavonol

9852
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9852
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9852
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9852
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9852
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9852
common name: 3,7,4-O-trimethylkaempferol
part of metabolic class: Flavonol

9854
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9854
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9854
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9854
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9854
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9854
common name: penduletin 4-O-methyl ether
part of metabolic class: Flavonol

9864
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9864
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9864
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9864
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9864
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9864
common name: 20-hydroxyecdysone; polypodine A
part of metabolic class: Triterpenoid

9866
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9866
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9866
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9866
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9866
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9866
common name: polypodine B
part of metabolic class: Triterpenoid

9868
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9868
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9868
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9868
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9868
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9868
common name: stachysterone
part of metabolic class: Triterpenoid

9870
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9870
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9870
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9870
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9870
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9870
common name: shidasterone
part of metabolic class: Triterpenoid

9884
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9884
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9884
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9884
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9884
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9884
common name: Iso-odoratol
part of metabolic class: Triterpenoid

9889
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9889
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9889
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9889
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9889
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9889
common name: 3,11-dioxoolean-12-en-28- onic acid
part of metabolic class: Triterpenoid

9898
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9898
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9898
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9898
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9898
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9898
common name: Tirucallol
part of metabolic class: Triterpenoid

9912
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9912
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9912
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9912
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9912
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9912
common name: methylarborinine
part of metabolic class: Acridine+alkaloid+or+acridone

9915
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9915
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9915
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9915
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9915
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9915
common name: Xanthoxoline
part of metabolic class: Acridine+alkaloid+or+acridone

9917
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9917
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9917
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9917
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9917
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9917
common name: 1,2,3,5-tetramethoxy-N-methylacridone
part of metabolic class: Acridine+alkaloid+or+acridone

9919
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9919
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9919
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9919
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9919
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9919
common name: Toddaliopsin C
part of metabolic class: Acridine+alkaloid+or+acridone

9921
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9921
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9921
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9921
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9921
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9921
common name: Inopinatin
part of metabolic class: Alkaloids

9924
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9924
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9924
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9924
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9924
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9924
common name: 2-phenyl-1-methyl-7- methoxy-quinolin-4(1H)-one
part of metabolic class: Alkaloids

9928
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9928
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9928
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9928
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9928
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9928
common name: Marmesin
part of metabolic class: Coumarin

9947
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9947
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9947
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9947
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9947
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9947
common name: ellagic acid 4-O-α-L-rhamnopyranoside; eschweilenol C
part of metabolic class: Aromatic+acid

9950
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9950
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9950
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9950
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9950
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9950
common name: Isoorientin
part of metabolic class: Flavone

9953
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9953
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9953
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9953
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9953
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9953
common name: schaftoside
part of metabolic class: Flavone

9955
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/9955
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/9955
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/9955
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/9955
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/9955
common name: carlinoside
part of metabolic class: Flavone

10038
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10038
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10038
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10038
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10038
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10038
common name: 2-(11-hydroxy-11-methyldodecanyl)-3-methoxy-4-quinolone
part of metabolic class: Alkaloids

10040
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10040
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10040
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10040
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10040
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10040
common name: 7-hydroxy-2-(3-hydroxy-3-methylbutyl)-4-quinolone
part of metabolic class: Alkaloids

10042
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10042
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10042
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10042
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10042
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10042
common name: 6-hydroxy-2-(3-hydroxy-3- methylbutyl)-4-quinolone
part of metabolic class: Alkaloids

10237
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10237
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10237
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10237
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10237
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10237
common name: isoschaftoside
part of metabolic class: Flavone

10255
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10255
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10255
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10255
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10255
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10255
common name: Ellagic acid 4-O-α-L-2''-O-acetylrhamnopyranoside
part of metabolic class: Aromatic derivatives

10257
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10257
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10257
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10257
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10257
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10257
common name: Ellagic acid 4-O-α-L-3''-O-acetylrhamnopyranoside
part of metabolic class: Aromatic derivatives

10281
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10281
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10281
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10281
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10281
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10281
common name: 28-β-D-glucopyranosyl-6β-hydroxymaslinate
part of metabolic class: Triterpenoid

10294
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10294
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10294
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10294
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10294
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10294
common name: 2,4,6-trimethoxybenzaldehyde
smiles: O=C(C1=C(C=C(C=C1OC)OC)OC)[H]
part of metabolic class: Aromatic derivatives

10296
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10296
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10296
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10296
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10296
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10296
common name: trans-2,4,6-trimethoxyphenylpropenaldehyde
smiles: O=C/C=C/C1=C(OC)C=C(OC)C=C1OC
part of metabolic class: Aromatic derivatives

10300
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10300
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10300
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10300
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10300
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10300
common name: β-Pedunculagin
part of metabolic class: Hydrolysable+Tannin

10312
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10312
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10312
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10312
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10312
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10312
common name: Eichlerianic acid; Shoreic acid
part of metabolic class: Triterpenoid

10314
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10314
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10314
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10314
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10314
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10314
common name: eichlerialactone
part of metabolic class: Triterpenoid

10317
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10317
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10317
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10317
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10317
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10317
common name: 11-hydroxyrutaecarpine
part of metabolic class: Alkaloids

10337
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10337
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10337
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10337
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10337
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10337
common name: 6-O-methyl inophylloidic acid methyl ester
part of metabolic class: Chromanone

10341
type: Compound
has descriptors: 10341
is identified by: 10341
common name: 6-O-methyl isobrasiliensic acid methyl ester
part of metabolic class: Chromanone

10343
type: Compound
has descriptors: 10343
is identified by: 10343
common name: 6-O-methyl brasiliensic acid methyl ester
part of metabolic class: Chromanone

10456
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10456
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10456
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10456
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10456
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10456
common name: Limonianin
part of metabolic class: Flavone

10458
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10458
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10458
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10458
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10458
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10458
common name: Lupinifolin
part of metabolic class: Flavanone

10460
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10460
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10460
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10460
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10460
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10460
common name: Erythrisenegalone
part of metabolic class: Flavanone

10463
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10463
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10463
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10463
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10463
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10463
common name: Buntasin
smiles: O=C(C=C2)OC1=C2C=C(C(O)=O)C(OC)=C1
part of metabolic class: Coumarin

10465
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10465
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10465
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10465
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10465
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10465
common name: (E)-suberenol
smiles: O=C(C=C2)OC1=C2C=C(/C=C/C(O)(C)C)C(OC)=C1
part of metabolic class: Coumarin

10467
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10467
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10467
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10467
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10467
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10467
common name: (Z)-suberenol
smiles: O=C(C=C2)OC1=C2C=C(/C=C\C(O)(C)C)C(OC)=C1
part of metabolic class: Coumarin

10469
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10469
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10469
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10469
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10469
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10469
common name: Clausarin
part of metabolic class: Coumarin

10471
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10471
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10471
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10471
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10471
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10471
common name: Nordentatin
part of metabolic class: Coumarin

10473
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10473
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10473
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10473
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10473
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10473
common name: Limonyl acetate
part of metabolic class: Triterpenoid

10476
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10476
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10476
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10476
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10476
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10476
common name: Isoscopoletin
smiles: O=C(C=C2)OC1=C2C=C(O)C(OC)=C1
part of metabolic class: Coumarin

10478
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10478
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10478
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10478
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10478
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10478
common name: 7-demethylsuberosin
smiles: O=C1C=CC(C=C(C(O)=C2)C/C=C(C)\C)=C2O1
part of metabolic class: Coumarin

10480
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10480
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10480
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10480
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10480
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10480
common name: Trans-kellactone
part of metabolic class: Coumarin

10482
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10482
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10482
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10482
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10482
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10482
common name: Trans-decursidinol
part of metabolic class: Coumarin

10484
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10484
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10484
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10484
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10484
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10484
common name: Junosmarin
part of metabolic class: Coumarin

10486
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10486
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10486
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10486
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10486
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10486
common name: Xanthoarnol
part of metabolic class: Coumarin

10501
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10501
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10501
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10501
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10501
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10501
common name: α-eudesmol
part of metabolic class: Sesquiterpenoid

10511
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10511
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10511
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10511
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10511
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10511
common name: 2',5-dihydroxy-3-methoxy-8-dimethylallyl-6, 7-(2' ',2''-dimethylpyrano)-dihydroflavonol
part of metabolic class: Flavanol

10518
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10518
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10518
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10518
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10518
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10518
common name: Isopimpinellin
smiles: COc2c1occc1c(OC)c(C=C3)c2OC3=O
part of metabolic class: Coumarin

10524
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10524
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10524
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10524
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10524
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10524
common name: Isooxypeucedanin
part of metabolic class: Coumarin

10529
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10529
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10529
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10529
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10529
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10529
common name: Oxypeucedanin hydrate
part of metabolic class: Coumarin

10531
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10531
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10531
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10531
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10531
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10531
common name: Quercetin-3-O-α-L-rhamnopyranoside
part of metabolic class: Flavonol

10533
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10533
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10533
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10533
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10533
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10533
common name: Myricetin-3-O-α-L-rhamnopyranoside
part of metabolic class: Flavonol

10538
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10538
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10538
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10538
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10538
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10538
common name: 8-methoxymarmesin
part of metabolic class: Coumarin

10540
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10540
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10540
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10540
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10540
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10540
common name: N-methylflindersine
smiles: CC(O3)(C)C=CC2=C3C1=CC=CC=C1N(C)C2=O
part of metabolic class: Quinoline+alkaloid

10545
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10545
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10545
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10545
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10545
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10545
common name: Azadirachtin
part of metabolic class: Triterpenoid

10549
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10549
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10549
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10549
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10549
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10549
common name: 3-tigloylazadirachtol
part of metabolic class: Triterpenoid

10564
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10564
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10564
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10564
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10564
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10564
common name: salannin
part of metabolic class: Triterpenoid

10566
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10566
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10566
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10566
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10566
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10566
common name: 28-deoxonimbolide
part of metabolic class: Triterpenoid

10568
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10568
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10568
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10568
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10568
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10568
common name: 6-O-acetylnimbandiol
part of metabolic class: Triterpenoid

10570
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10570
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10570
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10570
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10570
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10570
common name: nimbolide
part of metabolic class: Triterpenoid

10572
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10572
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10572
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10572
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10572
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10572
common name: 6-deacetylnimbinene
part of metabolic class: Triterpenoid

10574
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10574
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10574
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10574
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10574
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10574
common name: nimbolin
part of metabolic class: Triterpenoid

10577
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10577
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10577
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10577
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10577
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10577
part of metabolic class: Triterpenoid

10587
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10587
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10587
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10587
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10587
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10587
common name: α-tocopherol
part of metabolic class: Chromane

10589
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10589
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10589
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10589
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10589
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10589
common name: N-methylproline
smiles: OC(C1N(CCC1)C)=O
part of metabolic class: Aminoacid

10592
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10592
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10592
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10592
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10592
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10592
common name: 4-hydroxy-N-methylproline
smiles: OC(C1N(C)CC(O)C1)=O
part of metabolic class: Aminoacid

10703
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10703
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10703
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10703
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10703
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10703
common name: almeine
smiles: O=C2C3=C(OC(C(C)=C)C3)C1=CC=CC=C1N2C
part of metabolic class: Quinoline+alkaloid

10709
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10709
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10709
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10709
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10709
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10709
common name: 2'-hydroxy-3,4,4',5,6'-pentamethoxychalcone
part of metabolic class: Chalcones

10713
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10713
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10713
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10713
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10713
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10713
common name: 2'-hydroxy-3,4,4',5-tetramethoxy-5',6'-(2'', 2''-dimethylpyrano)-chalcone
smiles: O=C(C2=C(OC(C)(C)C=C3)C3=C(OC)C=C2O)/C=C/C1=CC(OC)=C(OC)C(OC)=C1
part of metabolic class: Chalcones

10715
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10715
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10715
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10715
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10715
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10715
common name: 2'-hydroxy-4,4'-dimethoxy-5',6'-(2'',2''-dimethylpyrano)-chalcone
part of metabolic class: Chalcones

10717
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10717
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10717
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10717
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10717
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10717
common name: 2'-hydroxy-3,4,4'-trimethoxy-5',6'-(2'',2''-dimethylpyrano)-chalcone
part of metabolic class: Chalcones

10719
type: Compound
has descriptors: 10719
is identified by: 10719
common name: (8S,8R)-4'-Hydroxy-3'-methoxy-3,4-methylenedioxy-7-oxo-8,8'-neolignan
part of metabolic class: Lignoids

10721
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10721
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10721
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10721
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10721
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10721
common name: 3',4'-methylenedioxy-5,7-dimethoxyflavone
part of metabolic class: Flavone

10726
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10726
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10726
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10726
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10726
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10726
common name: 3',4',7,8-tetramethoxy-5,6-(2'',2''-dimethylpyrano)-flavone
part of metabolic class: Flavone

10731
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10731
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10731
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10731
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10731
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10731
common name: 5,6,7,3',4',5'-hexamethoxyflavone
part of metabolic class: Flavone

10734
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10734
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10734
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10734
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10734
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10734
common name: 3',4',5',3,5,7,8-heptamethoxyflavone
part of metabolic class: Flavonol

10736
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10736
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10736
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10736
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10736
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10736
common name: 3',4',5',5,7,8-hexamethoxyflavone
part of metabolic class: Flavone

10739
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10739
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10739
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10739
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10739
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10739
common name: 5-hydroxy-3',4',5',3,7,8-hexamethoxyflavonol
part of metabolic class: Flavonol

10741
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10741
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10741
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10741
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10741
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10741
common name: 8-hydroxy-3,5,7,3',4',5'-hexamethoxyflavonol
part of metabolic class: Flavonol

10743
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10743
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10743
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10743
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10743
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10743
common name: 3,5,6,7,3',4',5'-heptamethoxyflavonol
part of metabolic class: Flavonol

10747
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10747
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10747
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10747
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10747
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10747
common name: Lanceolatin B
part of metabolic class: Flavone

10749
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10749
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10749
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10749
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10749
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10749
common name: Karanjin
part of metabolic class: Flavonol

10751
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10751
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10751
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10751
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10751
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10751
common name: 7-methoxypongamol
part of metabolic class: Benzofuranoid

10754
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10754
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10754
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10754
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10754
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10754
common name: 4'-methoxykaranjin
part of metabolic class: Flavonol

10756
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10756
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10756
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10756
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10756
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10756
common name: Isolonchocarpin
part of metabolic class: Flavanone

10760
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10760
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10760
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10760
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10760
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10760
common name: 4'-methoxylanceolatin
part of metabolic class: Flavone

10762
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10762
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10762
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10762
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10762
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10762
common name: Medicarpin, (6αS,11αS)-demethylhomopterocarpin; 3-hydroxy-9-methoxypterocarpan
part of metabolic class: Chromane

10764
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10764
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10764
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10764
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10764
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10764
common name: 7,8-(2'',2''-dimethylpyrano)-flavone
part of metabolic class: Flavone

10766
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10766
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10766
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10766
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10766
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10766
common name: 3',4'-methylenedioxy-7,8-(2'',2''-dimethylpyrano)-flavone
part of metabolic class: Flavone

10768
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10768
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10768
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10768
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10768
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10768
common name: 6-methoxy-6'',6''-dimethylchromeno-[2'',3'':7,8]-flavanone
part of metabolic class: Flavanone

10770
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10770
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10770
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10770
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10770
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10770
common name: 3,4-methylenedioxy-2'-methoxy-[2'',3'':4',3']-furanodihydrochalcone
part of metabolic class: Chalcones

10772
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10772
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10772
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10772
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10772
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10772
common name: 3,4-methylenedioxy-2'-methoxy-6'',6''-dimethylchromeno[2'',3'':4',3']-β-oxochalcone
part of metabolic class: Chromene

10775
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10775
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10775
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10775
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10775
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10775
common name: 2'-methoxy-6'',6''-dimethylchromeno[2'',3'':4',3']-β-oxochalcone
part of metabolic class: Chromene

10777
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10777
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10777
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10777
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10777
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10777
common name: 12-hydroxyrotenone; rotenolone
part of metabolic class: Chromane

10779
type: Compound
has descriptors: 10779
is identified by: 10779
common name: 3',4'-dimethoxy-7,8-(2'',2''-dimethylpyrano)-flavanone
part of metabolic class: Flavanone

10784
type: Compound
has descriptors: 10784
is identified by: 10784
common name: 5,4'-dihydroxy-6-(3,3-dimethylallyl)-7-methoxyflavanone
smiles: O=C2CC(OC3=C2C(O)=C(C(OC)=C3)C/C=C(C)\C)C1=CC=C(C=C1)O
part of metabolic class: Flavanone

10786
type: Compound
has descriptors: 10786
is identified by: 10786
common name: Robustic acid
part of metabolic class: Coumarin

10788
type: Compound
has descriptors: 10788
is identified by: 10788
common name: Scandenin
part of metabolic class: Coumarin

10792
type: Compound
has descriptors: 10792
is identified by: 10792
common name: Elemol
part of metabolic class: Sesquiterpenoid

10794
type: Compound
has descriptors: 10794
is identified by: 10794
common name: 3-Acetylmundulinol
part of metabolic class: Flavanol

10797
type: Compound
has descriptors: 10797
is identified by: 10797
common name: 3',4',5',5,7-pentamethoxyflavone
part of metabolic class: Flavone

10800
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10800
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10800
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10800
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10800
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10800
part of metabolic class: Triterpenoid

10804
type: Compound
has descriptors: 10804
is identified by: 10804
part of metabolic class: Triterpenoid

10811
type: Compound
has descriptors: 10811
is identified by: 10811
common name: Evodiamine
part of metabolic class: Quinazoline+alkaloid

10814
type: Compound
has descriptors: 10814
is identified by: 10814
common name: Aurapten; 7-geranyloxycoumarin
smiles: C/C(C)=C/CC/C(C)=C/COc1ccc2c(OC(C=C2)=O)c1
part of metabolic class: Coumarin

10819
type: Compound
has descriptors: 10819
is identified by: 10819
common name: α-calacorene
smiles: CC2=CCC(C(C)C)C1=CC(C)=CC=C12
part of metabolic class: Sesquiterpenoid

10823
type: Compound
has descriptors: 10823
is identified by: 10823
common name: β-calacorene
smiles: C=C2C1=CC=C(C)C=C1C(C(C)C)CC2
part of metabolic class: Sesquiterpenoid

10825
type: Compound
has descriptors: 10825
is identified by: 10825
common name: γ-calacorene
smiles: CC2C1=CC=C(C)C=C1C(C(C)C)=CC2
part of metabolic class: Sesquiterpenoid

10827
type: Compound
has descriptors: 10827
is identified by: 10827
common name: Cadalene
smiles: CC1=CC=C(C(C)C)C2=C1C=CC(C)=C2
part of metabolic class: Sesquiterpenoid

10829
type: Compound
has descriptors: 10829
is identified by: 10829
common name: Sesquichamaenol
smiles: OC1=C(C=C(C)C=C1)C(C(C)C)CCC(C)=O
part of metabolic class: Sesquiterpenoid

10831
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10831
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10831
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10831
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10831
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10831
common name: 1-hydroxy-1,3,5-bisabolatrien-10-one
smiles: CC1=CC(O)=C(C(C)CCC(C(C)C)=O)C=C1
part of metabolic class: Sesquiterpenoid

10870
type: Compound
has descriptors: 10870
is identified by: 10870
common name: xanthophylline
part of metabolic class: Quinoline+alkaloid

10872
type: Compound
has descriptors: 10872
is identified by: 10872
common name: 8-methoxyflindersine
smiles: COC1=CC=CC(C3=C2C=CC(C)(C)O3)=C1NC2=O
part of metabolic class: Quinoline+alkaloid

10991
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10991
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10991
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10991
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10991
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10991
common name: 2(S*)-Phenylacetoxy-4(R*)-p-mentha-1(7),5-dien
part of metabolic class: Terpenes

10995
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10995
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10995
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10995
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10995
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10995
common name: 3β- phenylacetoxyurs-12-ene
part of metabolic class: Triterpenoid

10997
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10997
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10997
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10997
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10997
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10997
common name: 3β-phenylacetoxyolean- 12-ene
part of metabolic class: Triterpenoid

10999
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/10999
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/10999
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/10999
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/10999
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/10999
common name: 3β,16β,11α-trihydroxyurs-12-ene
part of metabolic class: Triterpenoid

11007
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11007
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11007
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11007
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11007
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11007
common name: guaiol
part of metabolic class: Sesquiterpenoid

11009
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11009
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11009
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11009
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11009
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11009
common name: Hinesol
part of metabolic class: Sesquiterpenoid

11011
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11011
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11011
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11011
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11011
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11011
common name: γ-eudesmol
part of metabolic class: Sesquiterpenoid

11013
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11013
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11013
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11013
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11013
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11013
common name: 3α,16β-dihydroxyurs-12-ene
part of metabolic class: Triterpenoid

11016
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11016
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11016
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11016
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11016
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11016
common name: 3α,16β-dihydroxyolean-12-ene
part of metabolic class: Triterpenoid

11020
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11020
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11020
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11020
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11020
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11020
common name: 3β,16β- diacetoxyurs-9(11),12-diene
part of metabolic class: Triterpenoid

11022
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11022
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11022
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11022
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11022
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11022
common name: 3α,16β-diacetoxyurs-12-ene
part of metabolic class: Triterpenoid

11024
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11024
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11024
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11024
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11024
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11024
common name: 3α,16β-diacetoxyolean-12-ene
part of metabolic class: Triterpenoid

11026
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11026
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11026
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11026
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11026
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11026
common name: lupanine
smiles: O=C1CCCC2N1C[C@@H]3C[C@@H]2CN4CCCCC34
part of metabolic class: Quinolizidine+alkaloid

11030
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11030
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11030
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11030
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11030
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11030
common name: acosmine
part of metabolic class: Quinolizidine+alkaloid

11032
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11032
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11032
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11032
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11032
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11032
common name: acosminine
part of metabolic class: Quinolizidine+alkaloid

11034
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11034
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11034
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11034
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11034
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11034
common name: lupanacosmine
part of metabolic class: Quinolizidine+alkaloid

11036
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11036
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11036
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11036
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11036
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11036
common name: panacosmine
part of metabolic class: Alkaloids

11038
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11038
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11038
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11038
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11038
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11038
common name: dasycarpumine
smiles: C=CCC1C(CC34CC=C)CN4C2N1C3/C(CC2)=C/NC(C)=O
part of metabolic class: Alkaloids

11060
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11060
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11060
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11060
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11060
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11060
common name: 6-O-methyl caloverticillic acid methyl ester
part of metabolic class: Chromanone

11075
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11075
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11075
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11075
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11075
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11075
common name: 1α,8α-oxido-3β-acetoxy-2α-acylperoxy-1α,14α-dihydroxy-[3.3.110,2]-bicyclomeliac-7,19-olide
part of metabolic class: Triterpenoid

11085
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11085
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11085
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11085
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11085
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11085
common name: methyl 1α,2β,3α,6,8α,14β-hexahydroxy-[4.2.1(10,30).1(1,4)]-tricyclomeliac-7-oate
part of metabolic class: Triterpenoid

11089
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11089
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11089
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11089
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11089
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11089
common name: 2-hydroxy-4-methoxycinnamaldehyde
smiles: OC1=C(C=CC(OC)=C1)/C=C/C=O
part of metabolic class: Aromatic derivatives

11091
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11091
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11091
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11091
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11091
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11091
common name: 9,10-Dihydro-9-hydroxy-9-(benzyloxycarbonylmethyl)-10-oxophenanthrene
part of metabolic class: Aromatic derivatives

11093
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11093
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11093
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11093
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11093
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11093
common name: 3-acetoxy-8,14-dien-8,30-seco-khayalactone
part of metabolic class: Triterpenoid

11095
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11095
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11095
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11095
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11095
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11095
common name: 9,10-Dihydro-9-hydroxy-9-(tert-butoxycarbonylmethyl)-10-oxophenanthrene
part of metabolic class: Aromatic derivatives

11099
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11099
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11099
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11099
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11099
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11099
common name: 9,10-Dihydro-9-hydroxy-9-(ethoxycarbonylmethyl)-10-oxophenanthrene
part of metabolic class: Aromatic derivatives

11112
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11112
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11112
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11112
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11112
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11112
common name: Siderin
smiles: O=C2C=C(C1=C(C=C(C=C1O2)OC)C)OC
part of metabolic class: Coumarin

11117
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11117
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11117
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11117
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11117
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11117
common name: 9,10-Dihydro-9-hydroxy-9-(n-butoxycarbonylmethyl)-10-oxophenanthrene
part of metabolic class: Aromatic derivatives

11122
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11122
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11122
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11122
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11122
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11122
common name: neoisoastilbin
part of metabolic class: Flavanol

11142
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11142
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11142
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11142
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11142
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11142
common name: Heptan-1-ol
smiles: CCCCCCCO

11154
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11154
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11154
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11154
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11154
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11154
common name: Hexan-3-ol
smiles: CCC(O)CCC

11159
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11159
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11159
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11159
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11159
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11159
common name: Acetal
smiles: CC(OCC)OCC

11161
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11161
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11161
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11161
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11161
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11161
common name: Heptanal
smiles: CCCCCCC=O

11163
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11163
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11163
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11163
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11163
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11163
common name: Hexanal
smiles: CCCCCC=O

11165
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11165
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11165
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11165
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11165
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11165
common name: Linalool
smiles: C/C(C)=C/CCC(O)(C)C=C
part of metabolic class: Monoterpenoid

11167
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11167
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11167
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11167
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11167
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11167
common name: Neral, (Z)-citral
smiles: C/C(C)=C/CC/C(C)=C\C=O
part of metabolic class: Monoterpenoid

11169
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11169
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11169
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11169
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11169
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11169
common name: Nonanal
smiles: CCCCCCCCC=O

11171
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11171
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11171
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11171
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11171
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11171
common name: Octanal
smiles: CCCCCCCC=O

11173
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11173
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11173
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11173
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11173
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11173
common name: Trans-Hex-2-enal
smiles: CCC/C=C/C=O

11175
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11175
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11175
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11175
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11175
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11175
common name: Geranial
smiles: C/C(C)=C/CC/C(C)=C/C=O
part of metabolic class: Monoterpenoid

11179
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11179
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11179
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11179
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11179
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11179
common name: ethyl acetate
smiles: CC(OCC)=O

11181
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11181
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11181
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11181
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11181
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11181
common name: Campestenone
part of metabolic class: Steroids

11183
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11183
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11183
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11183
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11183
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11183
common name: Acetato de geranila
smiles: C/C(C)=C/CC/C(C)=C/COC(C)=O
part of metabolic class: Sesquiterpenoid

11185
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11185
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11185
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11185
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11185
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11185
common name: Linalyl acetate
smiles: CC(OC(C=C)(C)CC/C=C(C)/C)=O
part of metabolic class: Sesquiterpenoid

11204
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11204
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11204
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11204
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11204
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11204
common name: β-Caryophyllene epoxide
part of metabolic class: Sesquiterpenoid

11208
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11208
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11208
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11208
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11208
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11208
common name: Humulene epoxide
smiles: C[C@@]12[C@H](O1)CC(C)(C)/C=C\C/C(=C/CC2)/C
part of metabolic class: Sesquiterpenoid

11210
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11210
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11210
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11210
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11210
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11210
common name: N-methyl-4-hydroxyproline
smiles: C(=O)(O)[C@@H]1C[C@H](CN1C)O
part of metabolic class: Aminoacid

11213
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11213
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11213
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11213
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11213
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11213
common name: Spathulenol
part of metabolic class: Sesquiterpenoid

11266
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11266
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11266
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11266
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11266
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11266
common name: 2-(14'-hydroxy-14',15'-dimethylhexadecanyl)-4-quinolone
part of metabolic class: Alkaloids

11270
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11270
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11270
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11270
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11270
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11270
common name: 2-(12'-hydroxy-12'-methyltridecanyl)-3-methoxy-4-quinolone
part of metabolic class: Alkaloids

11272
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11272
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11272
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11272
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11272
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11272
common name: 2-(12'-hydroxy-12'-methyltridecanyl)-4-quinolone
smiles: O=C2c1ccccc1NC(CCCCCCCCCCCC(C)(O)C)=C2
part of metabolic class: Alkaloids

11274
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11274
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11274
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11274
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11274
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11274
common name: 6-methoxydictyolomide A
smiles: O=C2c1cc(OC)ccc1N3C(CC[C@H](CC/C=C\CC)C3)=C2
part of metabolic class: Alkaloids

11276
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11276
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11276
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11276
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11276
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11276
part of metabolic class: Aminoacids and peptides

11295
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11295
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11295
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11295
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11295
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11295
common name: γ-Muurolene
part of metabolic class: Sesquiterpenoid

11298
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11298
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11298
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11298
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11298
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11298
common name: δ-Elemene
part of metabolic class: Sesquiterpenoid

11302
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11302
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11302
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11302
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11302
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11302
common name: 24-α-7-oxositosterol
part of metabolic class: Triterpenoid

11316
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11316
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11316
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11316
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11316
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11316
common name: 21α,25-dimethylmelianodiol
part of metabolic class: Triterpenoid

11323
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11323
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11323
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11323
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11323
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11323
common name: campestrine-I
part of metabolic class: Triterpenoid

11328
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11328
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11328
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11328
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11328
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11328
common name: Angelicin
smiles: O=C(C=C3)OC1=C3C=CC2=C1C=CO2
part of metabolic class: Coumarin

11368
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11368
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11368
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11368
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11368
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11368
common name: β-Citronelol
smiles: C/C(C)=C/CCC(C)CCO
part of metabolic class: Sesquiterpenoid

11380
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11380
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11380
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11380
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11380
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11380
common name: tephrospirolactone
part of metabolic class: Chromene

11385
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11385
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11385
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11385
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11385
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11385
common name: tephrospiroketone I
part of metabolic class: Chromene

11390
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11390
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11390
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11390
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11390
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11390
common name: tephrospiroketone II
part of metabolic class: Chromene

11395
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11395
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11395
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11395
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11395
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11395
common name: deguelin
part of metabolic class: Chromene

11400
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11400
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11400
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11400
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11400
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11400
common name: Rotenone
part of metabolic class: Chromene

11405
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11405
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11405
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11405
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11405
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11405
common name: scillascillin
part of metabolic class: Aromatic derivatives

11410
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11410
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11410
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11410
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11410
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11410
common name: sesamin
part of metabolic class: Lignoids

11417
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11417
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11417
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11417
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11417
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11417
common name: γ-Elemene
part of metabolic class: Sesquiterpenoid

11422
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11422
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11422
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11422
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11422
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11422
common name: (+)-methylpiperitol; (+)-Kobusin
part of metabolic class: Lignoids

11427
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11427
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11427
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11427
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11427
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11427
common name: (+)-piperitol-γ,γ-dimethylallylether
part of metabolic class: Lignoids

11432
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11432
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11432
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11432
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11432
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11432
common name: (+)-asarinin
part of metabolic class: Lignoids

11437
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11437
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11437
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11437
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11437
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11437
common name: (+)-epieudesmin
part of metabolic class: Lignoids

11442
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11442
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11442
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11442
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11442
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11442
common name: (+)-methylxanthoxylol
part of metabolic class: Lignoids

11447
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11447
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11447
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11447
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11447
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11447
common name: (+)-xanthoxylol-γ,γ-dimethylallylether
part of metabolic class: Lignoids

11452
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11452
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11452
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11452
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11452
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11452
common name: 3-(1-1-dimethylallyl)-lomatin
part of metabolic class: Coumarin

11460
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11460
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11460
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11460
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11460
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11460
common name: Melianodiol
part of metabolic class: Triterpenoid

11463
type: Compound
has descriptors: 11463
is identified by: 11463
common name: 1b,6a-dihydroxy-4-(15)-eudesmene
part of metabolic class: Sesquiterpenoid

11466
type: Compound
has descriptors: 11466
is identified by: 11466
common name: Oplopanone
part of metabolic class: Sesquiterpenoid

11469
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11469
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11469
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11469
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11469
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11469
common name: germacrene D
smiles: C(C)(C)[C@@H]1CC/C(=C\CCC(=C)/C=C/1)/C
part of metabolic class: Sesquiterpenoid

11472
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11472
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11472
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11472
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11472
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11472
common name: Isobauerenol
part of metabolic class: Triterpenoid

11475
type: Compound
has descriptors: 11475
is identified by: 11475
common name: Isomultiflorenol
part of metabolic class: Triterpenoid

11487
type: Compound
has descriptors: 11487
is identified by: 11487
common name: 7-O-Acetylhaplophyllidine
part of metabolic class: Quinoline+alkaloid

11492
type: Compound
has descriptors: 11492
is identified by: 11492
common name: dutadrupine
part of metabolic class: Quinoline+alkaloid

11496
type: Compound
has descriptors: 11496
is identified by: 11496
common name: isodutadrupine
part of metabolic class: Alkaloids

11500
type: Compound
has descriptors: 11500
is identified by: 11500
common name: 7-methoxy-8-(3,3-dimethylallyl)-dictamine
smiles: C/C(C)=C/CC1=C(OC)C=CC2=C1N=C(OC=C3)C3=C2OC
part of metabolic class: Quinoline+alkaloid

11516
type: Compound
has descriptors: 11516
is identified by: 11516
common name: kokusagine
smiles: COC1=C2C(OC=C2)=NC3=C1C=CC4=C3OCO4
part of metabolic class: Quinoline+alkaloid

11519
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11519
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11519
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11519
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11519
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11519
common name: folinine
smiles: O=C(C=C2OC)N(C)C1=C2C=CC=C1OC
part of metabolic class: Alkaloids

11523
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11523
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11523
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11523
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11523
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11523
common name: 24-methylcycloartanol
part of metabolic class: Triterpenoid

11528
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11528
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11528
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11528
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11528
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11528
common name: haplophyllidine
part of metabolic class: Quinoline+alkaloid

11534
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11534
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11534
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11534
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11534
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11534
common name: 5α,6β,8α-trihydroxy-28-norisotoonafolin
part of metabolic class: Triterpenoid

11538
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11538
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11538
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11538
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11538
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11538
common name: 5α,6β,8α,12α-tetrahydroxy-28-norisotoonafolin
part of metabolic class: Triterpenoid

11540
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11540
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11540
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11540
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11540
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11540
common name: toonafolin
part of metabolic class: Triterpenoid

11543
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11543
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11543
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11543
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11543
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11543
common name: 3,5,7,8,3',4'-hexamethoxyflavone
part of metabolic class: Flavonol

11552
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11552
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11552
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11552
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11552
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11552
common name: 5-hydroxy-3,7,8,3',4'-pentamethoxyflavone
part of metabolic class: Flavonol

11554
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11554
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11554
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11554
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11554
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11554
common name: 5,7,3',4',5'-pentamethoxyflavone
part of metabolic class: Flavonol

11562
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11562
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11562
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11562
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11562
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11562
common name: 11-hydroxy-rotenone
part of metabolic class: Chromene

11564
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11564
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11564
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11564
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11564
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11564
common name: 11,12a-dihydroxy-rotenone
part of metabolic class: Chromene

11566
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11566
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11566
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11566
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11566
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11566
common name: 11,89-dihydroxy-rotenone
part of metabolic class: Chromene

11568
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11568
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11568
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11568
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11568
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11568
common name: 6a,12a-dehydro-rotenone
part of metabolic class: Chromene

11574
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11574
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11574
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11574
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11574
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11574
common name: 6-deacetylnimbin
part of metabolic class: Triterpenoid

11623
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11623
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11623
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11623
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11623
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11623
common name: Tephrosin; Tephorosin

11625
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11625
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11625
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11625
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11625
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11625
common name: α-toxicarol
part of metabolic class: Chromane

11627
type: Compound
has descriptors: 11627
is identified by: 11627
common name: 12a-hydroxy-α-toxicarol
part of metabolic class: Chromane

11629
type: Compound
has descriptors: 11629
is identified by: 11629
common name: β-toxicarol
part of metabolic class: Chromane

11631
type: Compound
has descriptors: 11631
is identified by: 11631
common name: 6a,12a-dehydro-deguelin
part of metabolic class: Chromene

11634
type: Compound
has descriptors: 11634
is identified by: 11634
common name: 6a,12a-dehydro-α-toxicarol
part of metabolic class: Chromane

11636
type: Compound
has descriptors: 11636
is identified by: 11636
common name: 6-hydroxy-6a,12a-dehydrodeguelin
part of metabolic class: Chromene

11638
type: Compound
has descriptors: 11638
is identified by: 11638
common name: 6a,12a-dehydro-β-toxicarol
part of metabolic class: Chromane

11641
type: Compound
has descriptors: 11641
is identified by: 11641
common name: 7-hydroxy-3- (11-dimethylallyl)-8-methoxycoumarin
smiles: O=C(C(C(C)(C)C=C)=C2)OC1=C2C=CC(O)=C1OC
part of metabolic class: Coumarin

11644
type: Compound
has descriptors: 11644
is identified by: 11644
common name: 9,11-dehydro-12α-acetoxyhortiolide A
part of metabolic class: Triterpenoid

11646
type: Compound
has descriptors: 11646
is identified by: 11646
common name: hortiolide C
part of metabolic class: Triterpenoid

11648
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11648
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11648
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11648
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11648
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11648
common name: 11α-acetoxy-15-deoxy-6-hydroxyhortiolide C
part of metabolic class: Triterpenoid

11650
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11650
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11650
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11650
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11650
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11650
common name: hortiolide D
part of metabolic class: Triterpenoid

11652
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11652
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11652
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11652
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11652
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11652
common name: hortiolide E
part of metabolic class: Triterpenoid

11654
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11654
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11654
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11654
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11654
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11654
common name: 12β-hydroxyhortiolide E
part of metabolic class: Triterpenoid

11656
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11656
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11656
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11656
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11656
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11656
common name: 9,11-dehydro- 2α-hydroxyhortiolide A
part of metabolic class: Triterpenoid

11658
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11658
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11658
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11658
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11658
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11658
common name: 6-hydroxyhortiolide C
part of metabolic class: Triterpenoid

11679
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11679
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11679
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11679
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11679
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11679
common name: Haplotusine
smiles: O=C(C=C2OC)N(OC)C1=C2C=CC=C1
part of metabolic class: Alkaloids

11693
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11693
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11693
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11693
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11693
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11693
common name: 3',4',5,5',7-pentamethoxyflavanone
part of metabolic class: Flavanone

11697
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11697
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11697
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11697
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11697
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11697
common name: 1,3,5-trihydroxy-2,8-bis(3-methylbut-2-enyl)-10-methyl-9-acridone
smiles: OC1=C(OC)C3=C(C(C2=C(C/C=C(C)\C)C=CC(O)=C2N3)=O)C(O)=C1C/C=C(C)/C
part of metabolic class: Acridine+alkaloid+or+acridone

11699
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11699
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11699
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11699
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11699
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11699
common name: citbrasine
part of metabolic class: Acridine+alkaloid+or+acridone

11701
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11701
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11701
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11701
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11701
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11701
common name: citrusinine-II
part of metabolic class: Acridine+alkaloid+or+acridone

11703
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11703
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11703
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11703
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11703
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11703
common name: citrusinine-I
part of metabolic class: Acridine+alkaloid+or+acridone

11705
type: Compound
has descriptors: 11705
is identified by: 11705
common name: 5 dihydroxyacronycine
part of metabolic class: Acridine+alkaloid+or+acridone

11707
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11707
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11707
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11707
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11707
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11707
common name: bis-5-hydroxyacronycine
part of metabolic class: Acridine+alkaloid+or+acridone

11709
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11709
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11709
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11709
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11709
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11709
common name: N-(2-{4-[(3,7-dimethyl-4-acethyl-octa-2,6-dien-1-yl)oxy]phenyl}ethyl)benzamide
smiles: O=C(C2=CC=CC=C2)NCCC1=CC=C(C=C1)OC/C=C(C(C/C=C(C)/C)C(C)=O)\C
part of metabolic class: Aromatic derivatives

11711
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11711
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11711
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11711
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11711
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11711
common name: β-Farnesene, trans-β-Farnesene
smiles: C(=C\CCC(=C)C=C)(/CCC=C(C)C)\C
part of metabolic class: Sesquiterpenoid

11713
type: Compound
has descriptors: 11713
is identified by: 11713
common name: acridone acronycine
part of metabolic class: Acridine+alkaloid+or+acridone

11715
type: Compound
has descriptors: 11715
is identified by: 11715
common name: glyfoline
part of metabolic class: Benzophenone+derivatives

11717
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11717
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11717
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11717
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11717
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11717
common name: atalaphyllinine
part of metabolic class: Acridine+alkaloid+or+acridone

11720
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11720
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11720
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11720
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11720
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11720
common name: des-N-methylnoracronycine
part of metabolic class: Acridine+alkaloid+or+acridone

11724
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11724
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11724
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11724
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11724
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11724
common name: 5-hydroxy-N-methylseverifoline
part of metabolic class: Acridine+alkaloid+or+acridone

11727
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11727
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11727
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11727
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11727
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11727
common name: ββ-rotenone
part of metabolic class: Chromene

11729
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11729
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11729
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11729
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11729
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11729
common name: 23-hydroxytoonacilide
part of metabolic class: Triterpenoid

11745
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11745
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11745
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11745
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11745
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11745
common name: (+)-methylpluviatilol
part of metabolic class: Lignoids

11747
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11747
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11747
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11747
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11747
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11747
common name: (+)-pluviatilol- γ,γ-dimethylallylether
part of metabolic class: Lignoids

11751
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11751
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11751
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11751
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11751
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11751
common name: γ-Himachalene
smiles: CC1(C)[C@@H]2[C@H](C(=CCC1)C)CCC(=C2)C
part of metabolic class: Sesquiterpenoid

11755
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11755
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11755
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11755
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11755
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11755
common name: germacrene A
smiles: C(=C)(C)[C@H]1CC/C(=C\CC/C(=C/C1)/C)/C
part of metabolic class: Sesquiterpenoid

11757
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11757
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11757
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11757
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11757
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11757
common name: cadina-1,4-diene
part of metabolic class: Sesquiterpenoid

11759
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11759
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11759
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11759
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11759
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11759
common name: hexadecanoic acid
smiles: C(CCCCCCCCCC)CCCCC(=O)O

11761
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11761
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11761
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11761
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11761
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11761
common name: ethyl hexadecanoate
smiles: C(CCCCCCCCCCCCC)CC(=O)OCC

11763
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11763
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11763
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11763
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11763
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11763
common name: β-caryophyllene, trans-caryophyllene
smiles: CC1(C)[C@H]2[C@H](C1)C(=C)CC/C=C(\CC2)/C
part of metabolic class: Sesquiterpenoid

11765
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11765
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11765
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11765
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11765
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11765
common name: β-Ionone
smiles: C(=C\C(=O)C)/C1=C(CCCC1(C)C)C

11767
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11767
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11767
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11767
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11767
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11767
common name: β-Bisabolene
smiles: C=C([C@@H]1CCC(C)=CC1)CC/C=C(C)\C
part of metabolic class: Sesquiterpenoid

11774
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11774
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11774
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11774
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11774
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11774
common name: fumiquinozoline F
part of metabolic class: Alkaloids

11781
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11781
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11781
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11781
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11781
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11781
common name: [6]-gingerol
smiles: C(CC(=O)C[C@H](CCCCC)O)c1cc(OC)c(cc1)O
part of metabolic class: Phenylpropanoids

11785
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11785
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11785
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11785
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11785
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11785
common name: [8]-gingerol
part of metabolic class: Phenylpropanoids

11788
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11788
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11788
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11788
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11788
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11788
common name: [10]-gingerol
part of metabolic class: Phenylpropanoids

11792
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11792
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11792
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11792
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11792
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11792
part of metabolic class: Aminoacids and peptides

11796
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11796
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11796
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11796
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11796
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11796
common name: 2α,3β-Dihydroxypregnan-16-one 2β,19-hemiketal
part of metabolic class: Steroids

11800
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11800
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11800
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11800
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11800
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11800
common name: 2α,3α-Diacetoxyandrostan-16-one 2β,19-hemiketal
part of metabolic class: Steroids

11804
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11804
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11804
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11804
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11804
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11804
common name: 2α,3α-Dihydroxyandrostan-16-one 2β,19-hemiketal
part of metabolic class: Steroids

11812
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11812
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11812
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11812
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11812
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11812
part of metabolic class: Aminoacids and peptides

11818
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11818
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11818
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11818
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11818
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11818
common name: 2β,3β,4β-Triacetoxypregnan-16-one
part of metabolic class: Steroids

11820
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11820
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11820
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11820
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11820
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11820
common name: 2β,3β,4β-Trihydroxypregnan-16-one
part of metabolic class: Steroids

11822
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11822
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11822
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11822
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11822
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11822
common name: 3β,19-Diacetoxypregnan-2,16-dione
part of metabolic class: Steroids

11826
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11826
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11826
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11826
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11826
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11826
common name: 2α,3β-Diacetoxypregnan-16-one 2β,19-hemiketal
part of metabolic class: Steroids

11828
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11828
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11828
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11828
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11828
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11828
common name: 2-(14'-hydroxy-14',15'-dimethylhexadecanyl)-3-methoxy-4-quinolone
part of metabolic class: Alkaloids

11830
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11830
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11830
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11830
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11830
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11830
common name: 2α,3α,4β-Trihydroxypregnan-16-one
part of metabolic class: Steroids

11832
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11832
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11832
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11832
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11832
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11832
common name: 2-n-nonyl-4-quinolone
smiles: O=C2c1ccccc1NC(CCCCCCCCC)=C2
part of metabolic class: Alkaloids

11834
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11834
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11834
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11834
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11834
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11834
common name: 1-methyl-2-n-nonyl-4-quinolone
smiles: CN2c1ccccc1C(C=C2CCCCCCCCC)=O
part of metabolic class: Quinoline+alkaloid

11839
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11839
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11839
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11839
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11839
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11839
common name: 21β,25-dimethylmelianodiol
part of metabolic class: Triterpenoid

11842
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11842
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11842
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11842
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11842
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11842
common name: 3,21-Di-epi-feroniellide B
part of metabolic class: Triterpenoid

11845
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11845
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11845
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11845
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11845
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11845
common name: (21S,23S)-Epoxy-21α-methoxy-7α,24S,25-trihydroxy- 4α,4β,8β,10β-tetramethyl-25-dimethyl-14,18-cyclo-5,α13 α,- 14 α,17α-cholestan-3β-N-methylanthranilic acid ester
part of metabolic class: Triterpenoid

11848
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11848
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11848
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11848
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11848
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11848
common name: (21,23S)-Epoxy-7α,21,24S,25-tetrahydroxy-4α,4β,8β,10β- tetramethyl-25-dimethyl-14,18-cyclo-5α,13α,14α,17rcholestan-3β-N-methylanthranilic acid ester
part of metabolic class: Triterpenoid

11851
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11851
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11851
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11851
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11851
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11851
common name: melianone
part of metabolic class: Triterpenoid

11854
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11854
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11854
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11854
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11854
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11854
common name: 3α-hydroxytirucall-8,24-dien-21-oic
part of metabolic class: Triterpenoid

11857
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11857
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11857
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11857
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11857
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11857
common name: 3,4-Dihydro-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol
part of metabolic class: Chromane

11862
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11862
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11862
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11862
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11862
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11862
common name: (-)-Grandisin
part of metabolic class: Lignoids

11868
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11868
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11868
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11868
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11868
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11868
common name: (3-(2-(4-hydroxyphenyl)-2-oxoethyl)-5,6-dihydropyridin- 2(1H)-one)
smiles: OC1=CC=C(C(CC2=CCCNC2=O)=O)C=C1
part of metabolic class: Aminoacids and peptides

11875
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11875
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11875
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11875
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11875
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11875
common name: fraxinellone
smiles: C[C@]12[C@@H](OC(=O)C1=C(C)CCC2)c1ccoc1
part of metabolic class: Triterpenoid

11880
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11880
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11880
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11880
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11880
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11880
common name: fraxinellonone
part of metabolic class: Triterpenoid

11883
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11883
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11883
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11883
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11883
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11883
common name: epoxy-fraxinellone
part of metabolic class: Triterpenoid

11910
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11910
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11910
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11910
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11910
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11910
common name: β-bourbonene
part of metabolic class: Sesquiterpenoid

11914
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11914
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11914
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11914
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11914
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11914
common name: β-cubebene
part of metabolic class: Sesquiterpenoid

11917
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11917
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11917
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11917
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11917
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11917
common name: β-elemene
part of metabolic class: Sesquiterpenoid

11920
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/11920
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/11920
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/11920
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/11920
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/11920
common name: β-gurjunene
part of metabolic class: Sesquiterpenoid

12310
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12310
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12310
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12310
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12310
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12310
common name: Alloaromadendrene
part of metabolic class: Sesquiterpenoid

12312
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12312
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12312
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12312
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12312
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12312
common name: Bicyclogermacrene
smiles: CC1(C)[C@H]2[C@@H]1/C=C(/C)\CC/C=C(\CC2)/C
part of metabolic class: Sesquiterpenoid

12314
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12314
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12314
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12314
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12314
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12314
common name: α-Bisabolene
smiles: C/C(C)=C/C/C=C(C1CCC(C)=CC1)/C
part of metabolic class: Sesquiterpenoid

12316
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12316
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12316
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12316
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12316
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12316
common name: γ-Bisabolene
smiles: CC1=CC/C(CC1)=C(C)/CC/C=C(C)/C
part of metabolic class: Sesquiterpenoid

12318
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12318
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12318
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12318
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12318
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12318
common name: 7-epi-α-Selinene
part of metabolic class: Sesquiterpenoid

12517
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12517
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12517
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12517
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12517
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12517
common name: 2α,3α,4β-Triacetoxypregnan-16-one
part of metabolic class: Terpenes

12519
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12519
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12519
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12519
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12519
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12519
common name: 2β,3β-Dihydroxypregnan-16-one
part of metabolic class: Terpenes

12521
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12521
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12521
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12521
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12521
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12521
common name: 2β,3β-Diacetoxypregnan-16-one
part of metabolic class: Terpenes

12553
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12553
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12553
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12553
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12553
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12553
common name: 21,24,25,26,27-pentanor-15,22-oxo-7α,23-diacetate-apotirucalla(eupha)-1-en-3-one
part of metabolic class: Triterpenoid

12555
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12555
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12555
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12555
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12555
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12555
common name: 21,24,25,26,27-pentanor-15,22-oxo-7α,23-dihydroxy-apotirucalla(eupha)-1-en-3-one
part of metabolic class: Triterpenoid

12559
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12559
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12559
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12559
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12559
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12559
common name: Methyl 1α-acetoxy-3β,6,8α-trihydroxy-2α-methoxy-2β,14β-epoxy-[4.2.110,30.11,4]-tricyclomeliac-7-oate
part of metabolic class: Triterpenoid

12563
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12563
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12563
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12563
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12563
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12563
common name: Methyl 1α -acetoxy-6,8α,14β,30β-tetrahydroxy-3-oxo [3.3.1 10,2.11,4]. tricyclomeliac-7-oate.
part of metabolic class: Triterpenoid

12598
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12598
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12598
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12598
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12598
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12598
common name: 3α-Hydroxytirucalla-7,24-dien-21-oic acid
part of metabolic class: Triterpenoid

12606
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12606
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12606
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12606
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12606
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12606
common name: 3-oxotirucalla-8,24-dien-21-oic acid
part of metabolic class: Triterpenoid

12609
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12609
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12609
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12609
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12609
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12609
common name: 3α,20(S)-dihydroxydammar-24-ene
part of metabolic class: Triterpenoid

12617
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12617
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12617
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12617
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12617
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12617
common name: Virolanol; 2-hidroxy-1-(2-hidroxy-4-methoxyphenyl)-3-(3,4-methylenedioxyphenyl)-propane
smiles: C(C(Cc1c(O)cc(cc1)OC)O)c1cc2c(cc1)OCO2
part of metabolic class: Phenylpropanoids

12622
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12622
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12622
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12622
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12622
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12622
common name: 5-Hydroxy-7,2',4'-trimethoxyisoflavone
part of metabolic class: Isoflavonoid

12626
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12626
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12626
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12626
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12626
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12626
common name: Biochanin A; 5,7-dihydroxy-4-methoxyisoflavone
smiles: O=C2c1c(O)cc(O)cc1OC=C2c3ccc(OC)cc3
part of metabolic class: Isoflavonoid

12628
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12628
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12628
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12628
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12628
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12628
common name: 5,7,2'-Trihydroxy-4'-methoxyisoflavone
smiles: O=C2C(c3ccc(OC)cc3O)=COc1cc(O)cc(O)c12
part of metabolic class: Isoflavonoid

12630
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12630
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12630
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12630
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12630
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12630
common name: 5,7-Dihydroxy-2',4'-dimethoxyisoflavone
smiles: O=C2C(c3ccc(OC)cc3OC)=COc1cc(O)cc(O)c12
part of metabolic class: Isoflavonoid

12690
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12690
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12690
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12690
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12690
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12690
common name: β-Sitosterol benzoate
part of metabolic class: Steroids

12695
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12695
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12695
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12695
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12695
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12695
common name: 5-hydroxyflavone
smiles: O=C2C1=C(O)C=CC=C1OC(C3=CC=CC=C3)=C2
part of metabolic class: Flavone

12698
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12698
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12698
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12698
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12698
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12698
part of metabolic class: Flavone

12700
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12700
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12700
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12700
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12700
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12700
part of metabolic class: Flavone

12703
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12703
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12703
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12703
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12703
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12703
part of metabolic class: Flavone

12705
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12705
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12705
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12705
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12705
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12705
part of metabolic class: Flavone

12707
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12707
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12707
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12707
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12707
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12707
part of metabolic class: Flavone

12725
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12725
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12725
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12725
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12725
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12725
common name: 3β-tiglyl-24-methyl-cicloartenol
part of metabolic class: Triterpenoid

12753
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12753
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12753
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12753
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12753
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12753
common name: Flindersine
smiles: O=C1C3=C(OC(C)(C)C=C3)C2=C(C=CC=C2)N1
part of metabolic class: Quinoline+alkaloid

12762
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12762
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12762
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12762
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12762
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12762
common name: 10-Methoxydihydrocorynantheol
part of metabolic class: Indole+alkaloid

12764
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12764
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12764
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12764
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12764
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12764
common name: Aricine
part of metabolic class: Indole+alkaloid

12766
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12766
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12766
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12766
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12766
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12766
common name: (-)-Isootobaphenol; (2R,3S,4S)-4-guaiacyl-2,3-dimethyl-6,7-methylenedioxytetralin
part of metabolic class: Lignoids

12768
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12768
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12768
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12768
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12768
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12768
common name: (-)-Galcatin
part of metabolic class: Lignoids

12770
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12770
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12770
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12770
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12770
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12770
common name: Methyl 6α,7β-diacetoxy-12,16-dihydro-12,14-dihydroxy-16-oxovinhaticoate
part of metabolic class: Diterpenoid

12772
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12772
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12772
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12772
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12772
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12772
common name: 6α,7β-Dihydroxyvouacapan-17β-oic acid
part of metabolic class: Diterpenoid

12774
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12774
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12774
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12774
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12774
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12774
common name: 6α,7β-Diacetoxyvouacapan-14β-al
part of metabolic class: Diterpenoid

12778
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12778
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12778
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12778
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12778
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12778
common name: 6α,7β-Diacetoxyvouacapane
part of metabolic class: Diterpenoid

12782
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12782
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12782
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12782
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12782
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12782
common name: (+)-12-Hydroxy-N-acetylaspidospermatidine, limatinine
smiles: O=C(N2C3C(C4/C(C(CCN4CC5)C3)=C/C)5c1cccc(O)c12)C
part of metabolic class: Alkaloids

12796
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12796
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12796
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12796
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12796
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12796
common name: 3',4',5,7,8-pentamethoxyflavone
part of metabolic class: Flavone

12800
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12800
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12800
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12800
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12800
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12800
common name: 3',4'-methylenedioxy-5,6,7- trimethoxyflavone
part of metabolic class: Flavone

12803
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12803
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12803
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12803
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12803
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12803
common name: 5-Hydroxy-3',4'-methylenedioxy-6,7-dimethoxyflavone
part of metabolic class: Flavone

12818
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12818
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12818
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12818
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12818
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12818
common name: 3-oxo-skimmiarepin
part of metabolic class: Triterpenoid

12825
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12825
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12825
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12825
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12825
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12825
common name: (+)-piperitol
part of metabolic class: Lignoids

12827
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12827
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12827
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12827
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12827
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12827
common name: y,y-dimethylallyletherpiperitol; [2,3], (+)-piperitol-y,y-dimethylallylether
part of metabolic class: Lignoids

12831
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12831
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12831
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12831
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12831
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12831
common name: 4',5,7,8-tetramethoxyflavone
part of metabolic class: Flavone

12837
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12837
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12837
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12837
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12837
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12837
common name: 7β-Acetoxyvouacapane
part of metabolic class: Diterpenoid

12840
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12840
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12840
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12840
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12840
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12840
common name: 3',4'-methylenedioxy-5,5',6,7-tetramethoxyflavone
part of metabolic class: Flavone

12842
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12842
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12842
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12842
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12842
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12842
common name: 3',4'-methylenedioxy-6,5-(2'',2''-dimethylpyran)-7-methoxyflavone
part of metabolic class: Flavone

12844
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12844
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12844
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12844
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12844
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12844
common name: 3',4',8-trimethoxy-5-hydroxy-6,7-(2'',2''-dimethylpyran)-flavone
part of metabolic class: Flavone

12846
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12846
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12846
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12846
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12846
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12846
part of metabolic class: Flavone

12848
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12848
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12848
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12848
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12848
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12848
part of metabolic class: Flavone

12850
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12850
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12850
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12850
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12850
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12850
common name: 3',4'-methylenedioxy-5,7,8-trimethoxyflavone
part of metabolic class: Flavone

12856
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12856
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12856
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12856
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12856
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12856
common name: (E,E,Z)-N-(2-methylpropyl)-2,4,8-tetradecatrienamide
smiles: C(=O)(/C=C/C=C/CC/C=C\CCCCC)NCC(C)C
part of metabolic class: Alkaloids

12858
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12858
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12858
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12858
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12858
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12858
common name: (E,E)-N-(2-methylpropyl)- 2,4-tetradecadienamide
smiles: C(=O)(/C=C/C=C/CCCCCCCCC)NCC(C)C
part of metabolic class: Alkaloids

12863
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12863
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12863
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12863
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12863
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12863
common name: 2-n-Propylquinoline
smiles: C(CC)c1nc2c(cc1)cccc2
part of metabolic class: Quinoline+alkaloid

12867
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12867
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12867
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12867
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12867
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12867
common name: 2-n-Pentylquinoline
smiles: C(CCCC)c1nc2c(cc1)cccc2
part of metabolic class: Quinoline+alkaloid

12869
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12869
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12869
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12869
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12869
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12869
common name: 2-(1'-pentenyl)-Quinoline
smiles: C(=C\CCC)/c1nc2c(cc1)cccc2
part of metabolic class: Quinoline+alkaloid

12871
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12871
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12871
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12871
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12871
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12871
common name: 2-(3',4'-methylenedioxyphenylethyl)-Quinoline
smiles: C(Cc1cc2c(cc1)OCO2)c1nc2c(cc1)cccc2
part of metabolic class: Quinoline+alkaloid

12875
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12875
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12875
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12875
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12875
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12875
common name: methyl 11β-acetoxy- 6-hydroxy-12α-(2-methylpropionyloxy)-3,7-dioxo- 1,5,14,20,22-meliacapentaen-29-oate
part of metabolic class: Triterpenoid

12879
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12879
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12879
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12879
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12879
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12879
common name: methyl 11β-acetoxy-6,23-dihydroxy-12α -(2-methylpropionyloxy)-3,7,21-trioxo-1,5,14,20-meliacatetraen-29-oate
part of metabolic class: Triterpenoid

12883
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12883
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12883
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12883
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12883
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12883
common name: bourjotinolone A
part of metabolic class: Triterpenoid

12887
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12887
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12887
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12887
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12887
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12887
common name: melianodiol
part of metabolic class: Triterpenoid

12890
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12890
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12890
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12890
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12890
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12890
common name: 2',4'-Dihydroxy-4,6'-dimethoxydihydrochalcone
part of metabolic class: Chalcones

12895
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12895
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12895
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12895
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12895
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12895
common name: 2,8-Dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-6-chromanol; δ-tocotrienol
smiles: OC1=CC2=C(OC(CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/C)(C)CC2)C(C)=C1
part of metabolic class: Chromane

12932
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12932
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12932
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12932
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12932
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12932
common name: Calamenene
smiles: [C@H]1(CC[C@@H](c2c1cc(cc2)C)C)C(C)C
part of metabolic class: Sesquiterpenoid

12936
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12936
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12936
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12936
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12936
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12936
common name: 3β-O-β-D-glucopyranosylcycloeucalenol
part of metabolic class: Triterpenoid

12938
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12938
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12938
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12938
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12938
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12938
common name: 3β-O-(2',3',4',6'-tetra-O-acetyl-β-D-glucopyranosyl)cycloeucalenol
part of metabolic class: Triterpenoid

12940
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12940
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12940
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12940
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12940
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12940
common name: 1α-Methoxy-1,2-dihydrogedunin
part of metabolic class: Triterpenoid

12942
type: Compound
has descriptors: 12942
is identified by: 12942
common name: Isoimperatorin
smiles: C/C(C)=C/COc2c1ccoc1cc(O3)c2C=CC3=O
part of metabolic class: Triterpenoid
part of metabolic class: Coumarin

12945
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12945
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12945
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12945
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12945
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12945
common name: Azadiradione
part of metabolic class: Triterpenoid

12954
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12954
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12954
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12954
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12954
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12954
common name: 3-methoxyangelicin
smiles: O=C3Oc1c(C=C3OC)ccc2occc12
part of metabolic class: Coumarin

12966
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12966
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12966
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12966
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12966
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12966
common name: Cuspanine; 1-hydroxy-2,3,5,6-tetramethoxy-9-acridone
part of metabolic class: Acridine+alkaloid+or+acridone

12970
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12970
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12970
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12970
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12970
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12970
common name: Cusculine; 1,2,3,5,6-pentamethoxy-9-acridone
part of metabolic class: Acridine+alkaloid+or+acridone

12976
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12976
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12976
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12976
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12976
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12976
common name: 3,6-dimethoxyangelicin
smiles: O=C3Oc1c(C=C3OC)cc(OC)c2occc12
part of metabolic class: Coumarin

12978
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12978
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12978
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12978
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12978
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12978
common name: Meranzin hydrate
part of metabolic class: Coumarin

12982
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12982
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12982
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12982
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12982
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12982
common name: Sphondin
smiles: COc1cc(C=CC(O3)=O)c3c2ccoc12
part of metabolic class: Coumarin

12991
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12991
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12991
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12991
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12991
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12991
common name: (E)-Dimethylrhoifolinate
smiles: C(=C\C(=O)OC)/c1c(OC)c2c(nc1C(=O)OC)occ2
part of metabolic class: Quinoline+alkaloid

12994
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12994
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12994
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12994
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12994
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12994
common name: 5'-Hydroxyauraptene
smiles: C/C(C)=C/C(O)C/C(C)=C/COc1ccc(C=CC(O2)=O)c2c1
part of metabolic class: Coumarin

12996
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12996
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12996
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12996
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12996
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12996
common name: Haplopine
smiles: O(C)c1c2c(c(OC)c3c(n2)occ3)ccc1O
part of metabolic class: Quinoline+alkaloid

12998
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/12998
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/12998
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/12998
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/12998
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/12998
common name: Phellopterin
smiles: C/C(C)=C/COc2c1occc1c(OC)c(C=C3)c2OC3=O
part of metabolic class: Coumarin

13004
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13004
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13004
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13004
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13004
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13004
common name: Imperatorin
smiles: C/C(C)=C/COc2c1occc1cc(C=C3)c2OC3=O
part of metabolic class: Coumarin

13037
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13037
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13037
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13037
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13037
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13037
common name: Isofraxidin
smiles: COC(C(O)=C(C=C1C=C2)OC)=C1OC2=O
part of metabolic class: Coumarin

13046
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13046
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13046
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13046
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13046
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13046
common name: 28-O-β-D-glucopyranosyl ester of 29-hydroxyplatanic acid
part of metabolic class: Triterpenoid

13053
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13053
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13053
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13053
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13053
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13053
common name: 3',4',5',5,6,7,-Hexamethoxyflavanone
part of metabolic class: Flavanone

13055
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13055
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13055
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13055
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13055
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13055
common name: aspidospermatine
smiles: O=C(N2C3C(C4/C(C(CCN4CC5)C3)=C/C)5c1cccc(O)c12)CC
part of metabolic class: Alkaloids

13078
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13078
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13078
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13078
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13078
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13078
common name: Nerolidol
smiles: C(=C(\CCC=C(C)C)/C)\CC[C@](C=C)(C)O
part of metabolic class: Sesquiterpenoid

13082
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13082
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13082
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13082
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13082
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13082
common name: rel-(1'R,5'R)-2-(1'-Farnesyl-5'-hydroxy-2'-oxocyclohex-3'-en-1'-yl)-acetic acid methyl ester
smiles: C(C(=O)OC)[C@]1(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C(=O)C=C[C@@H](C1)O

13084
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13084
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13084
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13084
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13084
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13084
common name: Rel-(1'R,5'R)-2-(1'-Farnesyl-5'-acetoxy-2'-oxocyclohex-3'-en-1'-yl)-acetic acid methyl ester

13086
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13086
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13086
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13086
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13086
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13086
common name: Rel-(1'R,4'S,5'R)-2-(1'-Farnesyl)-4,5-dihydroxy-2-oxocyclohexan-1-yl)-acetic acid δ-lactone

13088
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13088
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13088
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13088
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13088
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13088
common name: Rel-(1'R,5'R)-2-(1'-Farnesyl-5'-hydroxy-2'-oxocyclohex-3'-en-1'-yl)-acetic acid δ-lactone
smiles: C(/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C12CC(OC(=O)C1)C=CC2=O

13091
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13091
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13091
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13091
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13091
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13091
common name: Xanthoxylol
part of metabolic class: Lignoids

13094
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13094
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13094
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13094
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13094
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13094
common name: 12-deacetoxytoonacilin
part of metabolic class: Triterpenoid

13098
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13098
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13098
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13098
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13098
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13098
common name: Olivacine
smiles: Cc1c2c(c3c([nH]2)cccc3)cc2c1ccnc2C
part of metabolic class: Indole+alkaloid

13100
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13100
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13100
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13100
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13100
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13100
common name: Deacethylspathelin
part of metabolic class: Triterpenoid

13102
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13102
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13102
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13102
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13102
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13102
common name: Spathelin
part of metabolic class: Triterpenoid

13221
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13221
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13221
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13221
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13221
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13221
common name: 2,8-Dimethyl-2-(4,12-dimethyl-8-carboxyl-3,7,11-tridecatrienyl)-6-chromanol
smiles: Cc1c2c(CCC(O2)(CC/C=C(/CC/C=C(/CCC=C(C)C)\C(=O)O)\C)C)cc(c1)O
part of metabolic class: Chromane

13225
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13225
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13225
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13225
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13225
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13225
common name: 2,6-Nonadienoic acid, 9-(3,4-dihydro-6-hydroxy-2,8-dimethyl-2H-1-benzopyran-2-yl)-6-methyl-2-(4-methyl-3-pentenyl)-, methyl ester, (Z,E)-
smiles: Cc1c2c(CCC(O2)(CC/C=C(/CC/C=C(/CCC=C(C)C)\C(=O)OC)\C)C)cc(c1)O
part of metabolic class: Chromane

13227
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13227
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13227
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13227
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13227
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13227
common name: 2,6-Nonadienoic acid, 9-[6-(acetyloxy)-3,4-dihydro-2,8-dimethyl-2H-1-benzopyran-2-yl]-6-methyl-2-(4-methyl-3-pentenyl)-, (Z,E)-
smiles: Cc1c2c(cc(c1)OC(=O)C)CCC(O2)(CC/C=C(/CC/C=C(/CCC=C(C)C)\C(=O)O)\C)C
part of metabolic class: Chromane

13229
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13229
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13229
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13229
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13229
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13229
common name: 2(3H)-Benzofuranone, 5-(acetyloxy)-7-(4,8,12,16-tetramethyl-3,7,11,15-heptadecatetraenyl)-, (E,E,E)-
part of metabolic class: Chromane

13231
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13231
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13231
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13231
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13231
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13231
common name: 2,8-Dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl-5-0-[2,8-dimethyI-2-(4,8,12-trimethyI-3,7,11-tridecatrienyl)-6-Chromanyl])-6-chromanol
smiles: C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC2(C)Oc1c(C)cc(O)c(Oc3cc(C)c(OC(CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/C)(C)CC4)c4c3)c1CC2
part of metabolic class: Chromane

13233
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13233
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13233
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13233
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13233
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13233
common name: 2H-1-Benzopyran-6-ol, 5-[[3,4-dihydro-2,8-dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-yl]oxy]-3,4-dihydro-2,8-dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-, [R-[R*,R*-(all-E)]]-
part of metabolic class: Chromane

13235
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13235
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13235
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13235
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13235
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13235
common name: 2H-1-Benzopyran-6-ol, 5-[[3,4-dihydro-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl]oxy]-3,4-dihydro-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-
part of metabolic class: Chromane

13237
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13237
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13237
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13237
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13237
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13237
common name: 5-Hydroxy-7-(3,7,11,15-tetramethyl-2,6,10,11-hexadecatetraenyl)-2(3H)-benzofuranone
smiles: C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)cc(C2)c1OC2=O
part of metabolic class: Benzofuranoid

13239
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13239
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13239
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13239
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13239
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13239
common name: 2(3H)-Benzofuranone, 5-hydroxy-7-(3,7,11,15-tetramethylhexadecyl)-
part of metabolic class: Benzofuranoid

13241
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13241
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13241
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13241
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13241
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13241
common name: 3-geranylgeranyl, 5-acetoxy-Benzofuranone
part of metabolic class: Benzofuranoid

13243
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13243
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13243
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13243
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13243
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13243
common name: (2R,3R,4S)-2,3-Dimethyl-4-(p-hydroxyphenyl-6-hydroxytetralin
part of metabolic class: Lignoids

13245
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13245
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13245
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13245
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13245
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13245
common name: 2-Naphthalenol, 8-[4-(acetyloxy)phenyl]-5,6,7,8-tetrahydro-6,7-dimethyl-, 2-acetate, (6R,7S,8S)-rel-
part of metabolic class: Lignoids

13247
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13247
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13247
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13247
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13247
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13247
common name: ethyl oleate
smiles: C(CCCCC/C=C\CCCCCCCC)CC(=O)OCC
part of metabolic class: Lipids

13281
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13281
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13281
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13281
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13281
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13281
common name: Myrsinoic acid A, 3-Geranyl-4-hydroxy-5-(3'',3''-dimethylallyl)benzoic acid
part of metabolic class: Aromatic+acid

13286
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13286
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13286
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13286
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13286
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13286
common name: Myrsinoic acid B, 5-carboxy-7-(3,3-dimethylallyl)-2-(l-hydroxy-1,5-dimethylhex-4-enyl)-2,3-dihydrobenzofuran
part of metabolic class: Aromatic+acid

13289
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13289
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13289
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13289
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13289
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13289
common name: 24(E)-3-Oxo-dammara-20,24-dien-26-al
part of metabolic class: Triterpenoid

13292
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13292
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13292
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13292
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13292
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13292
common name: 24(E)-3α-Hydroxycycloart-24-en-26-al
part of metabolic class: Triterpenoid

13296
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13296
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13296
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13296
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13296
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13296
common name: 15-deoxygoyazensolide
smiles: O(C(=O)C(=C)C)C1C2C(CC3(OC(=CC3=O)/C(=C/1)/C)C)OC(=O)C2=C
part of metabolic class: Sesquiterpenoid

13301
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13301
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13301
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13301
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13301
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13301
common name: 1,6-geranylgeranodioic acid
smiles: OC(/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(O)=O)=O
part of metabolic class: Diterpenoid

13308
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13308
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13308
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13308
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13308
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13308
common name: Tectorigenin
smiles: O=C2c1c(O)c(OC)c(O)cc1OC=C2c3ccc(O)cc3
part of metabolic class: Isoflavonoid

13312
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13312
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13312
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13312
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13312
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13312
common name: (-)-galbulin
part of metabolic class: Lignoids

13314
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13314
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13314
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13314
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13314
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13314
common name: (S)-4-methoxydalbergione
part of metabolic class: Aromatic derivatives

13316
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13316
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13316
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13316
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13316
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13316
common name: veraguensin
part of metabolic class: Lignoids

13318
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13318
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13318
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13318
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13318
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13318
common name: Vouacapane-6α,7β,14β-triol
part of metabolic class: Diterpenoid

13320
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13320
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13320
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13320
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13320
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13320
common name: Dalbergin
smiles: Oc1c(OC)cc2c(C(c3ccccc3)=CC(O2)=O)c1
part of metabolic class: Coumarin

13322
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13322
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13322
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13322
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13322
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13322
common name: 7-hydroxy-6-methoxy-3',4'-methylenedioxyisoflavone
smiles: O=C2c1cc(OC)c(O)cc1OC=C2c3ccc(OCO4)c4c3
part of metabolic class: Isoflavonoid

13324
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13324
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13324
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13324
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13324
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13324
common name: Caviunin
part of metabolic class: Isoflavonoid

13326
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13326
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13326
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13326
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13326
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13326
common name: Tectoridin
part of metabolic class: Isoflavonoid

13331
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13331
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13331
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13331
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13331
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13331
common name: (8S,8'R)-3,4,3',4'-Dimethylenedioxy-7-oxo-8,8'-neolignan
part of metabolic class: Lignoids

13333
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13333
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13333
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13333
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13333
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13333
common name: (8S,8'R)-3',4'-Dimethoxy-3,4-methylenedioxy-7-oxo-8,8'-neolignan
part of metabolic class: Lignoids

13335
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13335
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13335
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13335
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13335
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13335
common name: (8S,8'R)-3,4,3',4'-tetramethoxy-7-oxo-8,8'-neolignan
part of metabolic class: Lignoids

13337
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13337
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13337
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13337
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13337
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13337
common name: (7R,8S,8'R)-7-Hydroxy-3,4,3',4'-tetramethoxy-8,8'-neolignan
part of metabolic class: Lignoids

13356
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13356
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13356
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13356
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13356
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13356
common name: Dihydro-12-hydroxy-N-acetylaspidospermatidine
smiles: CCC(C(CCN4CC5)C3)C4C15C3Nc2ccccc12
part of metabolic class: Alkaloids

13359
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13359
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13359
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13359
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13359
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13359
common name: (-)-lirioresinol C
part of metabolic class: Lignoids

13361
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13361
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13361
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13361
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13361
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13361
common name: O,O-dimethyllirioresinol B
part of metabolic class: Lignoids

13367
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13367
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13367
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13367
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13367
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13367
common name: Licarin-B; (2S,3S)-2,3-dihydro-7-methoxy-3-methyl-2-piperonyl-5-trans-propenylbenzofuran
part of metabolic class: Lignoids

13371
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13371
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13371
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13371
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13371
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13371
common name: Licarin-A; (2S,3S)-2,3-dihydro-2-(4'-hydroxy-3'-methoxyphenyl)-7-methoxy-3-methyl-5-trans-propenylbenzofuran
part of metabolic class: Lignoids

13375
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13375
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13375
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13375
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13375
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13375
common name: 20-Epiheyneanine
part of metabolic class: Indole+alkaloid

13379
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13379
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13379
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13379
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13379
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13379
common name: Affinisine
part of metabolic class: Indole+alkaloid

13385
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13385
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13385
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13385
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13385
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13385
common name: 3-pentadecylphenol
smiles: CCCCCCCCCCCCCCCc1cccc(O)c1
part of metabolic class: Aromatic+acid

13389
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13389
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13389
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13389
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13389
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13389
common name: 3-[8(Z)-pentadecenyl]phenol
smiles: CCCCCC/C=C\CCCCCCCc1cc(O)ccc1
part of metabolic class: Aromatic+acid

13391
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13391
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13391
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13391
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13391
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13391
common name: 5-pentadecylresorcinol
smiles: CCCCCCCCCCCCCCCc1cc(O)cc(O)c1
part of metabolic class: Aromatic derivatives

13394
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13394
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13394
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13394
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13394
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13394
common name: 6-pentadecylsalicylic acid
smiles: C(=O)(O)c1c(CCCCCCCCCCCCCCC)cccc1O
part of metabolic class: Aromatic+acid

13397
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13397
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13397
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13397
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13397
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13397
common name: 2-methyl-5-pentadecylresorcinol
smiles: CCCCCCCCCCCCCCCc1cc(O)c(C)c(O)c1
part of metabolic class: Aromatic derivatives

13400
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13400
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13400
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13400
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13400
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13400
common name: 5-[8(Z)-pentadecenyl]resorcinol
smiles: CCCCCC/C=C\CCCCCCCc1cc(O)cc(O)c1
part of metabolic class: Aromatic+acid

13403
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13403
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13403
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13403
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13403
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13403
common name: 3-[8(Z),11(Z)-pentadecadienyl]phenol
smiles: CCC/C=C\C/C=C\CCCCCCCc1cc(O)ccc1
part of metabolic class: Aromatic+acid

13405
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13405
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13405
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13405
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13405
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13405
common name: 2-methyl-5-[8(Z)-pentadecenyl]resorcinol
smiles: CCCCCC/C=C\CCCCCCCc1cc(O)c(C)c(O)c1
part of metabolic class: Aromatic+acid

13408
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13408
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13408
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13408
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13408
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13408
common name: 2-methyl-5-[8(Z),11(Z)-pentadecadienyl]resorcinol
smiles: CCC/C=C\C/C=C\CCCCCCCc1cc(O)c(C)c(O)c1
part of metabolic class: Aromatic+acid

13411
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13411
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13411
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13411
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13411
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13411
common name: 2-methyl-5-[8(Z),11(Z),14-pentadecatrienyl]resorcinol
smiles: C=CC/C=C\C/C=C\CCCCCCCc1cc(O)c(C)c(O)c1
part of metabolic class: Aromatic derivatives

13414
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13414
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13414
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13414
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13414
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13414
common name: 3-[8(Z),11(Z),14-pentadecatrienyl]phenol
smiles: C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1
part of metabolic class: Aromatic+acid

13416
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13416
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13416
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13416
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13416
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13416
common name: 5-[8(Z),11(Z),14-pentadecatrienyl]resorcinol
smiles: C=CC/C=C\C/C=C\CCCCCCCc1cc(O)cc(O)c1
part of metabolic class: Aromatic+acid

13419
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13419
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13419
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13419
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13419
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13419
common name: 5-[8(Z),11(Z)-pentadecadienyl]resorcinol
smiles: CCC/C=C\C/C=C\CCCCCCCc1cc(O)cc(O)c1
part of metabolic class: Aromatic+acid

13422
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13422
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13422
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13422
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13422
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13422
common name: 6-[8(Z)-pentadecenyl]salicylic acid
smiles: CCCCCC/C=C\CCCCCCCc1c(C(O)=O)c(O)ccc1
part of metabolic class: Aromatic+acid

13425
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13425
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13425
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13425
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13425
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13425
common name: 6-[8(Z),11(Z),14-pentadecatrienyl]salicylic acid
smiles: C=CC/C=C\C/C=C\CCCCCCCc1c(C(O)=O)c(O)ccc1
part of metabolic class: Aromatic+acid

13428
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13428
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13428
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13428
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13428
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13428
common name: 6-[8(Z),11(Z) -pentadecadienyl] salicylic acid
smiles: CCC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(O)=O
part of metabolic class: Aromatic+acid

13434
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13434
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13434
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13434
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13434
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13434
common name: 5,7,5'-Trimethoxy-6-(3''-hydroxy,3''-methyl-trans-but-1''-enyl)-3',4'-methylenedioxy-flavone
part of metabolic class: Flavone

13438
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13438
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13438
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13438
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13438
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13438
common name: 5,4'-dihydroxy-3',5'-dimethoxy-6,7-(2'',2''-dimethylpyran)flavone
part of metabolic class: Flavone

13440
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13440
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13440
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13440
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13440
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13440
common name: 5,4'-dihydroxy-8,3',5'-trimethoxy-6,7-(2'',2''-dimethylpyran)-flavone
part of metabolic class: Flavone

13442
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13442
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13442
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13442
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13442
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13442
common name: 3',5'-diacetyl-5,4'-dihydroxy-6,7-(2'',2''-dimethylpyran)flavone
part of metabolic class: Flavone

13444
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13444
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13444
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13444
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13444
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13444
common name: 3',5'-diacetyl-5,4'-dihydroxy-8-methoxy-6,7-(2'',2''-dimethylpyran)flavone (3)
part of metabolic class: Flavone

13470
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13470
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13470
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13470
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13470
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13470
common name: Forrestine
part of metabolic class: Alkaloids

13474
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13474
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13474
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13474
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13474
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13474
common name: Euonimine
part of metabolic class: Alkaloids

13476
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13476
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13476
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13476
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13476
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13476
common name: Ebenifoline E-I
part of metabolic class: Alkaloids

13478
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13478
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13478
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13478
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13478
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13478
common name: Wilforine
part of metabolic class: Alkaloids

13480
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13480
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13480
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13480
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13480
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13480
common name: Euojaponine F
part of metabolic class: Alkaloids

13482
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13482
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13482
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13482
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13482
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13482
common name: Euonine
part of metabolic class: Alkaloids

13484
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13484
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13484
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13484
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13484
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13484
common name: Wilforjine
part of metabolic class: Alkaloids

13486
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13486
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13486
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13486
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13486
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13486
common name: Neowilforine
part of metabolic class: Alkaloids

13488
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13488
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13488
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13488
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13488
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13488
common name: Wilforzine
part of metabolic class: Alkaloids

13490
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13490
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13490
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13490
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13490
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13490
common name: 4-hydroxy-7-epi-chuchuhuanine E-V
part of metabolic class: Alkaloids

13492
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13492
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13492
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13492
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13492
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13492
common name: betulin
part of metabolic class: Triterpenoid

13494
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13494
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13494
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13494
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13494
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13494
common name: 1,5-Dihydroxyxanthone
smiles: O=C3c1c(O)cccc1Oc2c(O)cccc23
part of metabolic class: Xanthone

13496
type: Compound
has descriptors: 13496
is identified by: 13496
common name: 1,7-Dihydroxyxanthone; euxanthone
smiles: O=C3c1c(O)cccc1Oc2ccc(O)cc23
part of metabolic class: Xanthone

13498
type: Compound
has descriptors: 13498
is identified by: 13498
common name: 1,6-Dihydroxyxanthone
smiles: O=C3c1c(O)cccc1Oc2cc(O)ccc23
part of metabolic class: Xanthone

13507
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13507
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13507
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13507
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13507
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13507
common name: 4-methoxy-2-quinolone
smiles: COC(c1ccccc1N2)=CC2=O
part of metabolic class: Quinoline+alkaloid

13516
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13516
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13516
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13516
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13516
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13516
common name: 2-hydroxyxanthone
smiles: O=C2C3=C(C=CC(O)=C3)OC1=CC=CC=C12
part of metabolic class: Xanthone

13518
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13518
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13518
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13518
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13518
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13518
common name: 1-hydroxy-7-methoxyxanthone
smiles: O=C3c1c(O)cccc1Oc2ccc(OC)cc23
part of metabolic class: Xanthone

13520
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13520
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13520
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13520
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13520
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13520
common name: 1,2-Methylenedioxyxanthone
smiles: O=C4c1c(Oc3ccccc34)ccc2c1OCO2
part of metabolic class: Xanthone

13522
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13522
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13522
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13522
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13522
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13522
common name: 1-methoxy-2-hydroxyxanthone
smiles: COc1c(O)ccc(Oc2ccccc23)c1C3=O
part of metabolic class: Xanthone

13524
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/13524
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/13524
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/13524
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/13524
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/13524
common name: 2,8-dihydroxy-1-methoxyxanthone
smiles: O=C3c1c(OC)c(O)ccc1Oc2cccc(O)c23
part of metabolic class: Xanthone

14955
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/14955
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/14955
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/14955
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/14955
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/14955
common name: Methyl 6α,7β-dihydroxyvouacapan-17β-oate
part of metabolic class: Diterpenoid

14957
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/14957
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/14957
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/14957
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/14957
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/14957
common name: Methyl 6α,7β-diacetoxyvouacapan-14β-oate
part of metabolic class: Diterpenoid

14959
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/14959
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/14959
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/14959
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/14959
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/14959
common name: Methyl 6α-acetoxy-7β-hydroxyvouacapan-17β-oate
part of metabolic class: Diterpenoid

14962
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/14962
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/14962
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/14962
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/14962
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/14962
common name: Lorostemin
part of metabolic class: Xanthone

14970
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/14970
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/14970
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/14970
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/14970
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/14970
common name: methyl 6a,7b-diacetoxy-14hydroxyvinhaticoate
part of metabolic class: Diterpenoid

14977
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/14977
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/14977
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/14977
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/14977
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/14977
common name: methyl 6a-hydroxy-7b-acetoxyvouacapan-17b-oate
part of metabolic class: Diterpenoid

14980
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/14980
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/14980
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/14980
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/14980
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/14980
common name: Di-O-Acetyllorostemin
part of metabolic class: Xanthone

14982
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/14982
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/14982
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/14982
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/14982
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/14982
common name: Di-O-Methyllorostemin
part of metabolic class: Xanthone

15068
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15068
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15068
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15068
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15068
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15068
common name: Cabraleahydroxylactone
part of metabolic class: Triterpenoid

15072
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15072
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15072
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15072
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15072
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15072
common name: Cabraleahydroxylactone acetate
part of metabolic class: Triterpenoid

15074
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15074
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15074
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15074
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15074
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15074
common name: Cabraleone
part of metabolic class: Triterpenoid

15076
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15076
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15076
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15076
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15076
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15076
common name: Cabraleone oxime
part of metabolic class: Triterpenoid

15078
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15078
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15078
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15078
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15078
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15078
common name: Cabraleadiol diacetate
part of metabolic class: Triterpenoid

15080
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15080
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15080
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15080
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15080
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15080
common name: Cabraleadiol monoacetate
part of metabolic class: Triterpenoid

15082
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15082
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15082
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15082
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15082
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15082
common name: Cabralealactone
part of metabolic class: Triterpenoid

15243
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15243
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15243
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15243
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15243
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15243
common name: α-Bergamoptene
smiles: C(CC=C(C)C)C1(C)C2CC1CC=C2C
part of metabolic class: Sesquiterpenoid

15245
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15245
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15245
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15245
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15245
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15245
common name: Germacrene B
smiles: C(=C1CC/C(=C\CC/C(=C/C1)/C)/C)(C)C
part of metabolic class: Sesquiterpenoid

15249
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15249
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15249
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15249
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15249
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15249
common name: Car-3-ene
smiles: CC2(C)C1CC(C)=CCC12
part of metabolic class: Monoterpenoid

15252
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15252
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15252
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15252
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15252
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15252
common name: α-Humulene
smiles: CC1(C)C/C=C(/C)\CC/C=C(\C/C=C/1)/C
part of metabolic class: Sesquiterpenoid

15254
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15254
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15254
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15254
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15254
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15254
common name: n-propyl-catechol
smiles: O(CCC)c1c(O)cccc1
part of metabolic class: Phenylpropanoids

15257
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15257
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15257
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15257
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15257
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15257
common name: Sabinene
smiles: C(C)(C)C12C(C1)C(=C)CC2
part of metabolic class: Monoterpenoid

15259
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15259
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15259
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15259
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15259
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15259
common name: α-Thujene
smiles: C(C)(C)C12C(C1)C(=CC2)C
part of metabolic class: Monoterpenoid

15261
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15261
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15261
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15261
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15261
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15261
common name: iso-Ascaridole
part of metabolic class: Monoterpenoid

15263
type: Compound
has descriptors: 15263
is identified by: 15263
common name: α-Terpineol
smiles: C(=C1CCC(=CC1)C)(C)C
part of metabolic class: Monoterpenoid

15265
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15265
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15265
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15265
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15265
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15265
common name: Terpinen-4-ol
smiles: C(C)(C)C1(O)CCC(=CC1)C
part of metabolic class: Monoterpenoid

15267
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15267
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15267
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15267
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15267
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15267
common name: Ascaridole
smiles: C(C)(C)C12CCC(C=C1)(OO2)C
part of metabolic class: Monoterpenoid

15270
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15270
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15270
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15270
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15270
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15270
common name: α-Farnesene
smiles: C(=C\C/C=C(/C=C)\C)(/CCC=C(C)C)\C
part of metabolic class: Sesquiterpenoid

15272
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15272
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15272
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15272
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15272
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15272
common name: Elemicin; 3,4,5-trimethoxyallylbenzene
smiles: O(C)c1c(OC)cc(cc1OC)CC=C
part of metabolic class: Phenylpropanoids

15274
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15274
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15274
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15274
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15274
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15274
common name: 1,8-Cineole
smiles: CC12OC(C)(C)C(CC1)CC2
part of metabolic class: Monoterpenoid

15278
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15278
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15278
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15278
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15278
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15278
common name: β-Pinene
smiles: CC1(C)C2CC1CCC2=C
part of metabolic class: Monoterpenoid

15280
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15280
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15280
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15280
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15280
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15280
common name: Myrcene
smiles: C(=C)(CCC=C(C)C)C=C
part of metabolic class: Monoterpenoid

15284
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15284
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15284
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15284
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15284
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15284
common name: p-Cymene
smiles: CC(C1=CC=C(C)C=C1)C
part of metabolic class: Monoterpenoid

15286
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15286
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15286
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15286
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15286
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15286
common name: γ-Terpinene
smiles: C(C)(C)C1=CCC(=CC1)C
part of metabolic class: Monoterpenoid

15288
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15288
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15288
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15288
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15288
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15288
common name: α-Phellandrene
smiles: C(C)(C)C1CC=C(C=C1)C
part of metabolic class: Monoterpenoid

15290
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15290
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15290
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15290
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15290
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15290
common name: α-Terpinolene
smiles: C(C)(C)(O)C1CCC(=CC1)C
part of metabolic class: Monoterpenoid

15292
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15292
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15292
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15292
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15292
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15292
common name: Eugenol
smiles: O(C)c1cc(CC=C)ccc1O
part of metabolic class: Monoterpenoid

15295
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15295
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15295
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15295
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15295
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15295
common name: β-Gauyene
smiles: C[C@@H]1C2=C([C@H](CC/C(C2)=C(C)/C)C)CC1
part of metabolic class: Sesquiterpenoid

15298
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15298
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15298
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15298
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15298
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15298
common name: α-Pinene
smiles: CC1(C)C2CC1CC=C2C
part of metabolic class: Monoterpenoid

15301
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15301
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15301
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15301
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15301
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15301
common name: Estragole
smiles: COc1ccc(CC=C)cc1
part of metabolic class: Phenylpropanoids

15304
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15304
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15304
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15304
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15304
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15304
common name: coronaridine
part of metabolic class: Indole+alkaloid

15306
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15306
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15306
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15306
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15306
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15306
common name: coronaridine pseudoindoxyl
part of metabolic class: Alkaloids

15339
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15339
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15339
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15339
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15339
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15339
common name: 3-geranyl-4-hydroxy-5-(3'',3''-dimethylallyl)-benzoic acid
smiles: C\C(CC/C=C(C)/C)=C/CC1=CC(C(OC)=O)=CC(C/C=C(C)\C)=C1O
part of metabolic class: Terpenes

15343
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15343
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15343
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15343
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15343
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15343
common name: 5-carboxy-7-(3'',3''-dimethylallyl)-2-(1'-hydroxy-1',5'-dimethylhex-4'-enyl)-2,3-dihydrobenzofuran
smiles: O=C(OC)C1=CC(C/C=C(C)\C)=C(OC(C2)C(C)(O)CC/C=C(C)/C)C2=C1
part of metabolic class: Terpenes

15353
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15353
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15353
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15353
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15353
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15353
common name: Dillapiol
smiles: O(C)c1c2c(cc(c1OC)CC=C)OCO2
part of metabolic class: Phenylpropanoids

15355
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15355
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15355
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15355
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15355
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15355
common name: canellin C
part of metabolic class: Lignoids

15357
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15357
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15357
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15357
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15357
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15357
common name: canellin B; (7R,8R,1'R,3'R)-D5',8'-3',5',Dimethoxy-3,4-methylenedioxy-4'-oxo-8.1',7.O.6'-neolignan
part of metabolic class: Lignoids

15359
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15359
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15359
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15359
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15359
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15359
common name: canellin A
part of metabolic class: Lignoids

15369
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15369
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15369
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15369
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15369
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15369
common name: 7-O-methylpeltogynol
part of metabolic class: Anthocyanidin

15373
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15373
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15373
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15373
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15373
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15373
common name: 4-O-Methyl-4',5'-O,O-methylidene-mopanol
part of metabolic class: Anthocyanidin

15375
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15375
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15375
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15375
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15375
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15375
common name: 7,8-Dihydroxy-6-methoxycoumarin; fraxetin
smiles: Oc1c(O)c(OC)cc(C=C2)c1OC2=O
part of metabolic class: Coumarin

15377
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15377
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15377
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15377
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15377
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15377
common name: peltogynol
part of metabolic class: Anthocyanidin

15381
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15381
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15381
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15381
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15381
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15381
common name: mopanol
part of metabolic class: Anthocyanidin

15386
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15386
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15386
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15386
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15386
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15386
common name: peltochalcone
part of metabolic class: Chalcones

15390
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15390
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15390
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15390
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15390
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15390
common name: mopanone
part of metabolic class: Chalcones

15392
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15392
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15392
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15392
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15392
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15392
common name: mopachalcone
part of metabolic class: Chalcones

15403
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15403
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15403
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15403
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15403
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15403
common name: methyl 11β-acetoxy-6,23-diacetoxy-12α -(2-methylpropionyloxy)-3,7,21-trioxo-1,5,14,20-meliacatetraen-29-oate
part of metabolic class: Triterpenoid

15408
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15408
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15408
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15408
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15408
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15408
common name: (R)-2-Methyl-4-octanol
smiles: C([C@@H](CCCC)O)C(C)C

15412
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15412
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15412
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15412
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15412
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15412
common name: (S)-2-Methyl-4-Octanol
smiles: C([C@H](CCCC)O)C(C)C

15416
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15416
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15416
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15416
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15416
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15416
common name: 3',4'-Dihydroxy-5,7-dimethoxyflavan
part of metabolic class: Flavonoids

15420
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15420
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15420
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15420
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15420
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15420
common name: 2'-Hydroxy-7-methoxy-4',5'-methylenedioxyflavan
smiles: Oc1c(C2Oc3c(CC2)ccc(c3)OC)cc2c(c1)OCO2
part of metabolic class: Flavonoids

15431
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15431
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15431
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15431
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15431
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15431
common name: neriaphin
part of metabolic class: Aromatic derivatives

15438
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15438
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15438
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15438
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15438
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15438
common name: tetrahydro-11-methoxyiangonin

15442
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15442
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15442
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15442
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15442
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15442
common name: dihydromethysticin

15444
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15444
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15444
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15444
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15444
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15444
common name: tetrahydroiangonin
smiles: C(Cc1ccc(cc1)OC)[C@H]1CC(=CC(=O)O1)OC

15448
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15448
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15448
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15448
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15448
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15448
common name: dihydrokawain
smiles: C(Cc1ccccc1)[C@H]1CC(=CC(=O)O1)OC

15450
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15450
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15450
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15450
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15450
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15450
common name: anibine
smiles: COC(C=C(c2cnccc2)O1)=CC1=O
part of metabolic class: Pyridine+alkaloid

15455
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15455
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15455
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15455
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15455
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15455
common name: 7-Hydroxy-4'-methoxyisoflavanquinone
part of metabolic class: Isoflavonoid

15461
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15461
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15461
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15461
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15461
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15461
common name: 11-Methoxydiaboline
part of metabolic class: Alkaloids

15465
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15465
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15465
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15465
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15465
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15465
common name: Diaboline
part of metabolic class: Alkaloids

15467
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15467
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15467
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15467
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15467
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15467
common name: Isorhamnetin
part of metabolic class: Flavonol

15469
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15469
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15469
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15469
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15469
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15469
common name: Strychnobiflavone
part of metabolic class: Biflavonoid

15473
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15473
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15473
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15473
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15473
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15473
common name: rubrenolide
part of metabolic class: Linear+Polyketide

15477
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15477
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15477
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15477
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15477
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15477
common name: Rubrynolide
part of metabolic class: Linear+Polyketide

15479
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15479
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15479
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15479
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15479
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15479
smiles: O=C1C(CC(O)=O)CC(CCCCCCCCC=C)O1
part of metabolic class: Linear+Polyketide

15481
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15481
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15481
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15481
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15481
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15481
smiles: O=C1C(CC(OC)=O)CC(CCCCCCCCC=C)O1
part of metabolic class: Linear+Polyketide

15483
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15483
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15483
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15483
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15483
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15483
common name: dihydrorubrenolide
smiles: O=C(O1)C(CC(CO)O)CC1CCCCCCCCCC
part of metabolic class: Linear+Polyketide

15485
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15485
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15485
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15485
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15485
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15485
part of metabolic class: Linear+Polyketide

15487
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15487
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15487
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15487
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15487
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15487
part of metabolic class: Linear+Polyketide

15489
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15489
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15489
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15489
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15489
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15489
part of metabolic class: Linear+Polyketide

15491
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15491
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15491
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15491
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15491
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15491
part of metabolic class: Linear+Polyketide

15493
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15493
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15493
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15493
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15493
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15493
part of metabolic class: Linear+Polyketide

15495
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15495
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15495
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15495
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15495
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15495
part of metabolic class: Linear+Polyketide

15497
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15497
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15497
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15497
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15497
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15497
smiles: O=C(O1)C(CC(OC(C)C)COC(C)C)CC1CCCCCCCCC#C
part of metabolic class: Linear+Polyketide

15499
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15499
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15499
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15499
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15499
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15499
part of metabolic class: Linear+Polyketide

15501
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15501
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15501
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15501
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15501
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15501
smiles: O=C(O1)C(CC(OC)COC)CC1CCCCCCCCC=C
part of metabolic class: Linear+Polyketide

15503
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15503
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15503
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15503
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15503
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15503
smiles: O=C(O1)C(CC(O)COC)CC1CCCCCCCCC=C
part of metabolic class: Linear+Polyketide

15505
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15505
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15505
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15505
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15505
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15505
smiles: CCCCCCCCCCC1CC(CC=O)C(O1)=O
part of metabolic class: Linear+Polyketide

15507
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15507
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15507
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15507
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15507
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15507
smiles: CCCCCCCCCCC1CC(CCO)C(O1)=O
part of metabolic class: Linear+Polyketide

15523
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15523
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15523
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15523
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15523
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15523
smiles: OCC(O)CC(CC(CCCCCCCCC=C)O)CO

15525
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15525
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15525
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15525
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15525
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15525
smiles: OCC(O)CC(CC(CCCCCCCCC#C)O)CO

15545
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15545
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15545
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15545
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15545
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15545
smiles: CCCC(C)CCCCCCCCCCC=C

15547
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15547
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15547
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15547
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15547
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15547
smiles: CCCC(C)CCCCCCCCCCCC

15553
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15553
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15553
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15553
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15553
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15553
smiles: COOCCCCCCCCCOOC

15555
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15555
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15555
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15555
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15555
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15555
common name: dimethyl sebacate
smiles: COOCCCCCCCCCCOOC

15560
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15560
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15560
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15560
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15560
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15560
common name: 3,4-Methylenedioxycinnamyl alcohol
smiles: OC/C=C/c1ccc(OCO2)c2c1
part of metabolic class: Phenylpropanoids

15563
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15563
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15563
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15563
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15563
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15563
common name: 3,5-dimethoxy-4-prenylstilbene
smiles: C/C(C)=C/CC1=C(OC)C=C(/C=C/C2=CC=CC=C2)C=C1OC
part of metabolic class: Stilbene

15575
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15575
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15575
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15575
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15575
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15575
part of metabolic class: Anthocyanidin

15577
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15577
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15577
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15577
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15577
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15577
part of metabolic class: Anthocyanidin

15579
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15579
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15579
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15579
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15579
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15579
part of metabolic class: Chalcones

15581
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15581
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15581
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15581
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15581
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15581
part of metabolic class: Chalcones

15583
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15583
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15583
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15583
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15583
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15583
common name: 6-hydroxymusizin
smiles: Oc1c2c(cc(c1C(=O)C)C)cc(cc2O)O
part of metabolic class: Aromatic derivatives

15585
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15585
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15585
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15585
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15585
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15585
common name: 6-hydroxymusizin-8-O-B-D-glucoside
part of metabolic class: Aromatic derivatives

15587
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15587
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15587
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15587
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15587
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15587
common name: 6-hydroxymusizin-8-O-B-D-glucoside peracetate
part of metabolic class: Aromatic derivatives

15589
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15589
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15589
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15589
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15589
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15589
common name: neriaphin peracetate
part of metabolic class: Aromatic derivatives

15591
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15591
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15591
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15591
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15591
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15591
common name: 6-hydroxymusizin triacetate
part of metabolic class: Aromatic derivatives

15593
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15593
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15593
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15593
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15593
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15593
common name: glucoside B
part of metabolic class: Aromatic derivatives

15595
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15595
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15595
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15595
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15595
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15595
common name: (2S)-5,7-dihydroxy-6-prenylflavanone
part of metabolic class: Flavanone

15597
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15597
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15597
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15597
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15597
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15597
common name: (2S)-5-hydroxy-7-methoxy-6-prenylflavanone
part of metabolic class: Flavanone

15608
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15608
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15608
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15608
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15608
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15608
common name: Bauerenone
part of metabolic class: Triterpenoid

15610
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15610
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15610
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15610
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15610
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15610
common name: Terebenthifolic acid
part of metabolic class: Triterpenoid

15614
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15614
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15614
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15614
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15614
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15614
common name: Benzyl benzoate
smiles: O=C(OCC2=CC=CC=C2)C1=CC=CC=C1
part of metabolic class: Aromatic+acid

15618
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15618
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15618
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15618
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15618
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15618
common name: Benzyl salicylate
smiles: O=C(OCC2=CC=CC=C2)C1=CC=CC=C1O
part of metabolic class: Aromatic+acid

15622
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15622
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15622
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15622
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15622
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15622
common name: (2R,3S,3aR)-3a-Allyl-5-methoxy-3-methyl-2-piperonyl-2,3,3a,6-tetrahydro-6-oxobenzofuran
part of metabolic class: Lignoids

15624
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15624
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15624
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15624
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15624
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15624
common name: (2S,3S)-6-O-allyl-5-methoxy-3-methyl-2-piperonyl-2,3-dihydrobenzofuran
part of metabolic class: Benzofuranoid

15626
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15626
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15626
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15626
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15626
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15626
common name: 7-allyl-6-hydroxy-5-methoxy-3-methyl-2-piperonylbenzofuran
part of metabolic class: Lignoids

15628
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15628
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15628
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15628
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15628
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15628
common name: glucoside B peracetate
part of metabolic class: Aromatic derivatives

15636
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15636
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15636
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15636
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15636
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15636
common name: (2S,3S,5R)-5-allyl-5-methoxy-2-(3',4',5'-trimethoxyphenyl)-3-methyl-2,3,5,6-tetrahydro-6-oxobenzofuran
part of metabolic class: Lignoids

15640
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15640
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15640
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15640
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15640
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15640
common name: (2S,3S)-6-O-Allyl-5-methoxy-2-(3',4',5'-trimethoxyphenyl)-3-methyl-2,3-dihydrobenzofuran
part of metabolic class: Lignoids

15642
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15642
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15642
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15642
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15642
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15642
common name: (2R,3R)-2,3-Dihydro-7-methoxy-3-methyl-5-(1E)-1-propen-1-yl-2-(3,4,5-trimethoxyphenyl)benzofuran
part of metabolic class: Lignoids

15644
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15644
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15644
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15644
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15644
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15644
common name: 7-Allyl-6-hydroxy-5-methoxy-2-(3', 4', 5'-trimethoxyphenyl)-3- methylbenzofuran
part of metabolic class: Lignoids

15646
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15646
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15646
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15646
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15646
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15646
common name: mirandin A
part of metabolic class: Lignoids

15648
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15648
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15648
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15648
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15648
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15648
common name: mirandin B
part of metabolic class: Lignoids

15650
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15650
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15650
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15650
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15650
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15650
common name: (2S,3S)-5-Allyl-6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-methyl-2,3-dihydrobenzofuran
part of metabolic class: Lignoids

15652
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15652
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15652
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15652
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15652
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15652
common name: 2-epi-mirandin-A
part of metabolic class: Lignoids

15659
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15659
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15659
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15659
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15659
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15659
common name: compactone
part of metabolic class: Diterpenoid

15663
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15663
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15663
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15663
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15663
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15663
common name: compactone deuterium
part of metabolic class: Diterpenoid

15667
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15667
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15667
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15667
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15667
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15667
common name: 1,3-diarylpropane
smiles: OC1=C(CCCC2=CC(OCO3)=C3C=C2)C=CC(O)=C1
part of metabolic class: Flavonoids

15671
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15671
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15671
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15671
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15671
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15671
common name: 1-(2',4'-dihydroxy-3'-methylphenyl)-3-(2''-methoxy-4'',5''-methylenedioxyphenyl)-propane
part of metabolic class: Phenylpropanoids

15675
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15675
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15675
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15675
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15675
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15675
smiles: OC1=C(C(/C=C/C2=CC(OC)=C(O)C=C2)=O)C=CC(O)=C1
part of metabolic class: Chalcones

15677
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15677
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15677
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15677
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15677
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15677
smiles: OC1=C(C(/C=C/C2=CC(OC)=C(OC)C=C2)=O)C=CC(O)=C1
part of metabolic class: Chalcones

15679
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15679
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15679
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15679
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15679
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15679
common name: dihydrochalcone
part of metabolic class: Chalcones

15682
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15682
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15682
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15682
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15682
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15682
common name: (2S,3S,3aR)-3a-allyl-5-methoxy-3-methyl-2-piperonyl-2,3,3a,6-tetrahydro-6-oxobenzofuran
part of metabolic class: Lignoids

15684
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15684
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15684
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15684
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15684
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15684
common name: (2S,3S,5S)-5-allyl-5-methoxy-3-methyl-2-piperonyl-2,3,5,6-tetrahydroxy-6-oxobenzofuran
part of metabolic class: Lignoids

15686
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15686
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15686
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15686
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15686
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15686
common name: 2S,3S)-7-alIyI-6-hydroxy-5-methoxy-3-methyI-2- piperonyl-2,3-dihydrobenzofuran
part of metabolic class: Lignoids

15688
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15688
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15688
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15688
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15688
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15688
common name: (2R,3S)-7-allyl-6-hydroxy-5-methoxy-3-methyl-2-piperonyl-2,3-dihydrobenzofuran
part of metabolic class: Lignoids

15692
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15692
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15692
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15692
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15692
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15692
common name: N-methyltryptamine
smiles: CNCCC1=CNC2=C1C=CC=C2
part of metabolic class: Indole+alkaloid

15696
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15696
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15696
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15696
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15696
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15696
common name: 6-methoxy-N-methyl-1,2,3,4-tetrahydro-β-carboline
smiles: COC2=CC=C1NC(CN(C)CC3)=C3C1=C2
part of metabolic class: Indole+alkaloid

15701
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15701
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15701
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15701
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15701
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15701
common name: Piceatannol
smiles: OC1=CC(/C=C/C2=CC(O)=C(O)C=C2)=CC(O)=C1
part of metabolic class: Stilbene

15705
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15705
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15705
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15705
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15705
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15705
common name: (-)-centrolobine
part of metabolic class: Aromatic derivatives

15707
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15707
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15707
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15707
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15707
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15707
common name: (-)-de-O-methylcentrolobine
part of metabolic class: Aromatic derivatives

15709
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15709
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15709
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15709
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15709
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15709
common name: (-)-centrolobol
part of metabolic class: Aromatic derivatives

15712
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15712
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15712
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15712
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15712
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15712
common name: (+)-centrolobine
part of metabolic class: Aromatic derivatives

15714
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15714
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15714
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15714
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15714
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15714
common name: (+)-de-O-methylcentrolobine
part of metabolic class: Aromatic derivatives

15716
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15716
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15716
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15716
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15716
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15716
common name: (+)-centrolobol
part of metabolic class: Aromatic derivatives

15720
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15720
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15720
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15720
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15720
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15720
common name: (-)-di-O-methylcentrolobol
part of metabolic class: Aromatic derivatives

15722
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15722
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15722
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15722
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15722
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15722
common name: (-)-O-methylcentrolobine
part of metabolic class: Aromatic derivatives

15729
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15729
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15729
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15729
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15729
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15729
common name: Oxyayanin-A
part of metabolic class: Flavone

15731
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15731
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15731
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15731
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15731
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15731
common name: Ayanin
part of metabolic class: Flavone

15733
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15733
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15733
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15733
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15733
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15733
common name: (+)-pinitol
part of metabolic class: Flavone

15735
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15735
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15735
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15735
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15735
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15735
common name: Apulein
part of metabolic class: Flavone

15737
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15737
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15737
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15737
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15737
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15737
common name: 5-O-methyloxyayanin-A
part of metabolic class: Flavone

15739
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15739
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15739
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15739
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15739
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15739
common name: Apuleisin
part of metabolic class: Flavone

15741
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15741
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15741
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15741
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15741
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15741
common name: Apuleitrin
part of metabolic class: Flavone

15743
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15743
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15743
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15743
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15743
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15743
common name: Apuleirin
part of metabolic class: Flavone

15745
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15745
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15745
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15745
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15745
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15745
common name: Apuleidin
part of metabolic class: Flavone

15747
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15747
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15747
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15747
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15747
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15747
common name: 5-O-demethylapulein
part of metabolic class: Flavone

15749
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15749
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15749
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15749
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15749
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15749
common name: Oxyayanin-B
part of metabolic class: Flavone

15751
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15751
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15751
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15751
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15751
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15751
common name: Apuleisin tetramethyl ether
part of metabolic class: Flavone

15753
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15753
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15753
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15753
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15753
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15753
common name: Apuleisin tetraacetate
part of metabolic class: Flavone

15755
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15755
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15755
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15755
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15755
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15755
common name: 2',3'-O-Diphenylmethylapuleisin
part of metabolic class: Flavone

15757
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15757
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15757
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15757
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15757
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15757
common name: 2',3',6-tri-O-methylapuleisin
part of metabolic class: Flavone

15759
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15759
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15759
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15759
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15759
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15759
common name: 5-O-acetyl-2',3',6-tri-O-methylapuleisin
part of metabolic class: Flavone

15761
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15761
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15761
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15761
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15761
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15761
common name: Apuleisin tetraethyl ether
part of metabolic class: Flavone

15763
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15763
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15763
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15763
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15763
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15763
common name: Apulein diacetate
part of metabolic class: Flavone

15765
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15765
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15765
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15765
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15765
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15765
common name: 5-O-demethylapulein triacetate
part of metabolic class: Flavone

15767
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15767
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15767
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15767
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15767
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15767
common name: Apulein dimethyl ether
part of metabolic class: Flavone

15769
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15769
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15769
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15769
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15769
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15769
common name: Apulein diethyl ether
part of metabolic class: Flavone

15771
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15771
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15771
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15771
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15771
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15771
common name: Apuleitrin triacetate
part of metabolic class: Flavone

15773
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15773
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15773
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15773
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15773
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15773
common name: Apuleirin diacetate
part of metabolic class: Flavone

15775
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15775
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15775
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15775
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15775
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15775
common name: Apuleidin triacetate
part of metabolic class: Flavone

15777
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15777
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15777
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15777
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15777
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15777
common name: Oxyayanin-A trimethyl ether
part of metabolic class: Flavone

15779
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15779
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15779
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15779
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15779
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15779
common name: 5-O-methyloxyayanin-A diacetate
part of metabolic class: Flavone

15781
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15781
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15781
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15781
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15781
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15781
common name: Oxyayanin-A triacetate
part of metabolic class: Flavone

15783
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15783
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15783
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15783
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15783
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15783
common name: Leiocarpin
part of metabolic class: Chromane

15786
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15786
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15786
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15786
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15786
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15786
common name: 3',4',6,7-tetramethoxyisoflavone
part of metabolic class: Isoflavonoid

15790
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15790
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15790
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15790
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15790
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15790
common name: 2',6,7-trimethoxy-4',5'-methylenedioxyisoflavone
part of metabolic class: Isoflavonoid

15792
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15792
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15792
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15792
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15792
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15792
common name: 2',3',4',6,7-pentamethoxyisoflavone
part of metabolic class: Isoflavonoid

15794
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15794
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15794
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15794
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15794
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15794
common name: 2',3',4',6,7-pentametoxyisoflavanone
part of metabolic class: Isoflavonoid

15817
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15817
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15817
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15817
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15817
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15817
common name: Emmotin A
part of metabolic class: Sesquiterpenoid

15824
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15824
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15824
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15824
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15824
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15824
common name: Emmotin B
part of metabolic class: Sesquiterpenoid

15826
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15826
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15826
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15826
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15826
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15826
common name: Emmotin C
smiles: O=CC1=CC=C(C)C2=C1C(O)=C(O)C(C(C)C)=C2
part of metabolic class: Sesquiterpenoid

15828
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15828
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15828
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15828
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15828
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15828
common name: Emmotin D
part of metabolic class: Sesquiterpenoid

15830
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15830
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15830
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15830
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15830
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15830
common name: Emmotin-A diacetate
part of metabolic class: Sesquiterpenoid

15832
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15832
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15832
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15832
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15832
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15832
common name: Deoxyemmotin A acetate
part of metabolic class: Sesquiterpenoid

15834
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15834
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15834
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15834
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15834
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15834
common name: a-terpinene
smiles: C(C)(C)C1=CC=C(CC1)C
part of metabolic class: Monoterpenoid

15836
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15836
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15836
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15836
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15836
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15836
common name: Emmotin D methyl ether
part of metabolic class: Sesquiterpenoid

15838
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15838
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15838
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15838
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15838
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15838
common name: Emmotin D monoacetate
part of metabolic class: Sesquiterpenoid

15840
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15840
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15840
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15840
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15840
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15840
common name: Emmotin B triacetate
part of metabolic class: Sesquiterpenoid

15845
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15845
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15845
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15845
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15845
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15845
common name: Stearic acid
smiles: C(CCCCCCCCCCC)CCCCCC(=O)O
part of metabolic class: Linear+Polyketide

15849
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15849
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15849
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15849
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15849
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15849
common name: 2-undecanone
smiles: C(CCCCCC)CCC(=O)C

15851
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15851
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15851
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15851
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15851
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15851
common name: Formononetin
part of metabolic class: Isoflavonoid

15854
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15854
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15854
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15854
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15854
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15854
common name: 2,4-dimethoxy-3-hydroxyxanthone
smiles: COC1=C3C(C(C2=CC=CC=C2O3)=O)=CC(OC)=C1O
part of metabolic class: Xanthone

15858
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15858
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15858
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15858
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15858
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15858
common name: 4-hydroxy-2,3-methylenedioxyxanthone
part of metabolic class: Xanthone

15860
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15860
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15860
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15860
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15860
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15860
common name: 4-methoxy-2,3-methylenedioxyxanthone
smiles: COC1=C(OCO4)C4=CC3=C1OC2=CC=CC=C2C3=O
part of metabolic class: Xanthone

15862
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15862
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15862
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15862
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15862
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15862
common name: 2,3-dimethoxy-4-hydroxyxanthone
smiles: O=C3C1=CC(OC)=C(OC)C(O)=C1OC2=CC=CC=C23
part of metabolic class: Xanthone

15864
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15864
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15864
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15864
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15864
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15864
common name: 1,7-dimethoxy-2,3,8-trihydroxyxanthone
part of metabolic class: Xanthone

15868
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15868
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15868
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15868
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15868
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15868
common name: limonene
smiles: C(=C)(C)C1CCC(=CC1)C
part of metabolic class: Monoterpenoid

15871
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15871
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15871
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15871
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15871
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15871
common name: tricyclene
smiles: CC12C(C)(C)C3CC1C2C3

15874
type: Compound
has descriptors: 15874
is identified by: 15874
common name: 2-tridecanone
smiles: C(CCCCCCCC)CCC(=O)C

15876
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15876
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15876
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15876
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15876
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15876
common name: Sandaracopimaradiene
part of metabolic class: Diterpenoid

15878
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15878
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15878
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15878
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15878
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15878
common name: vinyl dodecanoate
smiles: C(=O)(CCCCCCCCCCC)OC=C

15881
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15881
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15881
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15881
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15881
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15881
common name: α-guaiene
part of metabolic class: Sesquiterpenoid

15884
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15884
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15884
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15884
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15884
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15884
common name: 3,7,7-trimethylbicyclo[3,1,1]-2-heptene
smiles: CC1(C)C2CC1C=CC2C

15887
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15887
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15887
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15887
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15887
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15887
common name: β-Ocimene
smiles: C\C(C)=C/C/C=C(C)/C=C
part of metabolic class: Monoterpenoid

15889
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15889
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15889
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15889
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15889
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15889
common name: β-Selinene
part of metabolic class: Sesquiterpenoid

15893
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15893
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15893
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15893
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15893
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15893
common name: δ-Cadinene
part of metabolic class: Sesquiterpenoid

15895
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15895
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15895
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15895
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15895
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15895
part of metabolic class: Lignoids

15897
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15897
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15897
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15897
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15897
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15897
part of metabolic class: Diterpenoid

15899
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15899
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15899
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15899
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15899
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15899
part of metabolic class: Diterpenoid

15907
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15907
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15907
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15907
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15907
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15907
common name: α-Selinene
part of metabolic class: Sesquiterpenoid

15912
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15912
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15912
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15912
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15912
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15912
common name: Longifolene
part of metabolic class: Sesquiterpenoid

15914
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15914
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15914
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15914
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15914
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15914
common name: α-Cadinol
part of metabolic class: Sesquiterpenoid

15916
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15916
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15916
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15916
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15916
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15916
common name: α-Gurjunene
part of metabolic class: Sesquiterpenoid

15918
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15918
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15918
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15918
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15918
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15918
common name: Globulol
part of metabolic class: Sesquiterpenoid

15920
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15920
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15920
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15920
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15920
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15920
common name: Ledol
part of metabolic class: Sesquiterpenoid

15922
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15922
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15922
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15922
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15922
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15922
common name: α-Himachalene
smiles: CC1(C)[C@@H]2[C@H](C(=C)CCC1)CCC(=C2)C
part of metabolic class: Sesquiterpenoid

15924
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15924
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15924
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15924
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15924
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15924
common name: α-Muurolene
part of metabolic class: Sesquiterpenoid

15926
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15926
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15926
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15926
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15926
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15926
common name: α-Ylangene
part of metabolic class: Sesquiterpenoid

15928
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15928
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15928
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15928
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15928
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15928
common name: β-Chamigrene
smiles: CC1([C@]2(CCC(C)=CC2)C(CCC1)=C)C
part of metabolic class: Sesquiterpenoid

15930
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15930
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15930
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15930
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15930
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15930
common name: epi-α-Muurolol
part of metabolic class: Sesquiterpenoid

15932
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15932
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15932
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15932
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15932
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15932
common name: Seychellene
part of metabolic class: Sesquiterpenoid

15934
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15934
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15934
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15934
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15934
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15934
common name: Cubenol
part of metabolic class: Sesquiterpenoid

15936
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15936
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15936
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15936
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15936
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15936
common name: γ-gurjunene
part of metabolic class: Sesquiterpenoid

15938
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15938
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15938
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15938
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15938
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15938
common name: Cubebol
part of metabolic class: Sesquiterpenoid

15940
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15940
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15940
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15940
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15940
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15940
common name: β-Acorenol
part of metabolic class: Sesquiterpenoid

15942
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15942
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15942
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15942
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15942
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15942
common name: Cembrene A
smiles: C(=C)(C)[C@@H]1CC/C(=C/CC/C(=C/CC/C(=C/C1)/C)/C)/C
part of metabolic class: Diterpenoid

15944
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15944
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15944
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15944
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15944
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15944
common name: γ-Cadinene
part of metabolic class: Sesquiterpenoid

15946
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15946
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15946
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15946
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15946
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15946
common name: β-Longipinene
smiles: C[C@]12C3[C@H](C1CCC3=C)C(CCC2)(C)C
part of metabolic class: Sesquiterpenoid

15948
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15948
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15948
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15948
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15948
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15948
common name: Epizonarene
part of metabolic class: Sesquiterpenoid

15950
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15950
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15950
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15950
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15950
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15950
common name: Cedrane diol
part of metabolic class: Sesquiterpenoid

15952
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15952
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15952
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15952
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15952
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15952
common name: 1-epi-Cubenol
part of metabolic class: Sesquiterpenoid

15954
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15954
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15954
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15954
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15954
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15954
common name: 24-methylenecycloartanol
part of metabolic class: Triterpenoid

15956
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15956
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15956
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15956
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15956
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15956
common name: 24-Methylene-26-hydroxycycloartan-3-one
part of metabolic class: Triterpenoid

15958
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15958
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15958
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15958
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15958
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15958
common name: N-Methyl-proline
smiles: C(=O)(O)[C@H]1N(C)CCC1
part of metabolic class: Pyrrolidine+alkaloid

15962
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15962
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15962
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15962
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15962
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15962
common name: (E)-3,4-Dimethoxycinnamic acid
smiles: O(C)c1c(OC)ccc(c1)/C=C/C(=O)O
part of metabolic class: Phenylpropanoids

15966
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15966
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15966
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15966
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15966
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15966
common name: O-Methylacutifolin
part of metabolic class: Quinoline+alkaloid

15968
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15968
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15968
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15968
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15968
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15968
common name: Acutifolin palmitate
part of metabolic class: Quinoline+alkaloid

15970
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15970
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15970
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15970
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15970
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15970
common name: Acutifolin
part of metabolic class: Quinoline+alkaloid

15972
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15972
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15972
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15972
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15972
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15972
common name: Acutifolidin
smiles: COC(c1cccc(OC)c1N2)=C(CC(O)C(C)=C)C2=O
part of metabolic class: Quinoline+alkaloid

15974
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15974
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15974
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15974
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15974
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15974
common name: Neoacutifolin
smiles: CN2c1c(OC)cccc1C(C3=C2OC(C(C)=C)C3)=O
part of metabolic class: Quinoline+alkaloid

15978
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15978
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15978
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15978
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15978
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15978
common name: (2S,3S)-6-O-Allyl-5,7-dimethoxy-2-(3',4',5'-trimethoxyphenyl)-3-methyl-2,3-dihydrobenzofuran
part of metabolic class: Lignoids

15982
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15982
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15982
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15982
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15982
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15982
common name: (7R)-1-allyl-4,8-dihydroxy-7-(7-methoxybenzo[d][1,3]dioxol-5-yl)-6-methylbicyclo[3.2.1]octan-3-one
part of metabolic class: Lignoids

15986
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15986
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15986
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15986
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15986
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15986
common name: (+)-aspidocarpine
part of metabolic class: Indole+alkaloid

15994
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15994
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15994
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15994
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15994
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15994
common name: Uleine
part of metabolic class: Indole+alkaloid

15996
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15996
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15996
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15996
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15996
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15996
common name: aspidoalbine
part of metabolic class: Indole+alkaloid

15998
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/15998
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/15998
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/15998
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/15998
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/15998
common name: lichexanthone
part of metabolic class: Xanthone

16000
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/16000
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/16000
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/16000
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/16000
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/16000
common name: 1,13-Dihydro-13-hydroxyuleine
part of metabolic class: Indole+alkaloid

16002
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/16002
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/16002
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/16002
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/16002
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/16002
common name: 3,6-dimethoxy-8-methyl-9-oxo-9H-xanthen-1-yl acetate
part of metabolic class: Xanthone

16008
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/16008
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/16008
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/16008
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/16008
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/16008
common name: Gnetin-C
smiles: Oc1c2[C@H]([C@@H](Oc2cc(c1)/C=C/c1ccc(cc1)O)c1ccc(cc1)O)c1cc(O)cc(c1)O
part of metabolic class: Phenylpropanoids

16014
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/16014
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/16014
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/16014
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/16014
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/16014
common name: Gnetin-E
part of metabolic class: Phenylpropanoids

16016
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/16016
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/16016
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/16016
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/16016
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/16016
common name: Gnetin-A
part of metabolic class: Phenylpropanoids

16018
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/16018
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/16018
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/16018
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/16018
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/16018
common name: Gnetin-B
part of metabolic class: Phenylpropanoids

16020
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/16020
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/16020
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/16020
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/16020
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/16020
common name: Gnetin-D
part of metabolic class: Phenylpropanoids

16025
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/16025
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/16025
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/16025
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/16025
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/16025
common name: Diallyl sulfide
smiles: S(CC=C)CC=C

16029
type: Compound
has descriptors: 16029
is identified by: 16029
common name: Allyl methyl disulfide
smiles: C(SSC)C=C

16031
type: Compound
has descriptors: 16031
is identified by: 16031
common name: Dithiacyclopentene
smiles: C1=CSSC1

16033
type: Compound
has descriptors: 16033
is identified by: 16033
common name: Allyl propyl disulfide
smiles: S(SCC=C)CCC

16035
type: Compound
has descriptors: 16035
is identified by: 16035
common name: Diallyl disulfide
smiles: S(SCC=C)CC=C

16037
type: Compound
has descriptors: 16037
is identified by: 16037
common name: Allyl methyl trisulfide
smiles: S(CC=C)SSC

16039
type: Compound
has descriptors: 16039
is identified by: 16039
common name: 3-vinyl-1,2-dithi-5-ene
smiles: C(=C)C1CC=CSS1

16041
type: Compound
has descriptors: 16041
is identified by: 16041
common name: 3-vinyl-1,2-dithi-4-ene
smiles: C(=C)C1C=CCSS1

16043
type: Compound
has descriptors: 16043
is identified by: 16043
common name: Allyl propyl trisulfide
smiles: S(SCCC)SCC=C

16045
type: Compound
has descriptors: 16045
is identified by: 16045
common name: Diallyl trisulfide
smiles: S(SCC=C)SCC=C

16047
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/16047
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/16047
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/16047
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/16047
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/16047
common name: Allyl methyl tetrasulfide
smiles: S(SSSC)CC=C

16049
type: Compound
has descriptors: 16049
is identified by: 16049
common name: Diallyl tetrasulfide
smiles: S(SSCC=C)SCC=C

16051
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/16051
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/16051
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/16051
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/16051
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/16051
common name: 1-(4'-Hydroxy-2'-methoxyphenyl)-3-(3'-hydroxy-4"-methoxyphenyl)-propane
smiles: C(CCc1cc(OC)cc(c1)O)c1cc(O)c(cc1)OC
part of metabolic class: Aromatic derivatives

16069
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/16069
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/16069
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/16069
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/16069
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/16069
common name: Methylisoeugenol
smiles: COc1cc(/C=C/C)ccc1OC
part of metabolic class: Phenylpropanoids

16071
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/16071
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/16071
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/16071
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/16071
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/16071
common name: n-Eicosane
smiles: C(CCCCCCCCCC)CCCCCCCCC

16073
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/16073
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/16073
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/16073
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/16073
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/16073
common name: Isoborneol
smiles: C[C@@]12C(C)(C)[C@@H](C[C@H]1O)CC2
part of metabolic class: Monoterpenoid

16075
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/16075
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/16075
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/16075
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/16075
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/16075
common name: n-Heptadecane
smiles: C(CCCCCCCC)CCCCCCCC

16077
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/16077
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/16077
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/16077
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/16077
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/16077
common name: trans-Anethole, t-anethole
smiles: C(=C\C)/c1ccc(cc1)OC
part of metabolic class: Phenylpropanoids

16083
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/16083
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/16083
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/16083
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/16083
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/16083
common name: Zoanthosterol; 4α-methyl-5α-ergosta-24(28)-en-3β-ol
part of metabolic class: Steroids

16085
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/16085
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/16085
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/16085
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/16085
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/16085
common name: Chalinasterol
part of metabolic class: Steroids

16089
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/16089
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/16089
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/16089
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/16089
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/16089
common name: Cholesterol
part of metabolic class: Steroids

16093
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/16093
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/16093
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/16093
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/16093
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/16093
common name: Eusiderin; rel-(2R,3R)-7-allyl-5-methoxy-2-(3,4,5-trimethoxyphenyl)-3-methylbenzodioxan
part of metabolic class: Lignoids

16097
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/16097
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/16097
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/16097
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/16097
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/16097
common name: Aurein; 2-(4-allyloxy-3,5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)propane
part of metabolic class: Lignoids

29812
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/29812
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/29812
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/29812
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/29812
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/29812
common name: 2,2'-Dihydroxy-4,4',6,6'-tetramethoxy-3,3'-dimethylbenzophenone
part of metabolic class: Benzophenone+derivatives

29818
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/29818
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/29818
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/29818
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/29818
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/29818
common name: (2R)-5,7,2'-Trihydroxy-3'-methoxy-6,8-dimethylflavanone
part of metabolic class: Flavanone

29823
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/29823
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/29823
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/29823
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/29823
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/29823
common name: (2R)-5,7,4'-Trihydroxy-8-methylflavanone
part of metabolic class: Flavanone

29827
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/29827
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/29827
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/29827
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/29827
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/29827
common name: (2S, 3S)-3,7,4'-Trihydroxy-5-methoxy-6-methylflavanone
part of metabolic class: Flavanone

29831
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/29831
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/29831
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/29831
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/29831
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/29831
common name: 2,2'-Diacetate-4,4',6,6'-tetramethoxy-3,3'-dimethylbenzophenone
part of metabolic class: Benzophenone+derivatives

29835
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/29835
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/29835
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/29835
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/29835
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/29835
common name: (2R)-5-Hydroxy-7,3',4'-trimethoxy-6,8-dimethylflavanone
part of metabolic class: Flavanone

29842
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/29842
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/29842
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/29842
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/29842
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/29842
common name: (2R)-7-Ethoxy-5,4'-dihydroxy-3'-methoxy-6,8-dimethylflavanone
part of metabolic class: Flavanone

29846
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/29846
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/29846
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/29846
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/29846
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/29846
common name: (2R)-7,4'-Diethoxy-5-hydroxy-3'-methoxy-6,8-dimethylflavanone
part of metabolic class: Flavanone

29850
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/29850
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/29850
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/29850
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/29850
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/29850
common name: (2R)-7,4'-Dibenzyl-5-hydroxy-3'-methoxy-6,8-dimethylflavanone
part of metabolic class: Flavanone

29854
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/29854
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/29854
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/29854
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/29854
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/29854
common name: (2R)-7,4'-Diacetate-5-hydroxy-3'-methoxy-6,8-dimethylflavanone
part of metabolic class: Flavanone

29858
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/29858
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/29858
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/29858
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/29858
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/29858
common name: (2R)-5,7,4'-Triacetate-3'-methoxy-6,8-dimethylflavanone
part of metabolic class: Flavanone

29862
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/29862
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/29862
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/29862
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/29862
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/29862
common name: (2R)-5-Hydroxy-7,4'-dimethoxy-8-methylflavanone
part of metabolic class: Flavanone

29867
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/29867
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/29867
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/29867
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/29867
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/29867
common name: (2R)-5-Hydroxy-7,4'-dimethoxy-6-methylflavanone
part of metabolic class: Flavanone

29873
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/29873
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/29873
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/29873
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/29873
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/29873
common name: (2S, 3S)-3,7,4'-Triacetate-5-methoxy-6-methylflavanone
part of metabolic class: Flavanone

29877
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/29877
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/29877
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/29877
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/29877
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/29877
common name: (2R)-5,7,4'-Trihydroxy-6-methylflavanone
part of metabolic class: Flavanone

29884
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/29884
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/29884
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/29884
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/29884
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/29884
common name: Eusiderin B
part of metabolic class: Lignoids

30075
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30075
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30075
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30075
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30075
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30075
common name: methyl 1α,6,8α,14β,30β-pentahydroxy-3-oxo-[3.3.1(10,2).1(1,4)]-tricyclomeliac-7-oate
part of metabolic class: Triterpenoid

30080
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30080
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30080
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30080
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30080
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30080
common name: methyl 1α-acetoxy-2β,3α,6,8α,14β-pentahydroxy-[4.2.1(10,30).1(1,4)]-tricyclomeliac-7-oate
part of metabolic class: Triterpenoid

30117
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30117
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30117
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30117
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30117
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30117
smiles: C(OC)c1c2c(CC(=C(C)C)C(C2=O)O)c(cc1)C
part of metabolic class: Sesquiterpenoid

30121
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30121
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30121
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30121
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30121
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30121
part of metabolic class: Sesquiterpenoid

30131
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30131
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30131
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30131
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30131
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30131
common name: tri-O-methylmoschatoline
part of metabolic class: Quinoline+alkaloid

30146
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30146
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30146
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30146
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30146
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30146
common name: (7S,8R,1'S,2'S,3'R)-1',2',3',4'-Tetrahydro-4'-oxo - 7.3'.8.1'-neolignan
part of metabolic class: Lignoids

30150
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30150
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30150
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30150
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30150
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30150
part of metabolic class: Lignoids

30154
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30154
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30154
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30154
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30154
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30154
part of metabolic class: Lignoids

30160
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30160
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30160
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30160
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30160
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30160
common name: 5,7-dihydroxy-8,3'-4'-trimethoxyisoflavone
part of metabolic class: Isoflavonoid

30166
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30166
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30166
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30166
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30166
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30166
common name: 8-O-methylretusin
part of metabolic class: Isoflavonoid

30172
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30172
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30172
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30172
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30172
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30172
common name: 7,3'-dihydroxy-8,4'-dimethoxyisoflavone
part of metabolic class: Isoflavonoid

30176
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30176
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30176
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30176
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30176
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30176
common name: 7-hydroxy-8,3',4'-trimethoxyisoflavone
part of metabolic class: Isoflavonoid

30180
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30180
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30180
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30180
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30180
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30180
common name: Naringenin
part of metabolic class: Flavanone

30188
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30188
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30188
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30188
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30188
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30188
common name: Pratensein
part of metabolic class: Isoflavonoid

30192
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30192
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30192
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30192
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30192
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30192
common name: 5,7,3'-trihydroxy-8,4'-dimethoxyisoflavone
part of metabolic class: Isoflavonoid

30196
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30196
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30196
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30196
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30196
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30196
common name: 5,7,3'-trihydroxy-6,4'-dimethoxyisoflavone
part of metabolic class: Isoflavonoid

30261
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30261
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30261
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30261
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30261
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30261
common name: Camphor
smiles: CC1(C(C)2C)CCC2CC1=O
part of metabolic class: Monoterpenoid

30267
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30267
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30267
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30267
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30267
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30267
common name: Camphene
smiles: CC1(C)C(C2CCC1C2)=C
part of metabolic class: Monoterpenoid

30297
type: Compound
has descriptors: 30297
is identified by: 30297
common name: Thymol
smiles: OC1=C(C(C)C)C=CC(C)=C1
part of metabolic class: Monoterpenoid

30349
type: Compound
has descriptors: 30349
is identified by: 30349
common name: Carvacrol
smiles: CC(C)C1=CC(O)=C(C)C=C1
part of metabolic class: Monoterpenoid

30356
type: Compound
has descriptors: 30356
is identified by: 30356
common name: Thymol acetate
smiles: CC1=CC(OC(C)=O)=C(C(C)C)C=C1
part of metabolic class: Monoterpenoid

30363
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30363
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30363
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30363
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30363
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30363
common name: O-methylthymol
smiles: CC1=CC(OC)=C(C(C)C)C=C1
part of metabolic class: Monoterpenoid

30382
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30382
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30382
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30382
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30382
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30382
common name: Carvacrol acetate
smiles: CC(C)C1=CC(OC(C)=O)=C(C)C=C1
part of metabolic class: Monoterpenoid

30678
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30678
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30678
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30678
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30678
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30678
common name: 7,2'-Dihydroxy-6,8-dimethyl-4',5'-methylenedioxyflavan
part of metabolic class: Flavonoids

30682
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30682
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30682
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30682
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30682
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30682
common name: 7,2'-Dihydroxy-5,8-dimethyl-4',5'-methylenedioxyflavan
smiles: Cc1c2c(CCC(O2)c2cc3c(cc2O)OCO3)c(cc1O)C
part of metabolic class: Flavonoids

30686
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30686
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30686
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30686
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30686
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30686
common name: 5,2'-Dihydroxy-7-methoxy-6,8-dimethyl-4',5'-methylenedioxyflavan
part of metabolic class: Flavonoids

30690
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30690
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30690
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30690
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30690
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30690
common name: 1-(2'-Hydroxy-4'-methoxy-5'-methylphenyl)-3-(2''-hydroxy-4'',5''-methylenedioxyphenyl)-propane
smiles: C(CCc1c(OC)cc(c(c1)C)O)c1cc2c(cc1O)OCO2
part of metabolic class: Flavonoids

30694
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30694
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30694
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30694
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30694
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30694
common name: 2',4'-Diacetate-4,6'-dimethoxydihydrochalcone
part of metabolic class: Chalcones

30698
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30698
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30698
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30698
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30698
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30698
common name: 2'-hydroxy-4'-methoxy-4,6'-dimethoxydihydrochalcone
part of metabolic class: Chalcones

30702
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30702
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30702
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30702
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30702
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30702
common name: 2'-acetate-4'-methoxy-4,6'-dimethoxydihydrochalcone
part of metabolic class: Chalcones

30716
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30716
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30716
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30716
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30716
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30716
part of metabolic class: Lignoids

30720
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30720
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30720
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30720
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30720
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30720
part of metabolic class: Lignoids

30724
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30724
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30724
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30724
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30724
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30724
common name: Macrophyllin B
part of metabolic class: Lignoids

30731
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30731
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30731
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30731
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30731
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30731
part of metabolic class: Lignoids

30735
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30735
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30735
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30735
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30735
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30735
part of metabolic class: Lignoids

30739
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30739
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30739
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30739
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30739
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30739
part of metabolic class: Lignoids

30744
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30744
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30744
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30744
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30744
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30744
common name: (6aR,11aR)-2,8-Dihydroxy-3,9-dimehtoxypterocarpan
part of metabolic class: Isoflavonoid

30750
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30750
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30750
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30750
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30750
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30750
common name: (6aR,11aR)-2,8-Dihydroxy-3,9,10-trimehtoxypterocarpan
part of metabolic class: Isoflavonoid

30754
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30754
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30754
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30754
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30754
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30754
common name: (6aR,11aR)-8-Hydroxy-3,4,9,10-tetramehtoxypterocarpan
part of metabolic class: Isoflavonoid

30758
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30758
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30758
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30758
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30758
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30758
common name: (6aR,11aR)-2,8-Dihydroxy-3,4,9,10-tetramehtoxypterocarpan
part of metabolic class: Isoflavonoid

30762
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30762
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30762
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30762
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30762
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30762
common name: 8-Hydroxy-3,5-dimethyl-3,4-dihydroisocoumarin
smiles: Cc1c2c(C(=O)OC(C2)C)c(cc1)O
part of metabolic class: Coumarin

30766
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30766
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30766
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30766
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30766
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30766
common name: 5-Chloro-8-hydroxy-6-methoxy-3-methylisocoumarin
smiles: Oc1cc(OC)c(Cl)c(C=C(C)O2)c1C2=O
part of metabolic class: Coumarin

30774
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30774
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30774
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30774
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30774
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30774
common name: 7-Chloro-8-hydroxy-6-methoxy-3-methylisocoumarin
smiles: Oc1c(Cl)c(OC)cc(C=C(C)O2)c1C2=O
part of metabolic class: Coumarin

30778
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30778
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30778
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30778
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30778
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30778
common name: 5-Hydroxy-7,8-dimethoxy-2-methylchromone
smiles: COc1c(OC)cc(O)c2c1OC(C)=CC2=O
part of metabolic class: Chromone

30784
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30784
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30784
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30784
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30784
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30784
common name: 7-(3-Methyl-2-butenylloxy)-5,6-methylenedioxycoumarin
smiles: O=C2OC1=CC(OC/C=C(C)/C)=C3C(OCO3)=C1C=C2
part of metabolic class: Coumarin

30790
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30790
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30790
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30790
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30790
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30790
smiles: O=C2OC1=CC(OCC3OC(C)3C)=C(OC)C=C1C=C2
part of metabolic class: Coumarin

30794
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30794
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30794
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30794
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30794
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30794
part of metabolic class: Coumarin

30801
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30801
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30801
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30801
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30801
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30801
common name: 7-(2,3-Dihydroxy-3-methylbutylloxy)-5,6-methylenedioxy-coumarin
part of metabolic class: Coumarin

30806
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30806
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30806
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30806
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30806
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30806
part of metabolic class: Coumarin

30812
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30812
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30812
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30812
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30812
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30812
smiles: O=C2OC1=C(OC)C(OC/C=C(C)\C)=C(C=C1C=C2)OC
part of metabolic class: Coumarin

30816
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30816
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30816
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30816
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30816
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30816
common name: 2',3'-Epoxypuberulin
part of metabolic class: Coumarin

30822
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30822
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30822
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30822
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30822
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30822
common name: Erythrartine N-oxide
smiles: CO[C@H]4C=CC3=CC[N@+]2([O-])C[C@H](O)C1=CC(OC)=C(OC)C=C1[C@@]23C4
part of metabolic class: Alkaloids

30828
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30828
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30828
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30828
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30828
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30828
common name: Erysotrine-N-oxide
smiles: CO[C@H]4C=CC3=CC[N@+]2([O-])CCC1=CC(OC)=C(OC)C=C1[C@@]23C4
part of metabolic class: Alkaloids

30832
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30832
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30832
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30832
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30832
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30832
common name: Hypaphorine
smiles: [O-]C([C@@H]([N@+](C)(C)C)CC2=CNC1=CC=CC=C12)=O
part of metabolic class: Indole+alkaloid

30836
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30836
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30836
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30836
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30836
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30836
common name: Erysotrine
part of metabolic class: Alkaloids

30840
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30840
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30840
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30840
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30840
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30840
common name: Erythrartine
part of metabolic class: Alkaloids

30844
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30844
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30844
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30844
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30844
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30844
common name: O-Methyl-erythrartine-N-oxide
part of metabolic class: Alkaloids

30848
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30848
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30848
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30848
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30848
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30848
common name: Erythristemine
part of metabolic class: Alkaloids

30862
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30862
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30862
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30862
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30862
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30862
common name: Humirianthenolide C
part of metabolic class: Diterpenoid

30866
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30866
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30866
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30866
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30866
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30866
common name: Humirianthenolide F
part of metabolic class: Diterpenoid

30870
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30870
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30870
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30870
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30870
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30870
common name: Humirianthenolide E
part of metabolic class: Diterpenoid

30874
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30874
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30874
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30874
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30874
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30874
common name: Humirianthenolide D
part of metabolic class: Diterpenoid

30878
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30878
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30878
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30878
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30878
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30878
common name: Humirianthenolide B
part of metabolic class: Diterpenoid

30882
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30882
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30882
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30882
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30882
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30882
common name: Humirianthenolide A
part of metabolic class: Diterpenoid

30886
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30886
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30886
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30886
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30886
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30886
part of metabolic class: Diterpenoid

30890
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30890
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30890
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30890
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30890
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30890
part of metabolic class: Diterpenoid

30894
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30894
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30894
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30894
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30894
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30894
part of metabolic class: Diterpenoid

30898
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30898
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30898
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30898
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30898
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30898
part of metabolic class: Diterpenoid

30902
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30902
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30902
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30902
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30902
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30902
part of metabolic class: Diterpenoid

30906
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30906
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30906
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30906
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30906
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30906
part of metabolic class: Diterpenoid

30913
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30913
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30913
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30913
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30913
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30913
common name: 4-(3-(5-methoxybenzo[d][1,3]dioxol-6-yl)propyl)benzene-1,3-diol
part of metabolic class: Flavonoids

30917
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30917
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30917
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30917
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30917
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30917
common name: 5-methoxy-2-(3-(5-methoxybenzo[d][1,3]dioxol-6-yl)propyl)phenol
part of metabolic class: Flavonoids

30921
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30921
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30921
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30921
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30921
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30921
common name: 4-(3-(5-hydroxybenzo[d][1,3]dioxol-6-yl)propyl)-2,6-dimethylbenzene-1,3-diol
part of metabolic class: Flavonoids

30925
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30925
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30925
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30925
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30925
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30925
common name: 6-(3-(2-hydroxy-4-methoxy-5-methylphenyl)propyl)benzo[d][1,3]dioxol-5-ol
part of metabolic class: Flavonoids

30935
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30935
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30935
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30935
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30935
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30935
common name: Cecilin; 1-p-hydroxybenzyl-6-methoxy-β-carboline
part of metabolic class: Alkaloids

30938
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30938
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30938
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30938
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30938
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30938
common name: Piplartine-dimer A
part of metabolic class: Alkaloids

30969
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30969
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30969
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30969
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30969
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30969
common name: Physcion
part of metabolic class: Aromatic derivatives

30973
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30973
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30973
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30973
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30973
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30973
common name: Vismiaquinone
smiles: COC(C=C1C(C3=C2C(O)=CC(C)=C3)=O)=C(/C=C/C(C)C)C(O)=C1C2=O
part of metabolic class: Aromatic derivatives

30977
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30977
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30977
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30977
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30977
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30977
common name: Vismiaquinone B
part of metabolic class: Aromatic derivatives

30990
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/30990
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/30990
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/30990
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/30990
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/30990
common name: isopiperlonguminine
smiles: O=C(NCC(C)C)/C=C\C=C/C1=CC(OCO2)=C2C=C1
part of metabolic class: Alkaloids

31000
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31000
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31000
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31000
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31000
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31000
common name: isocorcovadine
smiles: O=C(NCC(OC(C)=O)(C)C)/C=C\C=C/C1=CC(OCO2)=C2C=C1
part of metabolic class: Alkaloids

31007
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31007
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31007
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31007
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31007
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31007
common name: corcovadine
smiles: CC(OC(C)(CNC(/C=C/C=C/c1cc2c(OCO2)cc1)=O)C)=O
part of metabolic class: Alkaloids

31012
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31012
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31012
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31012
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31012
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31012
common name: Piperic acid N-(2-hydroxy-isobutyl)-amide
smiles: CC(O)(CNC(/C=C/C=C/c1cc2c(OCO2)cc1)=O)C
part of metabolic class: Alkaloids

31016
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31016
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31016
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31016
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31016
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31016
common name: Piperovatine
smiles: COc1ccc(C/C=C/C=C/C(NCC(C)C)=O)cc1
part of metabolic class: Alkaloids

31034
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31034
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31034
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31034
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31034
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31034
common name: Benzyl 2-methoxybenzoate
smiles: C(=O)(OCc1ccccc1)c1c(OC)cccc1
part of metabolic class: Aromatic derivatives

31038
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31038
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31038
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31038
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31038
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31038
common name: Benzyl 2,6-dimethoxybenzoate
smiles: C(=O)(OCc1ccccc1)c1c(OC)cccc1OC
part of metabolic class: Aromatic derivatives

31045
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31045
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31045
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31045
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31045
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31045
common name: Ferrearin-A
part of metabolic class: Lignoids

31049
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31049
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31049
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31049
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31049
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31049
common name: Ferrearin-B
part of metabolic class: Lignoids

31053
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31053
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31053
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31053
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31053
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31053
common name: (Δ8')-3,3',5'-Trimethoxy-4,5-methylenedioxy-1',4',5',6'-tetrahydro-4'-oxo-7.O.2',8,1'-neolignan
part of metabolic class: Lignoids

31057
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31057
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31057
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31057
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31057
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31057
common name: (Δ8')-3',5'-Dimethoxy-3,4-methylenedioxy-1',4',5',6'-tetrahydro-4'-oxo-7.O.2',8,1'-neolignan
part of metabolic class: Lignoids

31061
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31061
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31061
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31061
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31061
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31061
common name: (Δ8')-2',4'-Dihydroxy-3,3',5'-trimethoxy-4,5-methylenedioxy-1',2',3',4',5',6'-hexahydroneolignan
part of metabolic class: Lignoids

31065
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31065
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31065
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31065
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31065
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31065
part of metabolic class: Lignoids

31133
type: Compound
has descriptors: 31133
is identified by: 31133
common name: n-dodecane
smiles: CCCCCCCCCCCC

31145
type: Compound
has descriptors: 31145
is identified by: 31145
common name: 1-dodecene
smiles: CCCCCCCCCCC=C

31151
type: Compound
has descriptors: 31151
is identified by: 31151
common name: n-hexadecane
smiles: CCCCCCCCCCCCCCCC

31156
type: Compound
has descriptors: 31156
is identified by: 31156
common name: n-octadecane
smiles: CCCCCCCCCCCCCCCCCC

31161
type: Compound
has descriptors: 31161
is identified by: 31161
common name: n-tridecane
smiles: CCCCCCCCCCCCC

31168
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31168
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31168
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31168
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31168
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31168
common name: n-tetradecane
smiles: CCCCCCCCCCCCCC

31175
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31175
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31175
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31175
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31175
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31175
common name: n-pentadecane
smiles: CCCCCCCCCCCCCCC

31182
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31182
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31182
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31182
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31182
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31182
common name: 1-tetradecene
smiles: C=CCCCCCCCCCCCC

31187
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31187
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31187
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31187
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31187
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31187
common name: 1-tridecene
smiles: C=CCCCCCCCCCCC

31193
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31193
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31193
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31193
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31193
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31193
common name: 1-pentadecene
smiles: C=CCCCCCCCCCCCCC

31198
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31198
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31198
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31198
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31198
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31198
common name: 1-nonene
smiles: C=CCCCCCCC

31204
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31204
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31204
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31204
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31204
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31204
common name: n-decane
smiles: CCCCCCCCCC

31210
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31210
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31210
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31210
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31210
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31210
common name: n-heptane
smiles: CCCCCCC

31216
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31216
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31216
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31216
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31216
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31216
common name: 1-undecene
smiles: C=CCCCCCCCCC

31222
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31222
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31222
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31222
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31222
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31222
common name: 1-decene
smiles: C=CCCCCCCCC

31228
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31228
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31228
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31228
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31228
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31228
common name: n-undecane
smiles: CCCCCCCCCCC

31234
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31234
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31234
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31234
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31234
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31234
common name: n-hexane
smiles: CCCCCC

31239
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31239
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31239
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31239
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31239
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31239
common name: n-octane
smiles: CCCCCCCC

31245
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31245
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31245
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31245
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31245
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31245
common name: 1-octene
smiles: C=CCCCCCC

31250
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31250
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31250
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31250
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31250
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31250
common name: n-nonane
smiles: CCCCCCCCC

31256
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31256
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31256
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31256
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31256
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31256
common name: 1-hexene
smiles: C=CCCCC

31260
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31260
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31260
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31260
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31260
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31260
common name: 1-heptene
smiles: C=CCCCCC

31377
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31377
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31377
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31377
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31377
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31377
common name: methylcyclohexane
smiles: CC1CCCCC1

31381
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31381
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31381
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31381
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31381
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31381
common name: ethylcyclohexane
smiles: CCC1CCCCC1

31385
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31385
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31385
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31385
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31385
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31385
common name: n-propylcyclohexane
smiles: CCCC1CCCCC1

31389
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31389
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31389
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31389
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31389
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31389
common name: n-butylcyclohexane
smiles: CCCCC1CCCCC1

31393
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31393
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31393
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31393
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31393
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31393
common name: n-octylcyclopentane
smiles: CCCCCCCCC1CCCC1

31399
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31399
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31399
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31399
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31399
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31399
common name: n-nonylcyclohexane
smiles: CCCCCCCCCC1CCCCC1

31403
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31403
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31403
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31403
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31403
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31403
common name: n-amylcyclopentane
smiles: CCCCCC1CCCC1

31407
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31407
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31407
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31407
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31407
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31407
common name: n-hexylcyclohexane
smiles: CCCCCCC1CCCCC1

31411
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31411
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31411
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31411
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31411
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31411
common name: methylcyclohexene
smiles: CC1=CCCCC1

31415
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31415
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31415
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31415
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31415
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31415
common name: ethylcyclopentene
smiles: CCC1=CCCC1

31419
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31419
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31419
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31419
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31419
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31419
common name: n-hexylcyclopentane
smiles: CCCCCCC1CCCC1

31423
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31423
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31423
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31423
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31423
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31423
common name: ethylcyclohexene
smiles: CCC1=CCCCC1

31427
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31427
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31427
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31427
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31427
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31427
common name: n-propylcyclohexene
smiles: CCCC1=CCCCC1

31431
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31431
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31431
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31431
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31431
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31431
common name: n-butylcyclohexene
smiles: CCCCC1=CCCCC1

31435
type: Compound
has descriptors: 31435
is identified by: 31435
common name: n-hexylcyclohexene
smiles: CCCCCCC1=CCCCC1

31439
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31439
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31439
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31439
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31439
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31439
common name: n-amylcyclohexene
smiles: CCCCCC1=CCCCC1

31443
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31443
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31443
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31443
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31443
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31443
common name: capric acid
smiles: OC(CCCCCCCCC)=O
part of metabolic class: Linear+Polyketide

31447
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31447
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31447
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31447
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31447
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31447
common name: lauric acid
smiles: OC(CCCCCCCCCCC)=O
part of metabolic class: Linear+Polyketide

31452
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31452
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31452
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31452
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31452
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31452
common name: myristic acid
smiles: OC(CCCCCCCCCCCCC)=O
part of metabolic class: Linear+Polyketide

31457
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31457
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31457
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31457
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31457
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31457
common name: oleic acid
smiles: OC(CCCCCCC/C=C\CCCCCCCC)=O
part of metabolic class: Linear+Polyketide

31463
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31463
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31463
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31463
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31463
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31463
common name: linoleic acid
smiles: OC(CCCCCCC/C=C\C/C=C\CCCCC)=O
part of metabolic class: Linear+Polyketide

31493
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31493
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31493
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31493
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31493
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31493
common name: methoxycanellin-A
part of metabolic class: Lignoids

31497
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31497
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31497
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31497
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31497
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31497
part of metabolic class: Lignoids

31501
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31501
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31501
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31501
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31501
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31501
part of metabolic class: Lignoids

31505
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31505
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31505
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31505
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31505
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31505
part of metabolic class: Lignoids

31509
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31509
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31509
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31509
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31509
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31509
part of metabolic class: Lignoids

31513
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31513
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31513
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31513
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31513
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31513
part of metabolic class: Lignoids

31518
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31518
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31518
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31518
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31518
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31518
common name: Chrysophyllin A
part of metabolic class: Lignoids

31524
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31524
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31524
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31524
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31524
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31524
common name: Chrysophyllin B
part of metabolic class: Lignoids

31528
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31528
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31528
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31528
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31528
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31528
part of metabolic class: Lignoids

31607
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31607
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31607
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31607
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31607
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31607
common name: galbacin
part of metabolic class: Lignoids

31657
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31657
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31657
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31657
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31657
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31657
common name: Brassicasterol
part of metabolic class: Steroids

31663
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31663
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31663
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31663
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31663
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31663
common name: 22,23-dihydrobrassicasterol
part of metabolic class: Steroids

31669
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31669
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31669
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31669
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31669
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31669
common name: 24-cholesta-5,22(E)-dien-3β-ol
part of metabolic class: Steroids

31677
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31677
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31677
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31677
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31677
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31677
common name: 24-nor-cholesta-5,22(E)-dien-3β-ol
part of metabolic class: Steroids

31681
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31681
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31681
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31681
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31681
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31681
common name: Gorgosterol
part of metabolic class: Steroids

31686
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31686
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31686
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31686
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31686
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31686
common name: 1-(2',6'-Dihydroxyphenyl)-11-phenyl-undecan-1-one
part of metabolic class: Lignoids

31692
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31692
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31692
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31692
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31692
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31692
common name: (2R,3R,4S)-4-Hydroxy-2,3-dimethyl-6,7-dimethoxy-4-piperonyl-1-tetralone
part of metabolic class: Lignoids

31696
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31696
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31696
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31696
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31696
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31696
common name: (2R,3S,4R)-6,7-Dimethoxy-2,3-dimethyl-4-piperonyl-1-tetralone
part of metabolic class: Lignoids

31700
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31700
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31700
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31700
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31700
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31700
common name: (2R,3S,4R)-4-Hydroxy-2,3-dimethyl-5,6-methylenedioxy-4-piperonyl-1-tetralone
part of metabolic class: Lignoids

31704
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31704
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31704
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31704
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31704
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31704
part of metabolic class: Lignoids

31708
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31708
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31708
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31708
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31708
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31708
part of metabolic class: Lignoids

31712
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31712
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31712
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31712
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31712
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31712
part of metabolic class: Lignoids

31716
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31716
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31716
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31716
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31716
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31716
part of metabolic class: Lignoids

31720
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31720
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31720
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31720
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31720
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31720
common name: 6,7- Dimethoxy-2,3-dimethyl-4-piperonyl-1-naphthol
part of metabolic class: Lignoids

31733
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31733
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31733
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31733
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31733
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31733
common name: Xambioona
part of metabolic class: Flavanone

31741
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31741
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31741
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31741
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31741
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31741
common name: 7-O-γ,γ- dimethylallyl-8-methoxy-3',4'-dioxymethyleneisoflavone
smiles: O=C2C1=CC=C(OC/C=C(C)/C)C(OC)=C1OC=C2C3=CC=C(OCO4)C4=C3
part of metabolic class: Isoflavonoid

31745
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31745
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31745
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31745
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31745
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31745
common name: 7-O-γ,γ-dimethylallyl-3'-hydroxy-4'-methoxyisoflavone
smiles: O=C2C1=CC=C(OC/C=C(C)/C)C=C1OC=C2C3=CC(O)=C(OC)C=C3
part of metabolic class: Isoflavonoid

31750
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31750
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31750
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31750
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31750
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31750
common name: 7-O-γ,γ-dimethylallyl-3',4'-dimethoxyisoflavone
smiles: O=C2C1=CC=C(OC/C=C(C)/C)C=C1OC=C2C3=CC(OC)=C(OC)C=C3
part of metabolic class: Isoflavonoid

31755
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31755
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31755
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31755
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31755
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31755
common name: 7-O-γ,γ-dimethylallyl-3'-acetate-4'-methoxyisoflavone
smiles: O=C2C1=CC=C(OC/C=C(C)/C)C=C1OC=C2C3=CC(OC(C)=O)=C(OC)C=C3
part of metabolic class: Isoflavonoid

31818
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31818
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31818
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31818
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31818
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31818
common name: 2-Hydroxy-4,5-dimethoxyallylbenzene
smiles: O(C)c1c(OC)cc(c(c1)CC=C)O
part of metabolic class: Aromatic derivatives

31824
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31824
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31824
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31824
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31824
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31824
common name: Lancilin
part of metabolic class: Lignoids

31828
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31828
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31828
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31828
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31828
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31828
common name: Lancifolin A
part of metabolic class: Lignoids

31832
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31832
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31832
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31832
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31832
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31832
common name: Lancifolin B
part of metabolic class: Lignoids

31836
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31836
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31836
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31836
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31836
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31836
common name: Lancifolin C
part of metabolic class: Lignoids

31840
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31840
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31840
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31840
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31840
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31840
common name: Lancifolin D
part of metabolic class: Lignoids

31844
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31844
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31844
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31844
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31844
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31844
common name: Lancifolin E
part of metabolic class: Lignoids

31848
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31848
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31848
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31848
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31848
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31848
common name: Lancifolin F
part of metabolic class: Lignoids

31852
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31852
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31852
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31852
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31852
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31852
common name: (8R)-4'-Hydroxy-5'-methoxy-3,4-methylenedioxy-8.3'-neolignan
part of metabolic class: Lignoids

31856
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31856
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31856
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31856
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31856
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31856
common name: (8R)-Δ(8')-6'-Hydroxy-3,4,4'-trimethoxy-8.3'-neolignan
part of metabolic class: Lignoids

31860
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31860
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31860
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31860
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31860
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31860
common name: (8R)-Δ(8')-6'-Hydroxy-4'-methoxy-3,4-methylenedioxy-8.3'-neolignan
part of metabolic class: Lignoids

31900
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31900
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31900
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31900
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31900
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31900
common name: Velloziolone
part of metabolic class: Diterpenoid

31905
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31905
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31905
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31905
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31905
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31905
part of metabolic class: Diterpenoid

31911
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31911
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31911
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31911
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31911
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31911
common name: Compactol
part of metabolic class: Diterpenoid

31915
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31915
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31915
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31915
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31915
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31915
common name: 11β-hydroxy-7-oxopimar-8(9),15-diene
part of metabolic class: Diterpenoid

31919
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31919
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31919
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31919
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31919
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31919
common name: 7,11-dioxopimar-8(9),15-diene
part of metabolic class: Diterpenoid

31923
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31923
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31923
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31923
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31923
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31923
common name: 12β-hydroxy-7,11-dioxopimar-8(9),15-diene
part of metabolic class: Diterpenoid

31927
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31927
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31927
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31927
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31927
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31927
common name: Compactotriol
part of metabolic class: Diterpenoid

31931
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31931
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31931
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31931
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31931
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31931
common name: 12β-hydroxy-7-oxopimar-8(9),15-diene
part of metabolic class: Diterpenoid

31940
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31940
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31940
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31940
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31940
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31940
part of metabolic class: Diterpenoid

31944
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31944
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31944
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31944
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31944
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31944
part of metabolic class: Diterpenoid

31948
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31948
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31948
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31948
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31948
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31948
part of metabolic class: Diterpenoid

31952
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31952
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31952
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31952
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31952
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31952
part of metabolic class: Diterpenoid

31956
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31956
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31956
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31956
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31956
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31956
part of metabolic class: Diterpenoid

31960
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31960
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31960
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31960
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31960
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31960
part of metabolic class: Diterpenoid

31964
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/31964
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/31964
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/31964
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/31964
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/31964
part of metabolic class: Diterpenoid

32023
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32023
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32023
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32023
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32023
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32023
common name: 8-Methoxycanthin-6-one
smiles: O=C4N2C1=C(C=C4)N=CC=C1C3=C2C=C(OC)C=C3
part of metabolic class: Alkaloids

32031
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32031
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32031
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32031
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32031
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32031
common name: 3-Methoxycanthin-2,6-dione
part of metabolic class: Alkaloids

32060
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32060
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32060
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32060
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32060
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32060
common name: 2-Senecionyl-4-(1-hydroxyethyl)-phenol
smiles: C(=O)(C=C(C)C)c1cc(C(C)O)ccc1O
part of metabolic class: Aromatic derivatives

32065
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32065
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32065
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32065
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32065
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32065
common name: 1,1'-Bis-[2-senecionyl-4-(1-ethyl)-phenoxy]ether
part of metabolic class: Aromatic derivatives

32070
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32070
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32070
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32070
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32070
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32070
common name: 2-Senecionyl-4-(1-acetoxyethyl)-phenol
smiles: C(=O)(C=C(C)C)c1cc(C(OC(=O)C)C)ccc1O
part of metabolic class: Aromatic derivatives

32077
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32077
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32077
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32077
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32077
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32077
common name: 2-Senecionyl-4-(1-acetylsarracinoyloxyethyl)-phenol
smiles: C(=O)(C=C(C)C)c1cc(C(OC(=O)/C(=C\C)/COC(=O)C)C)ccc1O
part of metabolic class: Aromatic derivatives

32081
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32081
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32081
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32081
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32081
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32081
common name: 2-(3-Methyl-3-hydroxybutanoyl-1)-4-(1-hydroxyethyl)-phenol
smiles: C(=O)(CC(C)(C)O)c1cc(C(C)O)ccc1O
part of metabolic class: Aromatic derivatives

32086
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32086
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32086
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32086
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32086
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32086
common name: 2-Senecionyl-4-vinylphenol
smiles: C(=O)(C=C(C)C)c1cc(C=C)ccc1O
part of metabolic class: Aromatic derivatives

32090
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32090
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32090
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32090
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32090
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32090
common name: 6-Hydroxy-2,2-dimethylchroman-4-one
smiles: O=C1c2c(OC(C1)(C)C)ccc(c2)O
part of metabolic class: Chromanone

32094
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32094
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32094
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32094
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32094
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32094
common name: Acetylsarracinic acid
smiles: C/C=C(C(O)=O)/COC(C)=O

32419
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32419
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32419
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32419
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32419
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32419
common name: (3R)-5-Formyl-8-hydroxy-3-methyl-3,4-dihydroisocoumarin
smiles: C(=O)c1c2c(C(=O)O[C@@H](C2)C)c(cc1)O
part of metabolic class: Coumarin

32447
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32447
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32447
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32447
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32447
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32447
common name: (3R)-S-Carboxy-8-hydroxy-3-methyl-3,4-dihydroisocoumarin
smiles: C(=O)(O)c1c2c(C(=O)O[C@@H](C2)C)c(cc1)O
part of metabolic class: Coumarin

32455
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32455
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32455
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32455
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32455
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32455
common name: (3R)-8-Hydroxy-5-methoxy-3-methyl-3,4-dihydroisocoumarin
smiles: O(C)c1c2c(C(=O)O[C@@H](C2)C)c(cc1)O
part of metabolic class: Coumarin

32471
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32471
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32471
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32471
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32471
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32471
common name: (3R)-8-Hydroxy-6-methoxy-3,5-dimethyl-3,4 -dihydroisocoumarin
smiles: Oc1c2c(c(c(c1)OC)C)C[C@H](OC2=O)C
part of metabolic class: Coumarin

32488
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32488
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32488
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32488
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32488
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32488
common name: (3R)-8-Hydroxy-6,7-dimethoxy-3,5-dimethyl-3,4-dihydroisocoumarin
smiles: Cc1c2c(c(c(c1OC)OC)O)C(=O)O[C@@H](C2)C
part of metabolic class: Coumarin

32493
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32493
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32493
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32493
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32493
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32493
common name: 6-Formyl-7-hydroxy-5-methoxy-4-methylphthalide
smiles: Cc1c2c(c(c(c1OC)C=O)O)C(=O)OC2
part of metabolic class: Aromatic derivatives

32523
type: Compound
has descriptors: 32523
is identified by: 32523
common name: surinamensin
part of metabolic class: Lignoids

32527
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32527
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32527
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32527
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32527
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32527
common name: virolin
part of metabolic class: Lignoids

32535
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32535
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32535
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32535
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32535
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32535
common name: Oxosurinamensin; 1-(3,4,5-Trimethoxyphenyl)-2-[2-methoxy-4-(E)-propenyl-phenoxy]propan-1-one
smiles: C(=O)(C(Oc1c(OC)cc(cc1)/C=C/C)C)c1cc(OC)c(c(c1)OC)OC
part of metabolic class: Lignoids

32539
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32539
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32539
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32539
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32539
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32539
common name: 1-(4'-hydroxy-2'-methoxyphenyl)-3-(4"-hydroxy-3"-methoxyphenyl)-propan
smiles: C(CCc1cc(OC)c(cc1)O)c1c(OC)cc(cc1)O
part of metabolic class: Flavonoids

32545
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32545
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32545
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32545
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32545
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32545
common name: spiroelliptin; spiro-[3-Methoxy-2,5-cyclohexadien-1,1'-6',7'-dihydroxy-5'-methoxy-1',2',3',4'-tetrahydronaphtalen]-4-one
part of metabolic class: Aromatic derivatives

32549
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32549
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32549
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32549
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32549
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32549
common name: (+-)-7,4'-dihydroxy-3'-methoxyflavan
smiles: O(C)c1cc(C2Oc3c(CC2)ccc(c3)O)ccc1O
part of metabolic class: Flavonoids

32587
type: Compound
has descriptors: 32587
is identified by: 32587
common name: (3R)-8-Hydroxy-3,7-dimethyl-3,4-dihydroisocoumarin
smiles: Oc1c2c(C[C@@H](C)OC2=O)ccc1C
part of metabolic class: Coumarin

32630
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32630
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32630
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32630
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32630
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32630
common name: 2,4,5-trimethoxystyrene
smiles: C(=C)c1c(OC)cc(c(c1)OC)OC
part of metabolic class: Aromatic derivatives

32634
type: Compound
has descriptors: 32634
is identified by: 32634
common name: Oxo-O-methylpukateine; 11-methoxy-1,2-methylenedioxyoxoaprophine
part of metabolic class: Alkaloids

32638
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32638
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32638
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32638
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32638
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32638
common name: 11-hydroxy-1,2-methylenedioxyoxoaporphine
smiles: Oc1c2c3c4c(C(=O)c2ccc1)nccc4cc1c3OCO1
part of metabolic class: Alkaloids

32657
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32657
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32657
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32657
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32657
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32657
common name: Rubranine
part of metabolic class: Chalcones

32668
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32668
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32668
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32668
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32668
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32668
common name: ent-11α-hydroxy kaur-16-ene
part of metabolic class: Diterpenoid

32674
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32674
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32674
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32674
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32674
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32674
common name: ent-9β-hydroxy kaur-16-ene
part of metabolic class: Diterpenoid

32678
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32678
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32678
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32678
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32678
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32678
common name: ent-9β,11α-dihydroxy kaur-16-ene
part of metabolic class: Diterpenoid

32682
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32682
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32682
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32682
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32682
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32682
part of metabolic class: Diterpenoid

32686
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32686
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32686
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32686
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32686
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32686
part of metabolic class: Diterpenoid

32690
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32690
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32690
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32690
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32690
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32690
part of metabolic class: Diterpenoid

32694
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32694
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32694
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32694
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32694
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32694
part of metabolic class: Diterpenoid

32698
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32698
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32698
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32698
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32698
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32698
part of metabolic class: Diterpenoid

32732
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32732
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32732
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32732
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32732
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32732
common name: Epoxycorcovadin
part of metabolic class: Diterpenoid

32738
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32738
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32738
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32738
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32738
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32738
part of metabolic class: Diterpenoid

32742
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32742
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32742
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32742
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32742
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32742
smiles: O=C1C=C(OC)C=C(N2CCCCC2)O1
part of metabolic class: Aromatic derivatives

32746
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32746
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32746
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32746
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32746
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32746
common name: Epoxyvellozin
part of metabolic class: Diterpenoid

32750
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32750
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32750
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32750
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32750
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32750
part of metabolic class: Diterpenoid

32754
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32754
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32754
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32754
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32754
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32754
part of metabolic class: Diterpenoid

32759
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32759
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32759
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32759
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32759
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32759
part of metabolic class: Diterpenoid

32766
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32766
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32766
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32766
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32766
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32766
common name: Velloziolide
part of metabolic class: Diterpenoid

32826
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32826
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32826
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32826
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32826
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32826
common name: Vellozone
part of metabolic class: Triterpenoid

32832
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32832
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32832
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32832
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32832
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32832
common name: Vellozone derivative
part of metabolic class: Triterpenoid

32903
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32903
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32903
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32903
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32903
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32903
common name: Benzaldehyde
smiles: C(=O)c1ccccc1
part of metabolic class: Aromatic derivatives

32909
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/32909
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/32909
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/32909
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/32909
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/32909
common name: 3,5,7-tri-O-methylgalangin
smiles: COc1cc(OC)cc(OC(c3ccccc3)=C2OC)c1C2=O
part of metabolic class: Flavone

33449
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33449
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33449
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33449
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33449
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33449
common name: 1,5-Dihydroxy-6,7-dimethoxyxantone
part of metabolic class: Xanthone

33460
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33460
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33460
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33460
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33460
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33460
part of metabolic class: Xanthone

33625
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33625
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33625
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33625
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33625
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33625
common name: Emmotin-F
part of metabolic class: Sesquiterpenoid

33631
type: Compound
has descriptors: 33631
is identified by: 33631
common name: Emmotin-G
smiles: Cc1c2c(cc(c(c2)C(C)(C)O)O)c(cc1)C
part of metabolic class: Sesquiterpenoid

33635
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33635
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33635
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33635
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33635
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33635
common name: Emmotin-H
smiles: Cc1c2c(C(=O)C(=O)C(=C2)C(C)(C)O)c(cc1)C
part of metabolic class: Sesquiterpenoid

33639
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33639
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33639
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33639
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33639
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33639
common name: Emmotin-I
smiles: C(=O)c1c2c(cc(c(c2O)O)C(C)(C)O)c(cc1)C
part of metabolic class: Sesquiterpenoid

33643
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33643
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33643
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33643
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33643
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33643
common name: Emmotin-F diacetate
part of metabolic class: Sesquiterpenoid

33647
type: Compound
has descriptors: 33647
is identified by: 33647
common name: Emmotin-G diacetate
part of metabolic class: Sesquiterpenoid

33651
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33651
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33651
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33651
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33651
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33651
common name: 1,2-diacetoxy-3-isopropenyl-5,8-dimethylnaphthalene
part of metabolic class: Sesquiterpenoid

33655
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33655
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33655
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33655
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33655
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33655
common name: (2S,3S)-2-Hydroxy-3-(2'-hydroxyisopropyl)-5,-dimethyl-1,2,3,4-tetrahydronaphthalene
smiles: C1[C@H](C(C)(C)O)C(Cc2c1c(ccc2C)C)O
part of metabolic class: Sesquiterpenoid

33659
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33659
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33659
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33659
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33659
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33659
common name: 3-isopropenyl-5,8-dimethyl-1,2-naphthoquinone
smiles: C1=C(C(=O)C(=O)c2c1c(ccc2C)C)C(=C)C
part of metabolic class: Sesquiterpenoid

33663
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33663
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33663
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33663
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33663
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33663
common name: 6-isopropenyl-1,4-dimethylbenzo[a]phenazine
part of metabolic class: Sesquiterpenoid

33667
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33667
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33667
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33667
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33667
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33667
common name: 6-(2'-hydroxyisopropyl)-1,4-dimethylbenzo[a]phenazine
part of metabolic class: Sesquiterpenoid

33671
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33671
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33671
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33671
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33671
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33671
common name: 2-dehydroxyemmotin-F acetate
part of metabolic class: Sesquiterpenoid

33674
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33674
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33674
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33674
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33674
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33674
part of metabolic class: Sesquiterpenoid

33678
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33678
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33678
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33678
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33678
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33678
common name: occidol acetate
part of metabolic class: Sesquiterpenoid

33682
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33682
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33682
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33682
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33682
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33682
common name: occidol
smiles: c1(c2c(c(cc1)C)CC[C@H](C2)C(C)(C)O)C
part of metabolic class: Sesquiterpenoid

33696
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33696
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33696
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33696
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33696
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33696
common name: Octacosanoic acid
smiles: OC(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O
part of metabolic class: Linear+Polyketide

33700
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33700
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33700
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33700
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33700
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33700
common name: Rhamnocitrin, 7-O-methylkaempferol
part of metabolic class: Flavonol

33704
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33704
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33704
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33704
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33704
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33704
common name: 4-methoxy-6-(E)-(3',4'-dimethoxystyryl)-2-pyrone
smiles: O=C(O2)C=C(OC)C=C2/C=C/C1=CC=C(OC)C(OC)=C1
part of metabolic class: Styryl+Pyrone

33708
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33708
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33708
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33708
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33708
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33708
common name: 4-methoxy-6-(E )-(3',4'-methylenedioxystyryl)-2-pyrone
smiles: O=C(O2)C=C(OC)C=C2/C=C/C1=CC=C(OCO3)C3=C1
part of metabolic class: Styryl+Pyrone

33712
type: Compound
has descriptors: 33712
is identified by: 33712
common name: Benzyl 2,6-dihydroxybenzoate
smiles: O=C(C2=C(O)C=CC=C2O)OCC1=CC=CC=C1
part of metabolic class: Aromatic+acid

33725
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33725
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33725
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33725
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33725
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33725
common name: 4'-O-Methylalpinumisoflavone
part of metabolic class: Isoflavonoid

33731
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33731
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33731
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33731
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33731
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33731
common name: Alpinumisoflavone
part of metabolic class: Isoflavonoid

33735
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33735
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33735
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33735
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33735
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33735
common name: 4-O'-prenylalpinumisoflavone
smiles: OC1=C3C(OC=C(C4=CC=C(OC/C=C(C)/C)C=C4)C3=O)=CC2=C1C=CC(C)(C)O2
part of metabolic class: Isoflavonoid

33739
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33739
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33739
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33739
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33739
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33739
common name: Alpinumisoflavone diacetate
part of metabolic class: Isoflavonoid

33751
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33751
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33751
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33751
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33751
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33751
common name: (2S,3S,3aR,5R)-3a-Allyl-5-methoxy-2-(3',4'-methylene-dioxyphenyl)-3-methyl-2,3,3a,4,5,6-hexahydro-6-oxo-benzofuran
part of metabolic class: Lignoids

33755
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33755
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33755
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33755
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33755
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33755
common name: (2S,3S,3aR,5R)-3a-Allyl-5,7-dimethoxy-2-(3',4'-methylene-dioxyphenyl)-3-methyl-2,3,3a,4,5,6-hexahydro-6-oxo-benzofuran
part of metabolic class: Lignoids

33759
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33759
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33759
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33759
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33759
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33759
common name: (2R,3S,3aR,5R)-3a-Allyl-5-methoxy-2-(3',4'-methylene-dioxyphenyl)-3-methyl-2,3,3a,4,5,6-hexahydro-6-oxo-benzofuran
part of metabolic class: Lignoids

33762
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33762
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33762
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33762
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33762
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33762
common name: sonderianin
part of metabolic class: Diterpenoid

33767
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33767
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33767
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33767
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33767
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33767
common name: 12b-hydroxy-9,11-dehydrokaurene
part of metabolic class: Diterpenoid

33773
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33773
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33773
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33773
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33773
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33773
common name: 12-oxo-9,11-dehydrokaurene
part of metabolic class: Diterpenoid

33820
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33820
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33820
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33820
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33820
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33820
common name: Thujopsene
part of metabolic class: Sesquiterpenoid

33824
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33824
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33824
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33824
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33824
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33824
common name: Cyperene
part of metabolic class: Sesquiterpenoid

33831
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33831
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33831
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33831
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33831
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33831
common name: Palustrol
part of metabolic class: Sesquiterpenoid

33839
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33839
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33839
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33839
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33839
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33839
common name: Marmelerin
smiles: CC1=C(C)OC2=C1C(C(C)CC3)=C3C(C)=C2
part of metabolic class: Sesquiterpenoid

33843
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33843
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33843
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33843
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33843
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33843
common name: Dihydromarmelerin
smiles: CC1C(C)OC2=C1C(C(C)CC3)=C3C(C)=C2
part of metabolic class: Sesquiterpenoid

33847
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33847
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33847
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33847
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33847
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33847
common name: Guaiazulene
smiles: CC2=CC=C1C(C)=CC=C(C(C)C)C=C12
part of metabolic class: Sesquiterpenoid

33858
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33858
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33858
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33858
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33858
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33858
common name: Deoxycaesaldekarin C, (+)-methyl vouacapenate
part of metabolic class: Diterpenoid

33868
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33868
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33868
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33868
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33868
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33868
common name: Methoxyguianin
part of metabolic class: Lignoids

33872
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33872
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33872
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33872
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33872
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33872
part of metabolic class: Lignoids

33876
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33876
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33876
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33876
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33876
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33876
common name: Ferrarin C
part of metabolic class: Lignoids

33883
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33883
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33883
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33883
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33883
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33883
part of metabolic class: Lignoids

33889
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33889
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33889
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33889
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33889
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33889
common name: abutasterone
part of metabolic class: Terpenes

33899
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33899
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33899
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33899
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33899
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33899
common name: (+)-Aspidospermine
part of metabolic class: Alkaloids

33905
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33905
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33905
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33905
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33905
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33905
common name: (+)-Pyrifoline
part of metabolic class: Alkaloids

33909
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33909
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33909
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33909
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33909
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33909
common name: 6-Demethoxypyrifoline
part of metabolic class: Alkaloids

33913
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33913
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33913
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33913
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33913
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33913
common name: (-)-Aspidofiline
part of metabolic class: Alkaloids

33923
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33923
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33923
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33923
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33923
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33923
common name: (7S,8S,1'R)-D-1',5'-dimethoxy-3,4-methylenedioxy-1',6'-dihydro-6'-oxo-7.O.4', 8.3'-neolignan; ; (2S,3S,5R)-5-allyl-5,7-dimethoxy-3-methyl-2-piperonyl-2,3,5,6-tetrahydro-6-oxobenzofuran
part of metabolic class: Lignoids

33927
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33927
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33927
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33927
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33927
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33927
common name: rel-(7R,8S,1'R,2'R,3'S)-D-2',5'-Dihydroxy-3'-methoxy-3,4-methylenedioxy-1',2',3',4'-tetrahydro-7,3',8,1'-neolignan
part of metabolic class: Lignoids

33931
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33931
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33931
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33931
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33931
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33931
common name: rel-(7R,8S,1'R,2'R,3'S)-D-2',5'-Diacetate-3'-methoxy-3,4-methylenedioxy-1',2',3',4'-tetrahydro-7,3',8,1'-neolignan
part of metabolic class: Lignoids

33935
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33935
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33935
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33935
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33935
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33935
common name: rel-(7R,8S,1'R,2'R,3'S, 4'S)-D-2',4'-Dihydroxy-3',5'-dimethoxy-3,4-methylenedioxy-1',2',3',4'-tetrahydro-7,3',8,1'-neolignan
part of metabolic class: Lignoids

33939
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33939
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33939
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33939
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33939
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33939
common name: rel-(7R,8S,1'R,2'R,3'S,4'R)-D-2',4'-Dihydroxy-3',5'-dimethoxy-3,4-methylenedioxy-1',2',3',4'-tetrahydro-7,3',8,1'-neolignan
part of metabolic class: Lignoids

33943
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33943
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33943
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33943
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33943
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33943
common name: rel-(7R,8S,1'R,2'R,3'S,4'S)-D-2'-Dihydroxy-4'-acetate-3',5'-dimethoxy-3,4-methylenedioxy-1',2',3',4'-tetrahydro-7,3',8,1'-neolignan
part of metabolic class: Lignoids

33947
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33947
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33947
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33947
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33947
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33947
common name: rel-(7R,8S,1'R,2'R,3'S,4'S)-D-2',4'-Diacetate-3',5'-dimethoxy-3,4-methylenedioxy-1',2',3',4'-tetrahydro-7,3',8,1'-neolignan
part of metabolic class: Lignoids

33951
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33951
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33951
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33951
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33951
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33951
common name: rel-(7R,8S,1'R,2'R,3'S,4'R)-D-2',4'-Diacetate-3',5'-dimethoxy-3,4-methylenedioxy-1',2',3',4'-tetrahydro-7,3',8,1'-neoligna
part of metabolic class: Lignoids

33954
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33954
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33954
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33954
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33954
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33954
common name: 5'-methoxycanellin-C
part of metabolic class: Lignoids

33961
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33961
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33961
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33961
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33961
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33961
common name: (7S,8S)-D-3'5'-Dimethoxy-3,4-methylenedioxy-8.1',7.O.6',4'O.7'-neolignan
part of metabolic class: Lignoids

33967
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33967
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33967
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33967
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33967
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33967
common name: (7S,8S)-D-5,3',5'-Trimethoxy-3,4-methylenedioxy-8.1',7.O.6',4'.O.7'-neolignan
part of metabolic class: Lignoids

33971
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33971
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33971
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33971
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33971
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33971
common name: rel-(7S,8S,1'R,2'S)-D4',8'-2'-Hydroxy-3,4-methylenedioxy-3'-oxo-8.1',7.O,2'-neolignan
part of metabolic class: Lignoids

33978
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33978
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33978
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33978
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33978
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33978
common name: rel-(7R,8S,1'R,2'S)-D4',8'-2'-Hydroxy-3,4-methylenedioxy-3'-oxo-8.1',7.O,2'-neolignan
part of metabolic class: Lignoids

33982
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33982
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33982
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33982
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33982
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33982
common name: (7R,8S,1'R,3'R)-D-3,4,3',5'-Tetramethoxy-4'-oxo-8.1',7.O.6'-neolignan
part of metabolic class: Lignoids

33986
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/33986
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/33986
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/33986
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/33986
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/33986
common name: (7R,8S,1'R,3'R)-D5',8'-3,4,3',5'-Tetramethoxy-4'-oxo-8.1',7.O.6'-neolignan
part of metabolic class: Lignoids

34002
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34002
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34002
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34002
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34002
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34002
common name: rel-(7S,8R,1'R,4'S,5'R,6'R)-D-4',6'-Dihydroxy-5'-methoxy-3,4-methylenedioxy-3'-oxo-8.1',7',5'-neolignan
part of metabolic class: Lignoids

34006
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34006
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34006
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34006
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34006
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34006
common name: (7S,8R,1'S,5'R,6S')-D-3',6'-Dihydroxy-5'-methoxy-3,4-methylenedioxy-4'-oxo-8.1',7.5'-neolignan
part of metabolic class: Lignoids

34053
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34053
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34053
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34053
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34053
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34053
common name: campestrine-II
part of metabolic class: Triterpenoid

34080
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34080
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34080
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34080
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34080
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34080
common name: 3b-O-tiglyl-24-metilcicloartanol
part of metabolic class: Triterpenoid

34099
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34099
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34099
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34099
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34099
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34099
common name: 4',5-dihydroxy-3,3',8-trimethoxy-7-(3-methylbut-2-enyloxy)-flavone
part of metabolic class: Flavanol

34152
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34152
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34152
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34152
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34152
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34152
common name: 1-Propanone, 3-[3-hydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-1-[2,4,6-trihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-
part of metabolic class: Chalcones

34156
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34156
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34156
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34156
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34156
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34156
common name: 1-Propanone, 1-(3,4-dihydro-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-[3-hydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-
part of metabolic class: Chalcones

34161
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34161
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34161
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34161
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34161
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34161
common name: 2H-1-Benzopyran-6-carboxylic acid, 3,4-dihydro-3-hydroxy-2-methyl-8-(3-methyl-2-butenyl)-2-(4-methyl-3-pentenyl)-, trans-
smiles: OC(C1=CC(C/C=C(C)/C)=C2C(C[C@H](O)[C@](CC/C=C(C)/C)(C)O2)=C1)=O
part of metabolic class: Aromatic derivatives

34178
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34178
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34178
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34178
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34178
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34178
common name: 2,6,10,14-Hexadecatetraenedioic acid, 2,6,10,14-tetramethyl-dimethyl ester
smiles: COC(/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(OC)=O)=O
part of metabolic class: Terpenes

34197
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34197
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34197
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34197
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34197
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34197
common name: viridiflorol
part of metabolic class: Sesquiterpenoid

34217
type: Compound
has descriptors: 34217
is identified by: 34217
common name: (-)-Selin-11-en-4-ol
part of metabolic class: Sesquiterpenoid

34241
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34241
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34241
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34241
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34241
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34241
common name: cis-4(14),5-muuroladiene
part of metabolic class: Sesquiterpenoid

34245
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34245
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34245
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34245
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34245
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34245
common name: α-Muurolol
part of metabolic class: Sesquiterpenoid

34250
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34250
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34250
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34250
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34250
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34250
common name: trans-β-guaiene
smiles: C[C@@H](CC1)C2=C1[C@H](C)CC/C(C2)=C(C)/C
part of metabolic class: Sesquiterpenoid

34266
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34266
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34266
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34266
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34266
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34266
common name: (2S,3S)-7-allyl-6-hydroxy-5-methoxy-2-(3,4-methylenedioxy-phenyl)-3-methyl-2,3-dihydrobenzofuran
part of metabolic class: Lignoids

34270
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34270
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34270
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34270
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34270
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34270
common name: (2S,3S,3aS)-3a-allyl-5-methoxy-2-(3',4',5'-trimethoxy-phenyl)-3-methyl-2,3,3a,6-tetrahydro-6-oxobenzofuran
part of metabolic class: Lignoids

34274
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34274
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34274
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34274
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34274
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34274
common name: (2R,3S,3aS)-3a-allyl-5-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-2,3,3a,6-tetrahydro-6-oxobenzofuran
part of metabolic class: Lignoids

34278
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34278
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34278
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34278
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34278
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34278
common name: (2S,3S,5R)-5-allyl-5-methoxy-2-(3'-methoxy-4',5'-methylenedioxyphenyl)-3-methyl-2,3,5,6-tetrahydro-6-oxobenzofuran
part of metabolic class: Lignoids

34288
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34288
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34288
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34288
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34288
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34288
common name: (2S,3S)-7-allyl-6-hydroxy-5-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-2,3-dihydrobenzofuran
part of metabolic class: Lignoids

34292
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34292
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34292
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34292
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34292
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34292
common name: (2S,3S)-7-allyl-6-hydroxy-5-methoxy-2-(3,4,5-trimethoxyphenyl)-3-methyl-2,3-dihydrobenzofuran
part of metabolic class: Lignoids

34296
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34296
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34296
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34296
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34296
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34296
common name: (2S,3S)-6-hydroxy-5-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-2,3-dihydrobenzofuran
part of metabolic class: Lignoids

34300
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34300
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34300
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34300
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34300
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34300
common name: (2S,3S)-6-hydroxy-5-methoxy-2-(3,4,5-trimethoxyphenyl)-3-methyl-2,3-dihydrobenzofuran
part of metabolic class: Lignoids

34304
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34304
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34304
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34304
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34304
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34304
common name: (2S,3S)-5-allyl-3-methyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrobenzofuran-6-ol
part of metabolic class: Lignoids

34308
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34308
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34308
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34308
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34308
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34308
common name: (2R,3S)-7-allyl-5-methoxy-2-(7-methoxybenzo[d][1,3]dioxol-5-yl)-3-methyl-2,3-dihydrobenzofuran-6-ol
part of metabolic class: Lignoids

34312
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34312
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34312
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34312
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34312
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34312
common name: (2R,3S)-7-allyl-6-hydroxy-5-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-2,3-dihydrobenzofuran
part of metabolic class: Lignoids

34316
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34316
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34316
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34316
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34316
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34316
common name: (2R,3S)-6-hydroxy-5-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-2,3-dihydrobenzofuran
part of metabolic class: Lignoids

34320
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34320
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34320
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34320
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34320
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34320
common name: (2R,3S)-6-hydroxy-5-methoxy-2-(3,4,5-trimethoxyphenyl)-3-methyl-2,3-dihydrobenzofuran
part of metabolic class: Lignoids

34330
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34330
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34330
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34330
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34330
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34330
common name: Isophyllocladene
part of metabolic class: Diterpenoid

34336
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34336
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34336
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34336
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34336
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34336
common name: 3β-hydroxytotarol
part of metabolic class: Diterpenoid

34340
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34340
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34340
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34340
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34340
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34340
common name: phyllocladene
part of metabolic class: Diterpenoid

34344
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34344
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34344
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34344
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34344
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34344
common name: isopimaric acid
part of metabolic class: Diterpenoid

34348
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34348
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34348
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34348
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34348
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34348
common name: 2-(4b,8,8-trimethyl-1,2,3,4,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl)propan-2-ol
part of metabolic class: Diterpenoid

34352
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34352
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34352
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34352
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34352
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34352
common name: macrophyllic acid
part of metabolic class: Diterpenoid

34356
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34356
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34356
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34356
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34356
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34356
common name: 17-Isophyllocladenol
part of metabolic class: Diterpenoid

34360
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34360
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34360
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34360
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34360
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34360
common name: 3β,5α-dihydroxy-6-stigmastanone
part of metabolic class: Steroids

34364
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34364
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34364
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34364
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34364
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34364
common name: 4β-Carboxynortotarol
part of metabolic class: Diterpenoid

34368
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34368
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34368
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34368
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34368
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34368
common name: Lambertic acid
part of metabolic class: Diterpenoid

34372
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34372
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34372
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34372
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34372
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34372
common name: 3β,5α-dihydroxy-6-cholestanone
part of metabolic class: Diterpenoid

34379
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34379
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34379
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34379
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34379
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34379
common name: (+)-Ferruginol; (4bS,8aS)-2-isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol
part of metabolic class: Diterpenoid

34384
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34384
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34384
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34384
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34384
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34384
common name: podocarpic acid
part of metabolic class: Diterpenoid

34388
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34388
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34388
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34388
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34388
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34388
common name: dihydroabietic acid
part of metabolic class: Diterpenoid

34392
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34392
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34392
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34392
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34392
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34392
common name: 3-epiuleine
part of metabolic class: Indole+alkaloid

34396
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34396
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34396
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34396
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34396
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34396
common name: 1-((3aR,3a1S,5aR,10bR)-7-hydroxy-8,9-dimethoxy-2,3,5,5a,11,12-hexahydro-1H-3a1,3a-(epoxyethano)indolizino[8,1-cd]carbazol-6(4H)-yl)ethanone
part of metabolic class: Indole+alkaloid

34420
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34420
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34420
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34420
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34420
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34420
common name: Voacangine
part of metabolic class: Alkaloids

34424
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34424
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34424
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34424
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34424
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34424
common name: Vobasine
part of metabolic class: Alkaloids

34433
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34433
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34433
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34433
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34433
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34433
common name: (2R,3S)-3-(3,4-dimethoxybenzyl)-2-(3,4-methylenedioxybenzyl)-butyrolactone
part of metabolic class: Lignoids

34439
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34439
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34439
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34439
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34439
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34439
common name: (2R,3R)-3-(3,4-dimethoxybenzyl)-2-(3,4-methylenedioxybenzyl)-butyrolactone
part of metabolic class: Lignoids

34443
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34443
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34443
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34443
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34443
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34443
common name: (2R,3R)-2,3-Di-(3,4-dimethoxybenzyl)-butyrolactone
part of metabolic class: Lignoids

34447
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34447
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34447
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34447
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34447
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34447
common name: (-)-hinokinin; (2R,3R)-2,3-Di-(3,4-methylenedioxybenzyl)-butyrolactone
part of metabolic class: Lignoids

34458
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34458
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34458
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34458
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34458
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34458
common name: (-)-Barbatusol
part of metabolic class: Diterpenoid

34462
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34462
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34462
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34462
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34462
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34462
common name: (-)-Barbatusol diacetate
part of metabolic class: Terpenes

34466
type: Compound
has descriptors: 34466
is identified by: 34466
common name: o-quinone (-)-Barbatusol derivative
part of metabolic class: Terpenes

34470
type: Compound
has descriptors: 34470
is identified by: 34470
common name: dihydro-(-)-Barbatusol
part of metabolic class: Terpenes

34474
type: Compound
has descriptors: 34474
is identified by: 34474
common name: 6,7-Di-O-methylbarbatusol
part of metabolic class: Terpenes

34478
type: Compound
has descriptors: 34478
is identified by: 34478
common name: carnosol
part of metabolic class: Diterpenoid

34484
type: Compound
has descriptors: 34484
is identified by: 34484
common name: 11,12-Di-O-methylcarnosol
part of metabolic class: Terpenes

34488
type: Compound
has descriptors: 34488
is identified by: 34488
common name: Methyl 11,12-di-O-methyl-6,7-didehydrocarnosate
part of metabolic class: Terpenes

34493
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34493
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34493
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34493
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34493
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34493
common name: dihydro Methyl 11,12-di-O-methyl-6,7-didehydrocarnosate
part of metabolic class: Terpenes

34497
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34497
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34497
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34497
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34497
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34497
common name: carnosol derivative
part of metabolic class: Terpenes

34501
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34501
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34501
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34501
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34501
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34501
common name: carnosol derivative
part of metabolic class: Terpenes

34505
type: Compound
has descriptors: 34505
is identified by: 34505
common name: carnosol derivative
part of metabolic class: Terpenes

34509
type: Compound
has descriptors: 34509
is identified by: 34509
common name: carnosol derivative
part of metabolic class: Terpenes

34516
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34516
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34516
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34516
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34516
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34516
common name: 1-(4-methoxyphenyl)-3-(2-hydroxy-4,5-methylenedioxyphenyl)-propane
smiles: C(CCc1ccc(cc1)OC)c1cc2c(cc1O)OCO2
part of metabolic class: Flavonoids

34552
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34552
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34552
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34552
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34552
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34552
common name: Sugiol
part of metabolic class: Diterpenoid

34556
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34556
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34556
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34556
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34556
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34556
common name: Agathic acid
part of metabolic class: Diterpenoid

34560
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34560
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34560
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34560
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34560
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34560
common name: Agatholic acid
part of metabolic class: Diterpenoid

34564
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34564
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34564
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34564
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34564
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34564
common name: Imbricatolic acid
part of metabolic class: Diterpenoid

34570
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34570
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34570
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34570
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34570
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34570
common name: Eperua-7,13-dien-15-oic acid
part of metabolic class: Terpenes

34576
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/34576
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/34576
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/34576
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/34576
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/34576
common name: Lab-13-en-8β-ol-15-oic acid
smiles: C[C@@]12[C@H](CC[C@@]([C@H]1CC/C(=C/C(=O)O)/C)(C)O)C(C)(C)CCC2
part of metabolic class: Terpenes

34580
type: Compound
has descriptors: 34580
is identified by: 34580
common name: Labdan-8β-ol-15-oic acid
part of metabolic class: Terpenes

34594
type: Compound
has descriptors: 34594
is identified by: 34594
common name: Lonchocarpin
smiles: Oc1c(C(/C=C/c3ccccc3)=O)ccc2c1C=CC(C)(C)O2
part of metabolic class: Chalcones

34598
type: Compound
has descriptors: 34598
is identified by: 34598
common name: 3,5,4'-Trimethoxy-4-prenylstilbene
smiles: C\C(C)=C/Cc1c(OC)cc(/C=C/c2ccc(OC)cc2)cc1OC
part of metabolic class: Stilbene

34602
type: Compound
has descriptors: 34602
is identified by: 34602
common name: Derricidin
smiles: C(=O)(/C=C/c1ccccc1)c1c(O)cc(cc1)OCC=C(C)C
part of metabolic class: Chalcones

34606
type: Compound
has descriptors: 34606
is identified by: 34606
common name: Isocordoin
smiles: O=C(c2ccc(O)c(C/C=C(C)/C)c2O)/C=C/c1ccccc1
part of metabolic class: Chalcones

34610
type: Compound
has descriptors: 34610
is identified by: 34610
common name: 5,7-Dihydroxy-6-prenylflavanone
part of metabolic class: Flavanone

34614
type: Compound
has descriptors: 34614
is identified by: 34614
common name: 4-Hydroxylonchocarpin
smiles: Oc1c2c(ccc1C(=O)/C=C/c1ccc(cc1)O)OC(C=C2)(C)C
part of metabolic class: Chalcones

34623
type: Compound
has descriptors: 34623
is identified by: 34623
common name: (3S)-2'-O-Methylvestitol
part of metabolic class: Isoflavonoid

34641
type: Compound
has descriptors: 34641
is identified by: 34641
common name: 3-Methoxy-8,9-methylenedioxy-6a,11a-dehydropterocarpin
part of metabolic class: Flavanone

34660
type: Compound
has descriptors: 34660
is identified by: 34660
common name: Isovoacangine
part of metabolic class: Indole+alkaloid

34664
type: Compound
has descriptors: 34664
is identified by: 34664
common name: Heyneanine
part of metabolic class: Indole+alkaloid

34668
type: Compound
has descriptors: 34668
is identified by: 34668
common name: 16-epiaffinine
part of metabolic class: Indole+alkaloid

34672
type: Compound
has descriptors: 34672
is identified by: 34672
common name: decarbomethoxyvoacamine
part of metabolic class: Indole+alkaloid

34678
type: Compound
has descriptors: 34678
is identified by: 34678
common name: Conodurine
part of metabolic class: Indole+alkaloid

34699
type: Compound
has descriptors: 34699
is identified by: 34699
common name: Catharinensine
part of metabolic class: Indole+alkaloid

63312
type: Compound
has descriptors: 63312
is identified by: 63312
common name: Juruenolide
part of metabolic class: Aromatic derivatives

63334
type: Compound
has descriptors: 63334
is identified by: 63334
common name: (3R)-Vestitol; 7,2'-dihydroxy-4'-methoxyisoflavan
smiles: Oc1c(ccc(c1)OC)[C@H]1Cc2c(OC1)cc(cc2)O
part of metabolic class: Isoflavonoid

63344
type: Compound
has descriptors: 63344
is identified by: 63344
common name: Isoliquiritigenin; 4,2',4'-trihydroxychalcone
smiles: C(=O)(/C=C/c1ccc(cc1)O)c1c(O)cc(cc1)O
part of metabolic class: Chalcones

63354
type: Compound
has descriptors: 63354
is identified by: 63354
common name: (3R)-Mucroquinone; 7-hydroxy-8,4-dimethoxyisoflavanquinone
part of metabolic class: Isoflavonoid

63364
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/63364
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/63364
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/63364
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/63364
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/63364
common name: 3'-Hydroxyformononetin
smiles: O=C2C(c3ccc(OC)c(O)c3)=COc1cc(O)ccc12
part of metabolic class: Isoflavonoid

63374
type: Compound
has descriptors: 63374
is identified by: 63374
common name: (3R)-α,α-Dimethylallylcyclolobin
part of metabolic class: Isoflavonoid

63384
type: Compound
has descriptors: 63384
is identified by: 63384
common name: Bis-cyclolobin
part of metabolic class: Isoflavonoid

63402
type: Compound
has descriptors: 63402
is identified by: 63402
common name: Dehydronantenine
part of metabolic class: Quinoline+alkaloid

63412
type: Compound
has descriptors: 63412
is identified by: 63412
common name: (+)-Nantenine
part of metabolic class: Quinoline+alkaloid

63422
type: Compound
has descriptors: 63422
is identified by: 63422
common name: (+)-Isocoridine
part of metabolic class: Quinoline+alkaloid

63432
type: Compound
has descriptors: 63432
is identified by: 63432
common name: (+)-Glaucine
part of metabolic class: Quinoline+alkaloid

63442
type: Compound
has descriptors: 63442
is identified by: 63442
common name: n-Tetracosyl ferulate
smiles: O=C(OCCCCCCCCCCCCCCCCCCCCCCCC)/C=C/c1ccc(O)c(OC)c1
part of metabolic class: Phenylpropanoids

63452
type: Compound
has descriptors: 63452
is identified by: 63452
common name: 1-(p-Methoxybenzyl)-6,7-methylenedioxyisoquinoline
smiles: C(c1c2c(cc3c(c2)OCO3)ccn1)c1ccc(cc1)OC
part of metabolic class: Quinoline+alkaloid

63462
type: Compound
has descriptors: 63462
is identified by: 63462
common name: 1-(p-Methoxybenzyl)-6,7-dimethoxyisoquinoline
smiles: C(c1c2c(cc(c(c2)OC)OC)ccn1)c1ccc(cc1)OC
part of metabolic class: Quinoline+alkaloid

63486
type: Compound
has descriptors: 63486
is identified by: 63486
common name: Friedelan-3α-ol
part of metabolic class: Triterpenoid

63499
type: Compound
has descriptors: 63499
is identified by: 63499
common name: Tricin; 5,7,4-trihydroxy-3,5-dimethoxyflavone
part of metabolic class: Flavone

63510
type: Compound
has descriptors: 63510
is identified by: 63510
common name: Cycloartenone
part of metabolic class: Terpenes

63523
type: Compound
has descriptors: 63523
is identified by: 63523
common name: Cycloartenol
part of metabolic class: Terpenes

63536
type: Compound
has descriptors: 63536
is identified by: 63536
common name: Izalpinin; 3,5-dihydroxy-7-methoxyflavone
smiles: O=C2c1c(O)cc(OC)cc1OC(c3ccccc3)=C2O
part of metabolic class: Flavone

63549
type: Compound
has descriptors: 63549
is identified by: 63549
common name: (2S)-pinostrombin; Pinocembrin-7-methyl ether; (2S)-5-hydroxy-7-methoxyflavanone
smiles: O=C1c2c(O[C@@H](C1)c1ccccc1)cc(cc2O)OC
part of metabolic class: Flavanone

63559
type: Compound
has descriptors: 63559
is identified by: 63559
common name: (2S)-5,7-di-O-methylpinocembrin; 5,7-dimethoxyflavanone
part of metabolic class: Flavanone

63569
type: Compound
has descriptors: 63569
is identified by: 63569
common name: Flavokawin-B; 2'-Hydroxy-4',6'-dimethoxychalcone
smiles: C(=O)(/C=C/c1ccccc1)c1c(OC)cc(cc1O)OC
part of metabolic class: Chalcones

63579
type: Compound
has descriptors: 63579
is identified by: 63579
common name: (2R,3R)- 3-hydroxy-5,7-dimethoxyflavanone
part of metabolic class: Flavanone

63648
type: Compound
has descriptors: 63648
is identified by: 63648
common name: oxovirolin; 1-(3,4-DimethoxyphenyI)-2-[2-methoxy-4-(E)-propenyl-phenoxy]propan-1-one
smiles: O=C(c2cc(OC)c(OC)cc2)C(C)Oc1ccc(/C=C/C)cc1OC
part of metabolic class: Lignoids

63661
type: Compound
has descriptors: 63661
is identified by: 63661
common name: O-methylpukateine
part of metabolic class: Alkaloids

63750
type: Compound
has descriptors: 63750
is identified by: 63750
common name: Luvangetin
smiles: COc1c(OC(C=C3)=O)c3cc2c1OC(C)(C)C=C2
part of metabolic class: Coumarin

63783
type: Compound
has descriptors: 63783
is identified by: 63783
common name: Brosiparin
smiles: Oc1c(OC)c(C/C=C(C)\C)cc(C=C2)c1OC2=O
part of metabolic class: Coumarin

63797
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/63797
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/63797
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/63797
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/63797
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/63797
common name: Brosiprenin
smiles: C\C(C)=C/Cc1c(C/C=C(C)\C)c(OC)c(O)c(O2)c1C=CC2=O
part of metabolic class: Coumarin

63811
type: Compound
has descriptors: 63811
is identified by: 63811
common name: O-Prenylbrosiparin
smiles: C/C(C)=C/COc1c(OC)c(C/C=C(C)\C)cc(C=C2)c1OC2=O
part of metabolic class: Coumarin

63828
type: Compound
has descriptors: 63828
is identified by: 63828
common name: Psoralen
smiles: O=C3Oc2cc1occc1cc2C=C3
part of metabolic class: Coumarin

63850
type: Compound
has descriptors: 63850
is identified by: 63850
common name: Eucalyptin; 5-hydroxy-4,7-dimethoxy-6,8-dimethylflavone
part of metabolic class: Flavone

63868
type: Compound
has descriptors: 63868
is identified by: 63868
common name: 7-hydroxy-4-methoxy-5-methylcoumarin
smiles: COC(c1c(C)cc(O)cc1O2)=CC2=O
part of metabolic class: Coumarin

63880
type: Compound
has descriptors: 63880
is identified by: 63880
common name: 7-hydroxy-4,8-dimethoxy-5-methylcoumarin
smiles: COc1c(O)cc(C)c(C(OC)=C2)c1OC2=O
part of metabolic class: Coumarin

63890
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/63890
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/63890
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/63890
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/63890
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/63890
common name: 7-O-glucosyloxy-4-methoxy-5-methylcoumarin
part of metabolic class: Coumarin

63900
type: Compound
has descriptors: 63900
is identified by: 63900
common name: (2S,3S)-3,7-dihydroxyflavanone
part of metabolic class: Flavanone

63910
type: Compound
has descriptors: 63910
is identified by: 63910
common name: (2R)-7-hydroxyflavanone
smiles: O=C1c2c(O[C@H](C1)c1ccccc1)cc(cc2)O
part of metabolic class: Flavanone

63920
type: Compound
has descriptors: 63920
is identified by: 63920
common name: 3,7,4'-trihydroxyflavone
smiles: OC2=C(c3ccc(O)cc3)Oc1cc(O)ccc1C2=O
part of metabolic class: Flavone

63930
type: Compound
has descriptors: 63930
is identified by: 63930
common name: 6,7-dihydroxy-4'-methoxyisoflavone; texasin
smiles: O=C2c1cc(O)c(O)cc1OC=C2c3ccc(OC)cc3
part of metabolic class: Isoflavonoid

63940
type: Compound
has descriptors: 63940
is identified by: 63940
common name: 3,7-dihydroxyflavone
smiles: O=C2c1ccc(O)cc1OC(c3ccccc3)=C2O
part of metabolic class: Flavone

63953
type: Compound
has descriptors: 63953
is identified by: 63953
common name: liquiritigenin; 7,4'-dihydroxyflavanone
smiles: O=C1c2c(OC(C1)c1ccc(cc1)O)cc(cc2)O
part of metabolic class: Flavanone

63972
type: Compound
has descriptors: 63972
is identified by: 63972
common name: 7-Allyl-6-hydroxy-5-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methylbenzofuran
part of metabolic class: Lignoids

63996
type: Compound
has descriptors: 63996
is identified by: 63996
common name: secoisolariciresinol tetraacetate
part of metabolic class: Lignoids

64006
type: Compound
has descriptors: 64006
is identified by: 64006
common name: lariciresinol triacetate
part of metabolic class: Lignoids

64016
type: Compound
has descriptors: 64016
is identified by: 64016
common name: lariciresinol dimethylether
part of metabolic class: Lignoids

64026
type: Compound
has descriptors: 64026
is identified by: 64026
common name: isolariciresinol-4'-methylether
part of metabolic class: Lignoids

64036
type: Compound
has descriptors: 64036
is identified by: 64036
common name: isolariciresinol-4'-methylether triacetate
part of metabolic class: Lignoids

64046
type: Compound
has descriptors: 64046
is identified by: 64046
common name: isolariciresinol-4-methylether triacetate
part of metabolic class: Lignoids

64056
type: Compound
has descriptors: 64056
is identified by: 64056
common name: isolariciresinol tetraacetate
part of metabolic class: Lignoids

64066
type: Compound
has descriptors: 64066
is identified by: 64066
common name: isolariciresinol-4-methylether
part of metabolic class: Lignoids

64076
type: Compound
has descriptors: 64076
is identified by: 64076
common name: isolariciresinol
part of metabolic class: Lignoids

64086
type: Compound
has descriptors: 64086
is identified by: 64086
common name: isolariciresinol dimethylether
part of metabolic class: Lignoids

64096
type: Compound
has descriptors: 64096
is identified by: 64096
common name: isolariciresinol dimethylether diacetate
part of metabolic class: Lignoids

64110
type: Compound
has descriptors: 64110
is identified by: 64110
common name: pinoresinol
part of metabolic class: Lignoids

64120
type: Compound
has descriptors: 64120
is identified by: 64120
common name: Pinoresinol diacetate
part of metabolic class: Lignoids

64130
type: Compound
has descriptors: 64130
is identified by: 64130
common name: Pinoresinol-4''-methyl ether
part of metabolic class: Lignoids

64140
type: Compound
has descriptors: 64140
is identified by: 64140
common name: Pinoresinol-4''-methyl ether acetate
part of metabolic class: Lignoids

64152
type: Compound
has descriptors: 64152
is identified by: 64152
common name: Secoisolariciresinol-4-methyl ether
part of metabolic class: Lignoids

64162
type: Compound
has descriptors: 64162
is identified by: 64162
common name: Secoisolariciresinol-4,4''-dimethyl ether
part of metabolic class: Lignoids

64172
type: Compound
has descriptors: 64172
is identified by: 64172
common name: Secoisolariciresinol-4,4''-dimethyl ether diacetate
part of metabolic class: Lignoids

64182
type: Compound
has descriptors: 64182
is identified by: 64182
common name: Secoisolariciresinol-4-methyl ether triacetate
part of metabolic class: Lignoids

64192
type: Compound
has descriptors: 64192
is identified by: 64192
common name: lariciresinol-4-methyl ether
part of metabolic class: Lignoids

64202
type: Compound
has descriptors: 64202
is identified by: 64202
common name: lariciresinol-4-methyl ether diacetate
part of metabolic class: Lignoids

64212
type: Compound
has descriptors: 64212
is identified by: 64212
common name: lariciresinol-4'-methyl ether
part of metabolic class: Lignoids

64222
type: Compound
has descriptors: 64222
is identified by: 64222
common name: lariciresinol-4'-methyl ether diacetate
part of metabolic class: Lignoids

64232
type: Compound
has descriptors: 64232
is identified by: 64232
common name: lariciresinol-4,4'-dimethyl ether acetate
part of metabolic class: Lignoids

64392
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64392
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64392
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64392
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64392
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64392
common name: (2S,3S,5R)-5-Allyl-5,7-dimethoxy-2-(3',4',5'-trimethoxyphenyl-3-methy-2,3,5,6-tetrahydro-6-oxobenzofuran
part of metabolic class: Lignoids

64405
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64405
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64405
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64405
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64405
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64405
common name: (2R,3S)-6-O-Allyl-5-methoxy-2-(3'-methoxy-4',5'-methylenedioxyphenyl)-3-methyl-2,3-dihydrobenzofuran
part of metabolic class: Lignoids

64415
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64415
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64415
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64415
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64415
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64415
common name: (2S,3S)-6-O-Allyl-5-methoxy-2-(3'-methoxy-4',5'-methylenedioxyphenyl)-3-methyl-2,3-dihydrobenzofuran
part of metabolic class: Lignoids

64425
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64425
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64425
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64425
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64425
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64425
common name: (2R,3S,5R)-5-Allyl-5-methoxy-2-(3'-methoxy-4',5'-methylenedioxyphenyl-3-methyl-2,3,5,6-tetrahydro-6-oxobenzofuran
part of metabolic class: Lignoids

64435
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64435
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64435
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64435
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64435
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64435
common name: (2R,3S,3aS)-3a-allyl-5-methoxy-2-(3',4',5'-trimethoxy-phenyl)-3-methyl-2,3,3a,6-tetrahydro-6-oxobenzofuran
part of metabolic class: Lignoids

64445
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64445
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64445
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64445
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64445
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64445
common name: (2R,3S,3aS)-3a-allyl-5-methoxy-2-(3'-methoxy-4',5'-methylenedioxyphenyl)-3-methyl-2,3,3a,6-tetrahydro-6-oxobenzofuran
part of metabolic class: Lignoids

64474
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64474
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64474
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64474
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64474
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64474
common name: Solaparnaine; Spirosol-5-ene-3,27-diol
part of metabolic class: Alkaloids

64486
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64486
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64486
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64486
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64486
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64486
common name: (6aR,12aR)-2,3,10-Trihydroxy-8-methoxy-6,12-dioxabenz(a)anthracen-7(5H,6aH,12aH)-one
part of metabolic class: Flavanone

64498
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64498
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64498
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64498
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64498
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64498
common name: (6aR,12aR)-3,4,10-Trihydroxy-8-methoxy-6,12-dioxabenz(a)anthracen-7(5H,6aH,12aH)-one
part of metabolic class: Flavanone

64514
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64514
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64514
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64514
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64514
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64514
common name: 3,9-dimethoxy-6-oxopterocarp-6a-enn; Coumestrol dimethyl ether
smiles: O=C4c2c1ccc(OC)cc1oc2c3ccc(OC)cc3O4
part of metabolic class: Coumarin

64565
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64565
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64565
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64565
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64565
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64565
common name: Veadeiroic acid
part of metabolic class: Diterpenoid

64577
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64577
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64577
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64577
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64577
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64577
common name: Veadeirol
part of metabolic class: Diterpenoid

64596
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64596
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64596
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64596
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64596
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64596
common name: Taraxerone
part of metabolic class: Triterpenoid

64606
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64606
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64606
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64606
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64606
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64606
common name: 8β-Hydroxy-3-oxopimar-15-ene
part of metabolic class: Diterpenoid

64616
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64616
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64616
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64616
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64616
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64616
common name: 7β,8β-Dihydroxy-3-oxopimar-15-ene
part of metabolic class: Diterpenoid

64677
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64677
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64677
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64677
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64677
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64677
common name: 8,11,13-Cleistanthatrien-3,7-dione
part of metabolic class: Diterpenoid

64687
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64687
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64687
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64687
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64687
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64687
common name: 1,8,11,13-Cleistanthatetraen-3,7-dione
part of metabolic class: Diterpenoid

64697
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64697
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64697
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64697
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64697
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64697
common name: 8,11,13-cleistanthatrien-3β-ol
part of metabolic class: Diterpenoid

64707
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64707
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64707
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64707
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64707
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64707
common name: 8,11,13-Cleistanthatrien-3-one
part of metabolic class: Diterpenoid

64717
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64717
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64717
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64717
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64717
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64717
common name: 2,8,11,13-cleistanthatetraene
part of metabolic class: Diterpenoid

64727
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64727
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64727
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64727
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64727
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64727
common name: (+)-Cleistantha-8,11,13-triene
smiles: CCc1c(C)ccc2c1CC[C@H]3C(C)(C)CCC[C@]23C
part of metabolic class: Diterpenoid

64737
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64737
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64737
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64737
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64737
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64737
common name: 7β-Hydroxyl-8,11,13-cleistanthatrien-3-one
part of metabolic class: Diterpenoid

64747
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64747
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64747
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64747
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64747
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64747
common name: 8,11,13-Cleistanthatrien-3-one
part of metabolic class: Diterpenoid

64760
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64760
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64760
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64760
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64760
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64760
common name: Dehydrocostus lactone
part of metabolic class: Sesquiterpenoid

64772
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64772
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64772
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64772
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64772
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64772
common name: Bauerenyl acetate
part of metabolic class: Triterpenoid

64797
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64797
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64797
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64797
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64797
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64797
common name: 20-deoxocarnosol
part of metabolic class: Diterpenoid

64807
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64807
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64807
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64807
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64807
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64807
common name: 6β-hydroxycarnosol
part of metabolic class: Diterpenoid

64821
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64821
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64821
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64821
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64821
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64821
common name: 2H-9,4a-(Epoxymethano)phenanthrene-5,6-diol, 1,3,4,9,10,10a-hexahydro-1,1-dimethyl-7-(1-methylethyl)-, diacetate, [4aR-(4aα,9α,10aβ)]; 20-deoxocarnosol diacetate
part of metabolic class: Diterpenoid

64835
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64835
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64835
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64835
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64835
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64835
common name: 2H-9,4a-(Epoxymethano)phenanthrene-5,6-dione, 1,3,4,9,10,10a-hexahydro-1,1-dimethyl-7-(1-methylethyl)-, (4aR,9S,10aS); o-quinone 20-deoxocarnosol derivative
part of metabolic class: Diterpenoid

64971
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64971
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64971
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64971
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64971
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64971
common name: (+)-Maackiain; (6aS,11aS)-3-hydroxy-8,9-methylenedioxypterocarpan
part of metabolic class: Isoflavonoid

64981
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64981
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64981
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64981
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64981
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64981
common name: 5,7-dihydroxy- 4'-methoxyisoflavanone
smiles: O=C2c1c(O)cc(O)cc1OCC2c3ccc(OC)cc3
part of metabolic class: Isoflavonoid

64991
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/64991
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/64991
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/64991
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/64991
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/64991
common name: (-)-maackiain; (6aR,11aR)-3-hydroxy-8,9-methylenedioxypterocarpan
part of metabolic class: Isoflavonoid

65057
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/65057
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/65057
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/65057
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/65057
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/65057
common name: (6aR,12aR)-2,3,10-Trihydroxy-6,12-dioxabenz(a)anthracen-7(5H,6aH,12aH)-one
part of metabolic class: Flavanone

65067
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/65067
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/65067
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/65067
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/65067
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/65067
common name: 2,4-Dihydroxyphenyl-1-hydro-7,8-dihydroxy-2-oxa-3-naphthyl ketone
part of metabolic class: Chalcones

65079
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/65079
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/65079
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/65079
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/65079
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/65079
common name: 3,9-dimethoxy-pterocarpda-6a-en; Anhydrovariabilin
smiles: COc1ccc(c3oc2cc(OC)ccc2c3CO4)c4c1
part of metabolic class: Chromene

65162
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/65162
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/65162
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/65162
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/65162
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/65162
part of metabolic class: Lignoids

65172
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/65172
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/65172
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/65172
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/65172
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/65172
part of metabolic class: Lignoids

65175
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/65175
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/65175
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/65175
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/65175
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/65175
part of metabolic class: Lignoids

65192
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/65192
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/65192
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/65192
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/65192
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/65192
common name: (7R,8R,1'R,2'R,3'S,4'S)-(Δ8')-2',4'-Dihydroxy-3,4-methylenedioxy-1',2',3',4',5',6'-hexahydro-5'-oxo-7.3',8.1'-neolignan
part of metabolic class: Lignoids

65202
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/65202
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/65202
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/65202
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/65202
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/65202
common name: (7R,8R,1'R,2'R,3'S,4'S)-(Δ8')-2'-Hydroxy-4'-methoxy-3,4-methylenedioxy-1',2',3',4',5',6'-hexahydro-5'-oxoneolignan
part of metabolic class: Lignoids

65212
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/65212
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/65212
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/65212
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/65212
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/65212
common name: (7R,8R,1'R,2'R,3'S,4'S)-(Δ8')-2'-Hydroxy-4'-methoxy-3,4-methylenedioxy-1',2',3',4',5',6'-hexahydro-5'-oxo-7.3',8.1'-neolignan
part of metabolic class: Lignoids

65222
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/65222
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/65222
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/65222
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/65222
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/65222
common name: (7R,8R,1'S,3'S)-(Δ8')-4-Hydroxy-3,5'-dimethoxy-1',2',3',4'-tetrahydro-4'-oxo-7.3',8.1'-neolignan
part of metabolic class: Lignoids

65232
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/65232
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/65232
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/65232
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/65232
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/65232
common name: (7R,8R,1'R,3'S)-(Δ8')-4-Hydroxy-3,5'-dimethoxy-1',2',3',4',5',6'-hexahydro-4'-oxo-7.3',8.1'-neolignan
part of metabolic class: Lignoids

65894
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/65894
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/65894
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/65894
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/65894
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/65894
common name: xanthomicrol; 5,4'-dihydroxy-6,7,8-trimethoxyflavone
part of metabolic class: Flavone

69288
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/69288
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/69288
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/69288
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/69288
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/69288
common name: 4'-O-Demethylgardenin D; 5,3',4'-trihydroxy-6,7,8-trimethoxyflavone
part of metabolic class: Flavone

69296
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/69296
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/69296
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/69296
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/69296
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/69296
common name: gardenin D; 5,3'-dihydroxy-6,7,8,4'-tetramethoxyflavone
part of metabolic class: Flavone

69372
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/69372
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/69372
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/69372
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/69372
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/69372
common name: 2',6'-dihydroxy-4,3'-dimethoxy-4',5'-methylenedioxydihydrochalcone
part of metabolic class: Chalcones

69384
type: Compound
has descriptors: http://nubbekg.aksw.org/data/topologicaldescriptors/69384
has descriptors: http://nubbekg.aksw.org/data/electronicdescriptors/69384
has descriptors: http://nubbekg.aksw.org/data/constitutionaldescriptors/69384
has descriptors: http://nubbekg.aksw.org/data/moleculardescriptors/69384
is identified by: http://nubbekg.aksw.org/data/uniqueidentifiers/69384
common name: (2S)-5,7-Dihydroxy-4'-methoxy-6,8-dimethylflavanone
part of metabolic class: Flavanone

Aromatic derivatives
type: MetabolicClass

Terpenes
type: MetabolicClass

Flavonoids
type: MetabolicClass

Chalcones
type: MetabolicClass

Lignoids
type: MetabolicClass

Alkaloids
type: MetabolicClass

Phenylpropanoids
type: MetabolicClass

Polyketides
type: MetabolicClass

Carbohydrates
type: MetabolicClass

Lipids
type: MetabolicClass

Aminoacids and peptides
type: MetabolicClass

N/A
type: Bioactivity

Anticancer
type: Bioactivity

Antifungal
type: Bioactivity

Inhibition of Acetylcholinesterase
type: Bioactivity

Inhibition of Heme polymerisation
type: Bioactivity

Antioxidant
type: Bioactivity

Antiviral
type: Bioactivity

Antitrypanosomal
type: Bioactivity

Insecticidal
type: Bioactivity

Cytotoxic
type: Bioactivity

Antimalarial
type: Bioactivity

Inhibition of Protease
type: Bioactivity

Antibacterial
type: Bioactivity

Antinociceptive
type: Bioactivity

Anti-inflamatory
type: Bioactivity

Nematostatic
type: Bioactivity

Anthelmintic
type: Bioactivity

Inhibition of Glycosidase
type: Bioactivity

Antileishmanial
type: Bioactivity

Inhibition of NF KB activation
type: Bioactivity

Antiangiogenic
type: Bioactivity

Anxiolytic
type: Bioactivity

Inhibition of ROS Production by Neutrophils
type: Bioactivity

Inhibition of NADPH Oxidase
type: Bioactivity

Inhibition of Myeloperoxidase
type: Bioactivity

Activation of Glucoamylase
type: Bioactivity

Inhibition of Glyceraldehyde-3- phosphate
type: Bioactivity

Inhibition of ATP synthesis
type: Bioactivity

Inhibition of basal electron transport
type: Bioactivity

Inhibition of phosphorylating electron transport
type: Bioactivity

Inhibition of uncoupled electron transport
type: Bioactivity

Cell growth inhbition
type: Bioactivity

Antichagasic
type: Bioactivity

Inhibition of Cathepsin V
type: Bioactivity

Inhibition of Cathepsin L
type: Bioactivity

Inhibition of Cathepsin B
type: Bioactivity

Antiallergenic
type: Bioactivity

Insect antennae response
type: Bioactivity

Molluscicidal
type: Bioactivity

Anti-ulcerogenic
type: Bioactivity

Anesthetic
type: Bioactivity

Induction of ROS production
type: Bioactivity

Inhibition of Tubulin polymerization
type: Bioactivity

Inhibition of Topoisomerase
type: Bioactivity

Inhibition of Cyclin-dependant Kinase (CDK)
type: Bioactivity

Mutagenic
type: Bioactivity

Genotoxic
type: Bioactivity

3815
type: UniqueIdentifiers
nubbe id: 505
iupac name: 3-(3,4-dihydroxyphenyl)-6-hydroxy-2H-chromen-2-one
inchi: 1S/C15H10O5/c16-10-2-4-14-9(5-10)6-11(15(19)20-14)8-1-3-12(17)13(18)7-8/h1-7,16-18H
inchikey: DGMLNAIZFZTEAP-UHFFFAOYSA-N

3815
type: TopologicalDescriptors
tpsa: 90.895

3815
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 3

3815
type: ConstitutionalDescriptors
logp coefficient: 2.265
lipinski rule of5 failures: 0

3815
type: MolecularDescriptors
molecular weight: 270.2369
monoisotopic mass: 270.05283
molecular volume: 224.049
nrotb: 1
molecular formula: C15H10O5

10341
type: UniqueIdentifiers
nubbe id: 1260
iupac name: methyl 3-[(2R,3R)-5-methoxy-2,3-dimethyl-6-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-6-(3-methylbut-2-en-1-yl)-4,7-dioxo-3,4,6,7-tetrahydro-2H-1-benzopyran-8-yl]hexanoate
inchi: 1S/C34H50O6/c1-12-13-25(18-27(35)38-10)28-31-29(30(36)23(8)24(9)40-31)33(39-11)34(32(28)37,17-16-21(4)5)19-26(22(6)7)15-14-20(2)3/h14,16,23-26H,6,12-13,15,17-19H2,1-5,7-11H3/t23-,24-,25?,26?,34?/m1/s1
inchikey: WOSAXPSFRBEFRQ-ORZQDWANSA-N

10341
type: TopologicalDescriptors
tpsa: 78.915

10341
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 0

10341
type: ConstitutionalDescriptors
logp coefficient: 7.106
lipinski rule of5 failures: 2

10341
type: MolecularDescriptors
molecular weight: 554.7572
monoisotopic mass: 554.3607
molecular volume: 562.49
nrotb: 14
molecular formula: C34H50O6

3817
type: UniqueIdentifiers
nubbe id: 506
iupac name: 2-(acetyloxy)-5-[6-(acetyloxy)-2-oxo-2H-chromen-3-yl]phenyl acetate
inchi: 1S/C21H16O8/c1-11(22)26-16-5-7-18-15(8-16)9-17(21(25)29-18)14-4-6-19(27-12(2)23)20(10-14)28-13(3)24/h4-10H,1-3H3
inchikey: NIKOXJGQDBJWSP-UHFFFAOYSA-N

3817
type: TopologicalDescriptors
tpsa: 109.126

3817
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 0

3817
type: ConstitutionalDescriptors
logp coefficient: 1.902
lipinski rule of5 failures: 0

3817
type: MolecularDescriptors
molecular weight: 396.3469
monoisotopic mass: 396.0845
molecular volume: 333.583
nrotb: 7
molecular formula: C21H16O8

63499
type: UniqueIdentifiers
nubbe id: 2427
iupac name: 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one
inchi: 1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3
inchikey: HRGUSFBJBOKSML-UHFFFAOYSA-N

63499
type: TopologicalDescriptors
tpsa: 109.363

63499
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 3

63499
type: ConstitutionalDescriptors
logp coefficient: 2.298
lipinski rule of5 failures: 0

63499
type: MolecularDescriptors
molecular weight: 330.2889
monoisotopic mass: 330.07394
molecular volume: 275.14
nrotb: 3
molecular formula: C17H14O7

3841
type: UniqueIdentifiers
nubbe id: 518
iupac name: 3-(2H-1,3-benzodioxol-5-yl)-6,7-dihydroxy-2H-chromen-2-one
inchi: 1S/C16H10O6/c17-11-4-9-3-10(16(19)22-14(9)6-12(11)18)8-1-2-13-15(5-8)21-7-20-13/h1-6,17-18H,7H2
inchikey: QIWBLBMFLODNJB-UHFFFAOYSA-N

3841
type: TopologicalDescriptors
tpsa: 89.135

3841
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 2

3841
type: ConstitutionalDescriptors
logp coefficient: 2.635
lipinski rule of5 failures: 0

3841
type: MolecularDescriptors
molecular weight: 298.247
monoisotopic mass: 298.04773
molecular volume: 239.96
nrotb: 1
molecular formula: C16H10O6

32587
type: UniqueIdentifiers
nubbe id: 2225
iupac name: (3R)-8-hydroxy-3,7-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one
inchi: 1S/C11H12O3/c1-6-3-4-8-5-7(2)14-11(13)9(8)10(6)12/h3-4,7,12H,5H2,1-2H3/t7-/m1/s1
inchikey: SLYRNFYMGDTQEZ-SSDOTTSWSA-N

32587
type: TopologicalDescriptors
tpsa: 46.533

32587
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 1

32587
type: ConstitutionalDescriptors
logp coefficient: 2.259
lipinski rule of5 failures: 0

32587
type: MolecularDescriptors
molecular weight: 192.2112
monoisotopic mass: 192.07864
molecular volume: 175.939
nrotb: 0
molecular formula: C11H12O3

3931
type: UniqueIdentifiers
nubbe id: 520
iupac name: (6aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6H,6aH,8H-furo[2,3-h]isochromene-6,8-dione
inchi: 1S/C23H25ClO6/c1-6-11(2)7-8-14-9-15-16(10-29-14)18-17(20(26)12(3)13(4)25)22(28)30-23(18,5)21(27)19(15)24/h7-13,25H,6H2,1-5H3/b8-7+/t11-,12-,13-,23-/m0/s1
inchikey: HWSQVPGTQUYLEQ-XURDPWNDSA-N

3931
type: TopologicalDescriptors
tpsa: 93.815

3931
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

3931
type: ConstitutionalDescriptors
logp coefficient: 3.223
lipinski rule of5 failures: 0

3931
type: MolecularDescriptors
molecular weight: 432.894
monoisotopic mass: 432.13397
molecular volume: 380.261
nrotb: 6
molecular formula: C23H25ClO6

3933
type: UniqueIdentifiers
nubbe id: 521
iupac name: (2S,3S)-4-[(6aS)-5-chloro-6a-methyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6,8-dioxo-6H,6aH,8H-furo[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl (2S)-2-methoxy-2-phenylacetate
inchi: 1S/C32H33ClO8/c1-7-17(2)13-14-21-15-22-23(16-39-21)25-24(30(36)41-32(25,5)29(35)26(22)33)27(34)18(3)19(4)40-31(37)28(38-6)20-11-9-8-10-12-20/h8-19,28H,7H2,1-6H3/b14-13+/t17-,18-,19-,28-,32-/m0/s1
inchikey: JLOJAJHRUNYSHQ-CUBKVUMBSA-N

3933
type: TopologicalDescriptors
tpsa: 109.126

3933
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 0

3933
type: ConstitutionalDescriptors
logp coefficient: 5.283
lipinski rule of5 failures: 2

3933
type: MolecularDescriptors
molecular weight: 581.053
monoisotopic mass: 580.1864
molecular volume: 513.993
nrotb: 11
molecular formula: C32H33ClO8

3073
type: UniqueIdentifiers
nubbe id: 348
iupac name: (7R,8S)-7,8-dihydroxy-3,7-dimethyl-6-oxo-7,8-dihydro-6H-isochromene-5-carbaldehyde
inchi: 1S/C12H12O5/c1-6-3-7-8(4-13)10(14)12(2,16)11(15)9(7)5-17-6/h3-5,11,15-16H,1-2H3/t11-,12-/m0/s1
inchikey: QVMUHZHZYCDMAI-RYUDHWBXSA-N

3073
type: TopologicalDescriptors
tpsa: 87.738

3073
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 2

3073
type: ConstitutionalDescriptors
logp coefficient: -0.722
lipinski rule of5 failures: 0

3073
type: MolecularDescriptors
molecular weight: 236.2207
monoisotopic mass: 236.06847
molecular volume: 202.642
nrotb: 1
molecular formula: C12H12O5

3935
type: UniqueIdentifiers
nubbe id: 522
iupac name: methyl 2-[4-(benzyloxy)-3,5-dimethoxyphenyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-2,5-dihydrofuran-3-carboxylate
inchi: 1/C31H34O9/c1-18-26(31(32)38-7)28(40-27(18)20-13-22(33-2)29(37-6)23(14-20)34-3)21-15-24(35-4)30(25(16-21)36-5)39-17-19-11-9-8-10-12-19/h8-16,27-28H,17H2,1-7H3
inchikey: BEJYFBKOQZFEST-UHFFFAOYNA-N

3935
type: TopologicalDescriptors
tpsa: 90.943

3935
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 0

3935
type: ConstitutionalDescriptors
logp coefficient: 5.046
lipinski rule of5 failures: 2

3935
type: MolecularDescriptors
molecular weight: 550.5963
monoisotopic mass: 550.2203
molecular volume: 500.681
nrotb: 12
molecular formula: C31H34O9

10343
type: UniqueIdentifiers
nubbe id: 1261
iupac name: methyl 3-[(2R,3R)-5-methoxy-2,3-dimethyl-6-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-6-(3-methylbut-2-en-1-yl)-4,7-dioxo-3,4,6,7-tetrahydro-2H-1-benzopyran-8-yl]hexanoate
inchi: 1S/C34H50O6/c1-12-13-25(18-27(35)38-10)28-31-29(30(36)23(8)24(9)40-31)33(39-11)34(32(28)37,17-16-21(4)5)19-26(22(6)7)15-14-20(2)3/h16,23-26H,2,6,12-15,17-19H2,1,3-5,7-11H3/t23-,24-,25?,26?,34?/m1/s1
inchikey: XFDFEAMAXLJKIR-ORZQDWANSA-N

10343
type: TopologicalDescriptors
tpsa: 78.915

10343
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 0

10343
type: ConstitutionalDescriptors
logp coefficient: 6.892
lipinski rule of5 failures: 2

10343
type: MolecularDescriptors
molecular weight: 554.7572
monoisotopic mass: 554.3607
molecular volume: 563.045
nrotb: 15
molecular formula: C34H50O6

10779
type: UniqueIdentifiers
nubbe id: 1327
iupac name: 4-(3,4-dimethoxyphenyl)-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8,13-tetraen-6-one
inchi: 1/C22H22O5/c1-22(2)10-9-15-17(27-22)8-6-14-16(23)12-19(26-21(14)15)13-5-7-18(24-3)20(11-13)25-4/h5-11,19H,12H2,1-4H3
inchikey: WBKMMUGBIOVPMR-UHFFFAOYNA-N

10779
type: TopologicalDescriptors
tpsa: 54.007

10779
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 0

10779
type: ConstitutionalDescriptors
logp coefficient: 4.008
lipinski rule of5 failures: 0

10779
type: MolecularDescriptors
molecular weight: 366.4071
monoisotopic mass: 366.14673
molecular volume: 332.485
nrotb: 3
molecular formula: C22H22O5

3163
type: UniqueIdentifiers
nubbe id: 426
iupac name: (3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl acetate
inchi: 1S/C17H16O7/c1-8(18)23-16-7-11-13(21)5-10(19)6-15(11)24-17(16)9-2-3-12(20)14(22)4-9/h2-6,16-17,19-22H,7H2,1H3/t16-,17?/m1/s1
inchikey: CCTIBFOBERZTCX-TZHYSIJRSA-N

3163
type: TopologicalDescriptors
tpsa: 116.451

3163
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 4

3163
type: ConstitutionalDescriptors
logp coefficient: 2.073
lipinski rule of5 failures: 0

3163
type: MolecularDescriptors
molecular weight: 332.3047
monoisotopic mass: 332.0896
molecular volume: 280.653
nrotb: 3
molecular formula: C17H16O7

10786
type: UniqueIdentifiers
nubbe id: 1329
iupac name: 4-hydroxy-5-methoxy-3-(4-methoxyphenyl)-8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one
inchi: 1S/C22H20O6/c1-22(2)10-9-14-15(28-22)11-16-18(20(14)26-4)19(23)17(21(24)27-16)12-5-7-13(25-3)8-6-12/h5-11,23H,1-4H3
inchikey: MBZKDBQDALOSRP-UHFFFAOYSA-N

10786
type: TopologicalDescriptors
tpsa: 78.141

10786
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

10786
type: ConstitutionalDescriptors
logp coefficient: 4.666
lipinski rule of5 failures: 0

10786
type: MolecularDescriptors
molecular weight: 380.3906
monoisotopic mass: 380.12598
molecular volume: 334.29
nrotb: 3
molecular formula: C22H20O6

10788
type: UniqueIdentifiers
nubbe id: 1330
iupac name: 4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-2H,8H-pyrano[2,3-h]chromen-2-one
inchi: 1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)24-20(23(17)30-5)21(28)19(25(29)31-24)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3
inchikey: AAKJUGSASOCUFQ-UHFFFAOYSA-N

10788
type: TopologicalDescriptors
tpsa: 89.135

10788
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 2

10788
type: ConstitutionalDescriptors
logp coefficient: 5.913
lipinski rule of5 failures: 1

10788
type: MolecularDescriptors
molecular weight: 434.481
monoisotopic mass: 434.17294
molecular volume: 394.102
nrotb: 4
molecular formula: C26H26O6

15263
type: UniqueIdentifiers
nubbe id: 1740
iupac name: 1-methyl-4-(propan-2-ylidene)cyclohex-1-ene
inchi: 1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
inchikey: MOYAFQVGZZPNRA-UHFFFAOYSA-N

15263
type: TopologicalDescriptors
tpsa: 0.0

15263
type: ElectronicDescriptors
h bond acceptor count: 0
h bond donor count: 0

15263
type: ConstitutionalDescriptors
logp coefficient: 3.666
lipinski rule of5 failures: 0

15263
type: MolecularDescriptors
molecular weight: 136.234
monoisotopic mass: 136.1252
molecular volume: 156.715
nrotb: 0
molecular formula: C10H16

15874
type: UniqueIdentifiers
nubbe id: 1916
iupac name: tridecan-2-one
inchi: 1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3
inchikey: CYIFVRUOHKNECG-UHFFFAOYSA-N

15874
type: TopologicalDescriptors
tpsa: 17.071

15874
type: ElectronicDescriptors
h bond acceptor count: 1
h bond donor count: 0

15874
type: ConstitutionalDescriptors
logp coefficient: 5.337
lipinski rule of5 failures: 1

15874
type: MolecularDescriptors
molecular weight: 198.3449
monoisotopic mass: 198.19836
molecular volume: 232.758
nrotb: 10
molecular formula: C13H26O

16029
type: UniqueIdentifiers
nubbe id: 1972
iupac name: 3-(methyldisulfanyl)prop-1-ene
inchi: 1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3
inchikey: XNZOTQPMYMCTBZ-UHFFFAOYSA-N

16029
type: TopologicalDescriptors
tpsa: 0.0

16029
type: ElectronicDescriptors
h bond acceptor count: 0
h bond donor count: 0

16029
type: ConstitutionalDescriptors
logp coefficient: 1.982
lipinski rule of5 failures: 0

16029
type: MolecularDescriptors
molecular weight: 120.236
monoisotopic mass: 120.00674
molecular volume: 109.986
nrotb: 3
molecular formula: C4H8S2

63486
type: UniqueIdentifiers
nubbe id: 2426
iupac name: (3R,4R,4aR,6aS,6bR,8aR,12aR,12bS,14aR,14bS)-4,4a,6b,8a,11,11,12b,14a-octamethyl-docosahydropicen-3-ol
inchi: 1S/C30H52O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30-/m0/s1
inchikey: XCDQFROEGGNAER-PODLGBGDSA-N

63486
type: TopologicalDescriptors
tpsa: 20.228

63486
type: ElectronicDescriptors
h bond acceptor count: 1
h bond donor count: 1

63486
type: ConstitutionalDescriptors
logp coefficient: 8.039
lipinski rule of5 failures: 1

63486
type: MolecularDescriptors
molecular weight: 428.7333
monoisotopic mass: 428.40182
molecular volume: 466.912
nrotb: 0
molecular formula: C30H52O

32523
type: UniqueIdentifiers
nubbe id: 2218
iupac name: (1S,2R)-2-{2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}-1-(3,4,5-trimethoxyphenyl)propan-1-ol
inchi: 1S/C22H28O6/c1-7-8-15-9-10-17(18(11-15)24-3)28-14(2)21(23)16-12-19(25-4)22(27-6)20(13-16)26-5/h7-14,21,23H,1-6H3/b8-7+/t14-,21-/m1/s1
inchikey: LNEPYGTUEWFPKT-CUPZOLRKSA-N

32523
type: TopologicalDescriptors
tpsa: 66.398

32523
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

32523
type: ConstitutionalDescriptors
logp coefficient: 3.494
lipinski rule of5 failures: 0

32523
type: MolecularDescriptors
molecular weight: 388.4541
monoisotopic mass: 388.1886
molecular volume: 368.832
nrotb: 9
molecular formula: C22H28O6

16031
type: UniqueIdentifiers
nubbe id: 1973
iupac name: 3H-1,2-dithiole
inchi: 1S/C3H4S2/c1-2-4-5-3-1/h1-2H,3H2
inchikey: PCGDBWLKAYKBTN-UHFFFAOYSA-N

16031
type: TopologicalDescriptors
tpsa: 0.0

16031
type: ElectronicDescriptors
h bond acceptor count: 0
h bond donor count: 0

16031
type: ConstitutionalDescriptors
logp coefficient: 1.376
lipinski rule of5 failures: 0

16031
type: MolecularDescriptors
molecular weight: 104.194
monoisotopic mass: 103.97544
molecular volume: 82.269
nrotb: 0
molecular formula: C3H4S2

63648
type: UniqueIdentifiers
nubbe id: 2435
iupac name: 1-(3,4-dimethoxyphenyl)-2-{2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}propan-1-one
inchi: 1/C21H24O5/c1-6-7-15-8-10-18(19(12-15)24-4)26-14(2)21(22)16-9-11-17(23-3)20(13-16)25-5/h6-14H,1-5H3/b7-6+
inchikey: IQQVVIZXMFMANE-VOTSOKGWNA-N

63648
type: TopologicalDescriptors
tpsa: 54.007

63648
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 0

63648
type: ConstitutionalDescriptors
logp coefficient: 3.843
lipinski rule of5 failures: 0

63648
type: MolecularDescriptors
molecular weight: 356.4123
monoisotopic mass: 356.16238
molecular volume: 337.424
nrotb: 8
molecular formula: C21H24O5

16033
type: UniqueIdentifiers
nubbe id: 1974
iupac name: 3-(propyldisulfanyl)prop-1-ene
inchi: 1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3
inchikey: FCSSPCOFDUKHPV-UHFFFAOYSA-N

16033
type: TopologicalDescriptors
tpsa: 0.0

16033
type: ElectronicDescriptors
h bond acceptor count: 0
h bond donor count: 0

16033
type: ConstitutionalDescriptors
logp coefficient: 2.86
lipinski rule of5 failures: 0

16033
type: MolecularDescriptors
molecular weight: 148.289
monoisotopic mass: 148.03804
molecular volume: 143.59
nrotb: 5
molecular formula: C6H12S2

16035
type: UniqueIdentifiers
nubbe id: 1975
iupac name: 3-(prop-2-en-1-yldisulfanyl)prop-1-ene
inchi: 1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
inchikey: PFRGXCVKLLPLIP-UHFFFAOYSA-N

16035
type: TopologicalDescriptors
tpsa: 0.0

16035
type: ElectronicDescriptors
h bond acceptor count: 0
h bond donor count: 0

16035
type: ConstitutionalDescriptors
logp coefficient: 2.626
lipinski rule of5 failures: 0

16035
type: MolecularDescriptors
molecular weight: 146.274
monoisotopic mass: 146.02238
molecular volume: 137.958
nrotb: 5
molecular formula: C6H10S2

16037
type: UniqueIdentifiers
nubbe id: 1976
iupac name: 1-methyl-3-(prop-2-en-1-yl)trisulfane
inchi: 1S/C4H8S3/c1-3-4-6-7-5-2/h3H,1,4H2,2H3
inchikey: JGMPRNFEEAJLAJ-UHFFFAOYSA-N

16037
type: TopologicalDescriptors
tpsa: 0.0

16037
type: ElectronicDescriptors
h bond acceptor count: 0
h bond donor count: 0

16037
type: ConstitutionalDescriptors
logp coefficient: 2.482
lipinski rule of5 failures: 0

16037
type: MolecularDescriptors
molecular weight: 152.301
monoisotopic mass: 151.9788
molecular volume: 128.114
nrotb: 4
molecular formula: C4H8S3

63661
type: UniqueIdentifiers
nubbe id: 2436
iupac name: 18-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14(19),15,17-hexaene
inchi: 1/C19H19NO3/c1-20-7-6-12-9-15-19(23-10-22-15)18-16(12)13(20)8-11-4-3-5-14(21-2)17(11)18/h3-5,9,13H,6-8,10H2,1-2H3
inchikey: SKQCMMAAFNFEPY-UHFFFAOYNA-N

63661
type: TopologicalDescriptors
tpsa: 30.94

63661
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

63661
type: ConstitutionalDescriptors
logp coefficient: 3.508
lipinski rule of5 failures: 0

63661
type: MolecularDescriptors
molecular weight: 309.3591
monoisotopic mass: 309.1365
molecular volume: 279.822
nrotb: 1
molecular formula: C19H19NO3

3019
type: UniqueIdentifiers
nubbe id: 298
iupac name: 5-hydroxy-2-(hydroxymethyl)-7-methoxy-6-methyl-4H-chromen-4-one
inchi: 1S/C12H12O5/c1-6-9(16-2)4-10-11(12(6)15)8(14)3-7(5-13)17-10/h3-4,13,15H,5H2,1-2H3
inchikey: XFEMHOWGRYGXDK-UHFFFAOYSA-N

3019
type: TopologicalDescriptors
tpsa: 79.901

3019
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 2

3019
type: ConstitutionalDescriptors
logp coefficient: 1.513
lipinski rule of5 failures: 0

3019
type: MolecularDescriptors
molecular weight: 236.2207
monoisotopic mass: 236.06847
molecular volume: 203.531
nrotb: 2
molecular formula: C12H12O5

3798
type: UniqueIdentifiers
nubbe id: 497
iupac name: 1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol
inchi: 1/C12H14O4/c1-5-9(13)8-6-10(14-2)12(16-4)11(7-8)15-3/h1,6-7,9,13H,2-4H3
inchikey: QLURCXIOPBRTBZ-UHFFFAOYNA-N

3798
type: TopologicalDescriptors
tpsa: 47.93

3798
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

3798
type: ConstitutionalDescriptors
logp coefficient: 0.917
lipinski rule of5 failures: 0

3798
type: MolecularDescriptors
molecular weight: 222.2372
monoisotopic mass: 222.0892
molecular volume: 207.784
nrotb: 4
molecular formula: C12H14O4

3802
type: UniqueIdentifiers
nubbe id: 499
iupac name: 3,3-diethyl (2S,5S)-2-[4-(benzyloxy)-3,5-dimethoxyphenyl]-4-methylidene-5-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate
inchi: 1S/C35H40O11/c1-9-43-33(36)35(34(37)44-10-2)21(3)29(23-16-25(38-4)30(42-8)26(17-23)39-5)46-32(35)24-18-27(40-6)31(28(19-24)41-7)45-20-22-14-12-11-13-15-22/h11-19,29,32H,3,9-10,20H2,1-2,4-8H3/t29-,32+/m1/s1
inchikey: AOHQZMWXPXGAPG-PPTMTGTBSA-N

3802
type: TopologicalDescriptors
tpsa: 117.248

3802
type: ElectronicDescriptors
h bond acceptor count: 11
h bond donor count: 0

3802
type: ConstitutionalDescriptors
logp coefficient: 5.309
lipinski rule of5 failures: 3

3802
type: MolecularDescriptors
molecular weight: 636.6855
monoisotopic mass: 636.2571
molecular volume: 579.071
nrotb: 16
molecular formula: C35H40O11

3804
type: UniqueIdentifiers
nubbe id: 500
iupac name: (2R,5S)-2-[4-(benzyloxy)-3,5-dimethoxyphenyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-2,5-dihydrofuran-3-carboxylic acid
inchi: 1S/C30H32O9/c1-17-25(30(31)32)27(39-26(17)19-12-21(33-2)28(37-6)22(13-19)34-3)20-14-23(35-4)29(24(15-20)36-5)38-16-18-10-8-7-9-11-18/h7-15,26-27H,16H2,1-6H3,(H,31,32)/t26-,27-/m1/s1
inchikey: IVSSXNYVGDIMKC-KAYWLYCHSA-N

3804
type: TopologicalDescriptors
tpsa: 101.937

3804
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 1

3804
type: ConstitutionalDescriptors
logp coefficient: 4.43
lipinski rule of5 failures: 1

3804
type: MolecularDescriptors
molecular weight: 536.5697
monoisotopic mass: 536.20465
molecular volume: 483.153
nrotb: 11
molecular formula: C30H32O9

3831
type: UniqueIdentifiers
nubbe id: 513
iupac name: (2S,5S)-2-[4-(benzyloxy)-3,5-dimethoxyphenyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-2,5-dihydrofuran-3-carboxylic acid
inchi: 1S/C30H32O9/c1-17-25(30(31)32)27(39-26(17)19-12-21(33-2)28(37-6)22(13-19)34-3)20-14-23(35-4)29(24(15-20)36-5)38-16-18-10-8-7-9-11-18/h7-15,26-27H,16H2,1-6H3,(H,31,32)/t26-,27+/m1/s1
inchikey: IVSSXNYVGDIMKC-SXOMAYOGSA-N

3831
type: TopologicalDescriptors
tpsa: 101.937

3831
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 1

3831
type: ConstitutionalDescriptors
logp coefficient: 4.43
lipinski rule of5 failures: 1

3831
type: MolecularDescriptors
molecular weight: 536.5697
monoisotopic mass: 536.20465
molecular volume: 483.153
nrotb: 11
molecular formula: C30H32O9

3835
type: UniqueIdentifiers
nubbe id: 515
iupac name: 2-amino-1-(2,5-dimethoxyphenyl)ethan-1-ol
inchi: 1/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3
inchikey: VFRCNXKYZVQYLX-UHFFFAOYNA-N

3835
type: TopologicalDescriptors
tpsa: 64.719

3835
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 3

3835
type: ConstitutionalDescriptors
logp coefficient: -0.028
lipinski rule of5 failures: 0

3835
type: MolecularDescriptors
molecular weight: 197.231
monoisotopic mass: 197.1052
molecular volume: 188.071
nrotb: 4
molecular formula: C10H15NO3

3943
type: UniqueIdentifiers
nubbe id: 526
iupac name: 4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenol
inchi: 1/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3
inchikey: BJMZZPKIBSAQBA-UHFFFAOYNA-N

3943
type: TopologicalDescriptors
tpsa: 75.632

3943
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 1

3943
type: ConstitutionalDescriptors
logp coefficient: 3.801
lipinski rule of5 failures: 0

3943
type: MolecularDescriptors
molecular weight: 418.4801
monoisotopic mass: 418.19916
molecular volume: 389.774
nrotb: 7
molecular formula: C23H30O7

4201
type: UniqueIdentifiers
nubbe id: 651
iupac name: 8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one
inchi: 1S/C14H12O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-8H,1-2H3
inchikey: QOTBQNVNUBKJMS-UHFFFAOYSA-N

4201
type: TopologicalDescriptors
tpsa: 39.445

4201
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 0

4201
type: ConstitutionalDescriptors
logp coefficient: 3.192
lipinski rule of5 failures: 0

4201
type: MolecularDescriptors
molecular weight: 228.2433
monoisotopic mass: 228.07864
molecular volume: 203.772
nrotb: 0
molecular formula: C14H12O3

4232
type: UniqueIdentifiers
nubbe id: 665
iupac name: 7-hydroxy-2H-chromen-2-one
inchi: 1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
inchikey: ORHBXUUXSCNDEV-UHFFFAOYSA-N

4232
type: TopologicalDescriptors
tpsa: 50.439

4232
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 1

4232
type: ConstitutionalDescriptors
logp coefficient: 1.511
lipinski rule of5 failures: 0

4232
type: MolecularDescriptors
molecular weight: 162.1421
monoisotopic mass: 162.0317
molecular volume: 136.605
nrotb: 0
molecular formula: C9H6O3

4255
type: UniqueIdentifiers
nubbe id: 675
iupac name: (2S,3S)-4-{5-chloro-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6,8-dioxo-6H,6aH,8H-furo[2,3-h]isochromen-9-yl}-3-methyl-4-oxobutan-2-yl (2R)-2-methoxy-2-phenylacetate
inchi: 1S/C31H31ClO8/c1-6-16(2)12-13-20-14-21-22(15-38-20)23-24(30(35)40-29(23)27(34)25(21)32)26(33)17(3)18(4)39-31(36)28(37-5)19-10-8-7-9-11-19/h7-18,28-29H,6H2,1-5H3/b13-12+/t16-,17-,18-,28+,29?/m0/s1
inchikey: AHNBTXOECDZQFQ-SYJSAGKOSA-N

4255
type: TopologicalDescriptors
tpsa: 109.126

4255
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 0

4255
type: ConstitutionalDescriptors
logp coefficient: 4.837
lipinski rule of5 failures: 1

4255
type: MolecularDescriptors
molecular weight: 567.026
monoisotopic mass: 566.1707
molecular volume: 497.756
nrotb: 11
molecular formula: C31H31ClO8

2866
type: UniqueIdentifiers
nubbe id: 147
iupac name: 5-hydroxy-6,7-dimethoxy-2-methyl-4H-chromen-4-one
inchi: 1S/C12H12O5/c1-6-4-7(13)10-8(17-6)5-9(15-2)12(16-3)11(10)14/h4-5,14H,1-3H3
inchikey: PJCFJNHVNWMRPD-UHFFFAOYSA-N

2866
type: TopologicalDescriptors
tpsa: 68.907

2866
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

2866
type: ConstitutionalDescriptors
logp coefficient: 1.568
lipinski rule of5 failures: 0

2866
type: MolecularDescriptors
molecular weight: 236.2207
monoisotopic mass: 236.06847
molecular volume: 204.257
nrotb: 2
molecular formula: C12H12O5

4593
type: UniqueIdentifiers
nubbe id: 833
iupac name: (7R,8S)-5-{[(7R,8S)-7,8-dihydroxy-3,7-dimethyl-6-oxo-7,8-dihydro-6H-isochromen-5-yl]methyl}-7,8-dihydroxy-3,7-dimethyl-7,8-dihydro-6H-isochromen-6-one
inchi: 1S/C23H24O8/c1-10-5-12-14(18(24)22(3,28)20(26)16(12)8-30-10)7-15-13-6-11(2)31-9-17(13)21(27)23(4,29)19(15)25/h5-6,8-9,20-21,26-29H,7H2,1-4H3/t20-,21-,22-,23-/m0/s1
inchikey: NUEAJZBUQLVGMV-MLCQCVOFSA-N

4593
type: TopologicalDescriptors
tpsa: 141.334

4593
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 4

4593
type: ConstitutionalDescriptors
logp coefficient: -1.125
lipinski rule of5 failures: 0

4593
type: MolecularDescriptors
molecular weight: 428.4319
monoisotopic mass: 428.14713
molecular volume: 371.485
nrotb: 2
molecular formula: C23H24O8

3819
type: UniqueIdentifiers
nubbe id: 507
iupac name: 7-{[(7R,8S)-7,8-dihydroxy-3,7-dimethyl-6-oxo-7,8-dihydro-6H-isochromen-5-yl]methyl}-6,8-dihydroxy-3,5-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one
inchi: 1S/C23H24O8/c1-9-5-13-14(20(26)23(4,29)21(27)16(13)8-30-9)7-15-18(24)11(3)12-6-10(2)31-22(28)17(12)19(15)25/h5,8,10,21,24-25,27,29H,6-7H2,1-4H3/t10?,21-,23-/m0/s1
inchikey: UJXVDLGXWVPAKY-QMVKSQMMSA-N

3819
type: TopologicalDescriptors
tpsa: 137.428

3819
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 4

3819
type: ConstitutionalDescriptors
logp coefficient: 1.22
lipinski rule of5 failures: 0

3819
type: MolecularDescriptors
molecular weight: 428.4319
monoisotopic mass: 428.14713
molecular volume: 371.783
nrotb: 2
molecular formula: C23H24O8

3821
type: UniqueIdentifiers
nubbe id: 508
iupac name: 6-{[(7R,8S)-7,8-dihydroxy-3,7-dimethyl-6-oxo-7,8-dihydro-6H-isochromen-5-yl]methyl}-5,7-dihydroxy-2,8-dimethyl-4H-chromen-4-one
inchi: 1S/C23H22O8/c1-9-5-12-13(21(27)23(4,29)22(28)15(12)8-30-9)7-14-18(25)11(3)20-17(19(14)26)16(24)6-10(2)31-20/h5-6,8,22,25-26,28-29H,7H2,1-4H3/t22-,23-/m0/s1
inchikey: HCHRGLQLQWKNMJ-GOTSBHOMSA-N

3821
type: TopologicalDescriptors
tpsa: 141.334

3821
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 4

3821
type: ConstitutionalDescriptors
logp coefficient: 1.135
lipinski rule of5 failures: 0

3821
type: MolecularDescriptors
molecular weight: 426.416
monoisotopic mass: 426.13147
molecular volume: 365.57
nrotb: 2
molecular formula: C23H22O8

3937
type: UniqueIdentifiers
nubbe id: 523
iupac name: [(2R,5S)-2-[4-(benzyloxy)-3,5-dimethoxyphenyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-2,5-dihydrofuran-3-yl]methanol
inchi: 1S/C30H34O8/c1-18-22(16-31)28(38-27(18)20-12-23(32-2)29(36-6)24(13-20)33-3)21-14-25(34-4)30(26(15-21)35-5)37-17-19-10-8-7-9-11-19/h7-15,27-28,31H,16-17H2,1-6H3/t27-,28-/m1/s1
inchikey: OVWWCCKGQZGJEM-VSGBNLITSA-N

3937
type: TopologicalDescriptors
tpsa: 84.866

3937
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 1

3937
type: ConstitutionalDescriptors
logp coefficient: 4.552
lipinski rule of5 failures: 1

3937
type: MolecularDescriptors
molecular weight: 522.5862
monoisotopic mass: 522.22534
molecular volume: 480.971
nrotb: 11
molecular formula: C30H34O8

63510
type: UniqueIdentifiers
nubbe id: 2428
iupac name: (1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one
inchi: 1S/C30H48O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-24H,8,10-19H2,1-7H3/t21-,22-,23+,24+,27-,28+,29-,30+/m1/s1
inchikey: NAJCQAAOHKVCES-ZZOQNIIDSA-N

63510
type: TopologicalDescriptors
tpsa: 17.071

63510
type: ElectronicDescriptors
h bond acceptor count: 1
h bond donor count: 0

63510
type: ConstitutionalDescriptors
logp coefficient: 8.051
lipinski rule of5 failures: 1

63510
type: MolecularDescriptors
molecular weight: 424.7015
monoisotopic mass: 424.3705
molecular volume: 455.402
nrotb: 4
molecular formula: C30H48O

63523
type: UniqueIdentifiers
nubbe id: 2429
iupac name: (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol
inchi: 1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1
inchikey: ONQRKEUAIJMULO-YBXTVTTCSA-N

63523
type: TopologicalDescriptors
tpsa: 20.228

63523
type: ElectronicDescriptors
h bond acceptor count: 1
h bond donor count: 1

63523
type: ConstitutionalDescriptors
logp coefficient: 8.214
lipinski rule of5 failures: 1

63523
type: MolecularDescriptors
molecular weight: 426.7174
monoisotopic mass: 426.38617
molecular volume: 461.264
nrotb: 4
molecular formula: C30H50O

63536
type: UniqueIdentifiers
nubbe id: 2430
iupac name: 3,5-dihydroxy-7-methoxy-2-phenyl-4H-chromen-4-one
inchi: 1S/C16H12O5/c1-20-10-7-11(17)13-12(8-10)21-16(15(19)14(13)18)9-5-3-2-4-6-9/h2-8,17,19H,1H3
inchikey: PVJNLMXWZXXHSZ-UHFFFAOYSA-N

63536
type: TopologicalDescriptors
tpsa: 79.901

63536
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 2

63536
type: ConstitutionalDescriptors
logp coefficient: 3.187
lipinski rule of5 failures: 0

63536
type: MolecularDescriptors
molecular weight: 284.2635
monoisotopic mass: 284.06848
molecular volume: 241.577
nrotb: 2
molecular formula: C16H12O5

63549
type: UniqueIdentifiers
nubbe id: 2431
iupac name: (2S)-5-hydroxy-7-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
inchi: 1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3/t14-/m0/s1
inchikey: ORJDDOBAOGKRJV-AWEZNQCLSA-N

63549
type: TopologicalDescriptors
tpsa: 55.767

63549
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

63549
type: ConstitutionalDescriptors
logp coefficient: 3.132
lipinski rule of5 failures: 0

63549
type: MolecularDescriptors
molecular weight: 270.28
monoisotopic mass: 270.0892
molecular volume: 239.772
nrotb: 2
molecular formula: C16H14O4

3704
type: UniqueIdentifiers
nubbe id: 454
iupac name: (2S,3S,6R)-6-(11,12-dihydroxydodecyl)-2-methylpiperidin-3-yl acetate
inchi: 1S/C20H39NO4/c1-16-20(25-17(2)23)14-13-18(21-16)11-9-7-5-3-4-6-8-10-12-19(24)15-22/h16,18-22,24H,3-15H2,1-2H3/t16-,18+,19?,20-/m0/s1
inchikey: MJPZKLRGLLDPRZ-UVIIYCAGSA-N

3704
type: TopologicalDescriptors
tpsa: 78.788

3704
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 3

3704
type: ConstitutionalDescriptors
logp coefficient: 4.182
lipinski rule of5 failures: 0

3704
type: MolecularDescriptors
molecular weight: 357.528
monoisotopic mass: 357.2879
molecular volume: 377.056
nrotb: 14
molecular formula: C20H39NO4

3087
type: UniqueIdentifiers
nubbe id: 362
iupac name: methyl (1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylate
inchi: 1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1
inchikey: MZNIJRAPCCELQX-AWOKGZDASA-N

3087
type: TopologicalDescriptors
tpsa: 153.75

3087
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 5

3087
type: ConstitutionalDescriptors
logp coefficient: 0.163
lipinski rule of5 failures: 0

3087
type: MolecularDescriptors
molecular weight: 368.3353
monoisotopic mass: 368.11072
molecular volume: 313.795
nrotb: 6
molecular formula: C17H20O9

32634
type: UniqueIdentifiers
nubbe id: 2227
iupac name: 18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1,6,8,10,12(20),14,16,18-octaen-13-one
inchi: 1S/C18H11NO4/c1-21-11-4-2-3-10-14(11)15-13-9(5-6-19-16(13)17(10)20)7-12-18(15)23-8-22-12/h2-7H,8H2,1H3
inchikey: LENYISKFJJQKGE-UHFFFAOYSA-N

32634
type: TopologicalDescriptors
tpsa: 57.665

32634
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 0

32634
type: ConstitutionalDescriptors
logp coefficient: 3.311
lipinski rule of5 failures: 0

32634
type: MolecularDescriptors
molecular weight: 305.2842
monoisotopic mass: 305.06882
molecular volume: 252.904
nrotb: 1
molecular formula: C18H11NO4

3095
type: UniqueIdentifiers
nubbe id: 370
iupac name: 1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one
inchi: 1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1
inchikey: AEDDIBAIWPIIBD-ZJKJAXBQSA-N

3095
type: TopologicalDescriptors
tpsa: 201.269

3095
type: ElectronicDescriptors
h bond acceptor count: 11
h bond donor count: 8

3095
type: ConstitutionalDescriptors
logp coefficient: -0.162
lipinski rule of5 failures: 2

3095
type: MolecularDescriptors
molecular weight: 422.3396
monoisotopic mass: 422.0849
molecular volume: 335.804
nrotb: 2
molecular formula: C19H18O11

3062
type: UniqueIdentifiers
nubbe id: 339
iupac name: methyl (1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7H,7aH-cyclopenta[c]pyran-4-carboxylate
inchi: 1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9-,10-,11-,12+,13-,15+,16+,17+/m1/s1
inchikey: XJMPAUZQVRGFRE-DUMNYRKASA-N

3062
type: TopologicalDescriptors
tpsa: 175.375

3062
type: ElectronicDescriptors
h bond acceptor count: 11
h bond donor count: 6

3062
type: ConstitutionalDescriptors
logp coefficient: -2.314
lipinski rule of5 failures: 2

3062
type: MolecularDescriptors
molecular weight: 404.3659
monoisotopic mass: 404.13187
molecular volume: 339.262
nrotb: 6
molecular formula: C17H24O11

33647
type: UniqueIdentifiers
nubbe id: 2264
iupac name: 2-[3-(acetyloxy)-5,8-dimethylnaphthalen-2-yl]propan-2-yl acetate
inchi: 1S/C19H22O4/c1-11-7-8-12(2)16-10-18(22-13(3)20)17(9-15(11)16)19(5,6)23-14(4)21/h7-10H,1-6H3
inchikey: KERQGMIJCAPSCY-UHFFFAOYSA-N

33647
type: TopologicalDescriptors

33647
type: ElectronicDescriptors

33647
type: ConstitutionalDescriptors

33647
type: MolecularDescriptors
molecular weight: 695.305
monoisotopic mass: 695.123

10792
type: UniqueIdentifiers
nubbe id: 1331
iupac name: 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]propan-2-ol
inchi: 1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,15-/m1/s1
inchikey: GFJIQNADMLPFOW-VNHYZAJKSA-N

10792
type: TopologicalDescriptors
tpsa: 20.228

10792
type: ElectronicDescriptors
h bond acceptor count: 1
h bond donor count: 1

10792
type: ConstitutionalDescriptors
logp coefficient: 4.354
lipinski rule of5 failures: 0

10792
type: MolecularDescriptors
molecular weight: 222.3663
monoisotopic mass: 222.19836
molecular volume: 248.585
nrotb: 3
molecular formula: C15H26O

10794
type: UniqueIdentifiers
nubbe id: 1332
iupac name: 9-hydroxy-13,13-dimethyl-2-(3-methylbut-2-en-1-yl)-7-oxo-5-phenyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9,11-tetraen-6-yl acetate
inchi: 1/C27H28O6/c1-15(2)11-12-19-24-18(13-14-27(4,5)33-24)21(29)20-22(30)26(31-16(3)28)23(32-25(19)20)17-9-7-6-8-10-17/h6-11,13-14,23,26,29H,12H2,1-5H3
inchikey: ODHBZKZVTFSCIW-UHFFFAOYNA-N

10794
type: TopologicalDescriptors
tpsa: 82.072

10794
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

10794
type: ConstitutionalDescriptors
logp coefficient: 5.642
lipinski rule of5 failures: 1

10794
type: MolecularDescriptors
molecular weight: 448.5076
monoisotopic mass: 448.1886
molecular volume: 411.307
nrotb: 5
molecular formula: C27H28O6

63559
type: UniqueIdentifiers
nubbe id: 2432
iupac name: (2S)-5,7-dimethoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
inchi: 1S/C17H16O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-9,14H,10H2,1-2H3/t14-/m0/s1
inchikey: IAFBOKYTDSDNHV-AWEZNQCLSA-N

63559
type: TopologicalDescriptors
tpsa: 44.773

63559
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

63559
type: ConstitutionalDescriptors
logp coefficient: 3.2
lipinski rule of5 failures: 0

63559
type: MolecularDescriptors
molecular weight: 284.3065
monoisotopic mass: 284.10486
molecular volume: 257.299
nrotb: 3
molecular formula: C17H16O4

63569
type: UniqueIdentifiers
nubbe id: 2433
iupac name: (2E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
inchi: 1S/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3/b9-8+
inchikey: QKQLSQLKXBHUSO-CMDGGOBGSA-N

63569
type: TopologicalDescriptors
tpsa: 55.767

63569
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

63569
type: ConstitutionalDescriptors
logp coefficient: 3.769
lipinski rule of5 failures: 0

63569
type: MolecularDescriptors
molecular weight: 284.3065
monoisotopic mass: 284.10486
molecular volume: 260.962
nrotb: 5
molecular formula: C17H16O4

3939
type: UniqueIdentifiers
nubbe id: 524
iupac name: [(2S,5S)-2-[4-(benzyloxy)-3,5-dimethoxyphenyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-2,5-dihydrofuran-3-yl]methanol
inchi: 1S/C30H34O8/c1-18-22(16-31)28(38-27(18)20-12-23(32-2)29(36-6)24(13-20)33-3)21-14-25(34-4)30(26(15-21)35-5)37-17-19-10-8-7-9-11-19/h7-15,27-28,31H,16-17H2,1-6H3/t27-,28+/m1/s1
inchikey: OVWWCCKGQZGJEM-IZLXSDGUSA-N

3939
type: TopologicalDescriptors
tpsa: 84.866

3939
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 1

3939
type: ConstitutionalDescriptors
logp coefficient: 4.552
lipinski rule of5 failures: 1

3939
type: MolecularDescriptors
molecular weight: 522.5862
monoisotopic mass: 522.22534
molecular volume: 480.971
nrotb: 11
molecular formula: C30H34O8

3951
type: UniqueIdentifiers
nubbe id: 530
iupac name: 4-[(2S,5S)-3-(hydroxymethyl)-4-methyl-5-(3,4,5-trimethoxyphenyl)-2,5-dihydrofuran-2-yl]-2,6-dimethoxyphenol
inchi: 1S/C23H28O8/c1-12-15(11-24)22(14-7-16(26-2)20(25)17(8-14)27-3)31-21(12)13-9-18(28-4)23(30-6)19(10-13)29-5/h7-10,21-22,24-25H,11H2,1-6H3/t21-,22+/m1/s1
inchikey: OSXPGLZWHFLXCN-YADHBBJMSA-N

3951
type: TopologicalDescriptors
tpsa: 95.86

3951
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 2

3951
type: ConstitutionalDescriptors
logp coefficient: 2.681
lipinski rule of5 failures: 0

3951
type: MolecularDescriptors
molecular weight: 432.4636
monoisotopic mass: 432.1784
molecular volume: 391.794
nrotb: 8
molecular formula: C23H28O8

34470
type: UniqueIdentifiers
nubbe id: 2376
iupac name: (11R)-12,12-dimethyl-6-(propan-2-yl)tricyclo[9.4.0.0³,⁸]pentadeca-3(8),4,6-triene-4,5-diol
inchi: 1S/C20H30O2/c1-12(2)15-10-13-7-8-17-14(6-5-9-20(17,3)4)11-16(13)19(22)18(15)21/h10,12,14,17,21-22H,5-9,11H2,1-4H3/t14?,17-/m1/s1
inchikey: BPLSSVSOQVAUAE-FBMWCMRBSA-N

34470
type: TopologicalDescriptors
tpsa: 40.456

34470
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 2

34470
type: ConstitutionalDescriptors
logp coefficient: 5.867
lipinski rule of5 failures: 1

34470
type: MolecularDescriptors
molecular weight: 302.451
monoisotopic mass: 302.22458
molecular volume: 312.437
nrotb: 1
molecular formula: C20H30O2

4140
type: UniqueIdentifiers
nubbe id: 621
iupac name: (2S)-2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one
inchi: 1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3/t16-/m0/s1
inchikey: JCDLLLXYAICSQV-INIZCTEOSA-N

4140
type: TopologicalDescriptors
tpsa: 59.673

4140
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

4140
type: ConstitutionalDescriptors
logp coefficient: 3.903
lipinski rule of5 failures: 0

4140
type: MolecularDescriptors
molecular weight: 314.3756
monoisotopic mass: 314.1518
molecular volume: 295.359
nrotb: 3
molecular formula: C19H22O4

3782
type: UniqueIdentifiers
nubbe id: 490
iupac name: (2R,3R,4E)-5-[(1S,10S,12R,13R,14R,17R)-8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-trien-5-yl]-3-methylpent-4-en-2-yl (2S)-2-methoxy-2-phenylacetate
inchi: 1S/C32H35ClO9/c1-16(18(3)40-30(36)27(38-6)20-10-8-7-9-11-20)12-13-21-14-22-23(15-39-21)24-25-29(35)41-19(4)17(2)32(25,37)42-31(24,5)28(34)26(22)33/h7-19,24-25,27,37H,1-6H3/b13-12+/t16-,17-,18-,19-,24-,25+,27+,31+,32-/m1/s1
inchikey: YGYZBXBBPDYHSJ-DERQYMCZSA-N

3782
type: TopologicalDescriptors
tpsa: 121.517

3782
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 1

3782
type: ConstitutionalDescriptors
logp coefficient: 3.565
lipinski rule of5 failures: 1

3782
type: MolecularDescriptors
molecular weight: 599.068
monoisotopic mass: 598.19696
molecular volume: 523.938
nrotb: 8
molecular formula: C32H35ClO9

3788
type: UniqueIdentifiers
nubbe id: 492
iupac name: (2R,3R)-4-[(6aS)-5-chloro-6a-methyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6,8-dioxo-6H,6aH,8H-furo[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl (2R)-2-methoxy-2-phenylacetate
inchi: 1S/C32H33ClO8/c1-7-17(2)13-14-21-15-22-23(16-39-21)25-24(30(36)41-32(25,5)29(35)26(22)33)27(34)18(3)19(4)40-31(37)28(38-6)20-11-9-8-10-12-20/h8-19,28H,7H2,1-6H3/b14-13+/t17-,18+,19+,28+,32-/m0/s1
inchikey: JLOJAJHRUNYSHQ-OZMCVSSJSA-N

3788
type: TopologicalDescriptors
tpsa: 109.126

3788
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 0

3788
type: ConstitutionalDescriptors
logp coefficient: 5.283
lipinski rule of5 failures: 2

3788
type: MolecularDescriptors
molecular weight: 581.053
monoisotopic mass: 580.1864
molecular volume: 513.993
nrotb: 11
molecular formula: C32H33ClO8

3734
type: UniqueIdentifiers
nubbe id: 469
iupac name: 2,2-dimethyl-2H,3H,4H,5H,6H-naphtho[1,2-b]pyran-5,6-dione
inchi: 1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
inchikey: QZPQTZZNNJUOLS-UHFFFAOYSA-N

3734
type: TopologicalDescriptors
tpsa: 43.376

3734
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 0

3734
type: ConstitutionalDescriptors
logp coefficient: 2.948
lipinski rule of5 failures: 0

3734
type: MolecularDescriptors
molecular weight: 242.2699
monoisotopic mass: 242.0943
molecular volume: 219.958
nrotb: 0
molecular formula: C15H14O3

63750
type: UniqueIdentifiers
nubbe id: 2438
iupac name: 10-methoxy-8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one
inchi: 1S/C15H14O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-8H,1-3H3
inchikey: XYPWCJWXFYYGPA-UHFFFAOYSA-N

63750
type: TopologicalDescriptors
tpsa: 48.679

63750
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

63750
type: ConstitutionalDescriptors
logp coefficient: 3.177
lipinski rule of5 failures: 0

63750
type: MolecularDescriptors
molecular weight: 258.2693
monoisotopic mass: 258.0892
molecular volume: 229.318
nrotb: 1
molecular formula: C15H14O4

4599
type: UniqueIdentifiers
nubbe id: 836
iupac name: (1S,3R,6R,7R,10R,11R)-6-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadec-15-ene-14,17-dione
inchi: 1S/C28H40O3/c1-17(2)18(3)7-8-19(4)21-10-14-28-26(21,6)13-11-24-25(5)12-9-20(29)15-22(25)23(30)16-27(24,28)31-28/h7-8,15,17-19,21,24H,9-14,16H2,1-6H3/b8-7+/t18-,19+,21+,24+,25-,26+,27-,28+/m0/s1
inchikey: DJVSRKXHTYPLOV-ZNUAOLICSA-N

4599
type: TopologicalDescriptors
tpsa: 46.67

4599
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 0

4599
type: ConstitutionalDescriptors
logp coefficient: 5.3
lipinski rule of5 failures: 1

4599
type: MolecularDescriptors
molecular weight: 424.6154
monoisotopic mass: 424.29776
molecular volume: 427.343
nrotb: 4
molecular formula: C28H40O3

4601
type: UniqueIdentifiers
nubbe id: 837
iupac name: 3-(2H-1,3-benzodioxol-5-yl)-6-nitro-2H-chromen-2-one
inchi: 1S/C16H9NO6/c18-16-12(9-1-3-14-15(7-9)22-8-21-14)6-10-5-11(17(19)20)2-4-13(10)23-16/h1-7H,8H2
inchikey: SYLKRIDZQZMUTC-UHFFFAOYSA-N

4601
type: TopologicalDescriptors
tpsa: 94.503

4601
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 0

4601
type: ConstitutionalDescriptors
logp coefficient: 3.562
lipinski rule of5 failures: 0

4601
type: MolecularDescriptors
molecular weight: 311.2458
monoisotopic mass: 311.043
molecular volume: 247.259
nrotb: 2
molecular formula: C16H9NO6

10797
type: UniqueIdentifiers
nubbe id: 1333
iupac name: 5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one
inchi: 1S/C20H20O7/c1-22-12-8-15(23-2)19-13(21)10-14(27-16(19)9-12)11-6-17(24-3)20(26-5)18(7-11)25-4/h6-10H,1-5H3
inchikey: GIKVSFNAEBQLGB-UHFFFAOYSA-N

10797
type: TopologicalDescriptors
tpsa: 76.381

10797
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 0

10797
type: ConstitutionalDescriptors
logp coefficient: 3.386
lipinski rule of5 failures: 0

10797
type: MolecularDescriptors
molecular weight: 372.3686
monoisotopic mass: 372.1209
molecular volume: 327.724
nrotb: 6
molecular formula: C20H20O7

11463
type: UniqueIdentifiers
nubbe id: 1427
iupac name: (1S,2S,4aR,5R,8aS)-4a-methyl-8-methylidene-2-(propan-2-yl)-decahydronaphthalene-1,5-diol
inchi: 1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15-/m0/s1
inchikey: WKKJGHCXVKEJNU-QRTUWBSPSA-N

11463
type: TopologicalDescriptors
tpsa: 40.456

11463
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 2

11463
type: ConstitutionalDescriptors
logp coefficient: 3.643
lipinski rule of5 failures: 0

11463
type: MolecularDescriptors
molecular weight: 238.3657
monoisotopic mass: 238.19328
molecular volume: 252.25
nrotb: 1
molecular formula: C15H26O2

11466
type: UniqueIdentifiers
nubbe id: 1428
iupac name: 1-[(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-(propan-2-yl)-octahydro-1H-inden-1-yl]ethan-1-one
inchi: 1S/C15H26O2/c1-9(2)11-7-8-15(4,17)13-6-5-12(10(3)16)14(11)13/h9,11-14,17H,5-8H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1
inchikey: WLXJHVQYKOJBBN-NJVJYBDUSA-N

11466
type: TopologicalDescriptors
tpsa: 37.299

11466
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 1

11466
type: ConstitutionalDescriptors
logp coefficient: 3.823
lipinski rule of5 failures: 0

11466
type: MolecularDescriptors
molecular weight: 238.3657
monoisotopic mass: 238.19328
molecular volume: 252.046
nrotb: 2
molecular formula: C15H26O2

2790
type: UniqueIdentifiers
nubbe id: 88
iupac name: (2S,4aR,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-2-ol
inchi: 1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6-7,15-17,21H,1,8-13H2,2-5H3/t15?,16-,17-,19+,20+/m0/s1
inchikey: BLRQCWSOICYRPH-XXLBNXLCSA-N

2790
type: TopologicalDescriptors
tpsa: 20.228

2790
type: ElectronicDescriptors
h bond acceptor count: 1
h bond donor count: 1

2790
type: ConstitutionalDescriptors
logp coefficient: 5.105
lipinski rule of5 failures: 1

2790
type: MolecularDescriptors
molecular weight: 288.4675
monoisotopic mass: 288.24533
molecular volume: 310.324
nrotb: 1
molecular formula: C20H32O

3726
type: UniqueIdentifiers
nubbe id: 465
iupac name: (7R,8S)-8-(acetyloxy)-5-formyl-3,7-dimethyl-6-oxo-7,8-dihydro-6H-isochromen-7-yl acetate
inchi: 1S/C16H16O7/c1-8-5-11-12(6-17)14(20)16(4,23-10(3)19)15(22-9(2)18)13(11)7-21-8/h5-7,15H,1-4H3/t15-,16-/m0/s1
inchikey: QVXVIOCTOACBNT-HOTGVXAUSA-N

3726
type: TopologicalDescriptors
tpsa: 99.892

3726
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 0

3726
type: ConstitutionalDescriptors
logp coefficient: 0.823
lipinski rule of5 failures: 0

3726
type: MolecularDescriptors
molecular weight: 320.294
monoisotopic mass: 320.0896
molecular volume: 275.665
nrotb: 5
molecular formula: C16H16O7

3728
type: UniqueIdentifiers
nubbe id: 466
iupac name: (7R,8S)-8-(acetyloxy)-5-{[(7R,8S)-7,8-bis(acetyloxy)-3,7-dimethyl-6-oxo-7,8-dihydro-6H-isochromen-5-yl]methyl}-3,7-dimethyl-6-oxo-7,8-dihydro-6H-isochromen-7-yl acetate
inchi: 1S/C31H32O12/c1-14-9-20-22(26(36)30(7,42-18(5)34)28(40-16(3)32)24(20)12-38-14)11-23-21-10-15(2)39-13-25(21)29(41-17(4)33)31(8,27(23)37)43-19(6)35/h9-10,12-13,28-29H,11H2,1-8H3/t28-,29-,30-,31-/m0/s1
inchikey: LUVMOIRBZAXQFO-ORYMTKCHSA-N

3728
type: TopologicalDescriptors
tpsa: 165.642

3728
type: ElectronicDescriptors
h bond acceptor count: 12
h bond donor count: 0

3728
type: ConstitutionalDescriptors
logp coefficient: 1.964
lipinski rule of5 failures: 2

3728
type: MolecularDescriptors
molecular weight: 596.5786
monoisotopic mass: 596.1894
molecular volume: 517.53
nrotb: 10
molecular formula: C31H32O12

63579
type: UniqueIdentifiers
nubbe id: 2434
iupac name: (2R,3R)-3-hydroxy-5,7-dimethoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
inchi: 1S/C17H16O5/c1-20-11-8-12(21-2)14-13(9-11)22-17(16(19)15(14)18)10-6-4-3-5-7-10/h3-9,16-17,19H,1-2H3/t16-,17+/m0/s1
inchikey: RAEBFGPECBAEAA-DLBZAZTESA-N

63579
type: TopologicalDescriptors
tpsa: 65.001

63579
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

63579
type: ConstitutionalDescriptors
logp coefficient: 2.285
lipinski rule of5 failures: 0

63579
type: MolecularDescriptors
molecular weight: 300.3059
monoisotopic mass: 300.09976
molecular volume: 265.343
nrotb: 3
molecular formula: C17H16O5

63783
type: UniqueIdentifiers
nubbe id: 2439
iupac name: 8-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
inchi: 1S/C15H16O4/c1-9(2)4-5-10-8-11-6-7-12(16)19-15(11)13(17)14(10)18-3/h4,6-8,17H,5H2,1-3H3
inchikey: NOCXLEOYPZOMHM-UHFFFAOYSA-N

63783
type: TopologicalDescriptors
tpsa: 59.673

63783
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

63783
type: ConstitutionalDescriptors
logp coefficient: 3.539
lipinski rule of5 failures: 0

63783
type: MolecularDescriptors
molecular weight: 260.2851
monoisotopic mass: 260.10486
molecular volume: 239.491
nrotb: 3
molecular formula: C15H16O4

63334
type: UniqueIdentifiers
nubbe id: 2413
iupac name: (3R)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
inchi: 1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m0/s1
inchikey: XRVFNNUXNVWYTI-NSHDSACASA-N

63334
type: TopologicalDescriptors
tpsa: 58.924

63334
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

63334
type: ConstitutionalDescriptors
logp coefficient: 3.051
lipinski rule of5 failures: 0

63334
type: MolecularDescriptors
molecular weight: 272.2958
monoisotopic mass: 272.10486
molecular volume: 245.608
nrotb: 2
molecular formula: C16H16O4

3941
type: UniqueIdentifiers
nubbe id: 525
iupac name: 2-[4-(benzyloxy)-3,5-dimethoxyphenyl]-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-2,5-dihydrofuran
inchi: 1/C30H34O7/c1-18-19(2)28(37-27(18)21-13-23(31-3)29(35-7)24(14-21)32-4)22-15-25(33-5)30(26(16-22)34-6)36-17-20-11-9-8-10-12-20/h8-16,27-28H,17H2,1-7H3
inchikey: CZALXFJCTJBLBE-UHFFFAOYNA-N

3941
type: TopologicalDescriptors
tpsa: 64.638

3941
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 0

3941
type: ConstitutionalDescriptors
logp coefficient: 5.793
lipinski rule of5 failures: 2

3941
type: MolecularDescriptors
molecular weight: 506.5868
monoisotopic mass: 506.23044
molecular volume: 472.713
nrotb: 10
molecular formula: C30H34O7

3736
type: UniqueIdentifiers
nubbe id: 470
iupac name: (4S,6S,6aR,10R,13S,17aR,17bR)-6,13-dihydroxy-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-5-methylidene-1H,2H,3H,4H,5H,6H,6aH,9H,10H,13H,14H,17H,17bH-cyclotrideca[e]isoindole-1,14,17-trione
inchi: 1S/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-14,16-17,19,23,25,28-30,33,37-38H,4,8,15H2,1-3H3,(H,34,39)/b10-7+,13-12-,18-14-/t17-,19-,23+,25?,28+,29+,30-,32-/m1/s1
inchikey: FTBNYQWFSWKCKW-BBDVNUPYSA-N

3736
type: TopologicalDescriptors
tpsa: 119.487

3736
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 4

3736
type: ConstitutionalDescriptors
logp coefficient: 2.771
lipinski rule of5 failures: 1

3736
type: MolecularDescriptors
molecular weight: 528.6386
monoisotopic mass: 528.26245
molecular volume: 493.45
nrotb: 2
molecular formula: C32H36N2O5

4136
type: UniqueIdentifiers
nubbe id: 619
iupac name: 2-oxo-3-phenyl-2H-chromen-6-yl acetate
inchi: 1S/C17H12O4/c1-11(18)20-14-7-8-16-13(9-14)10-15(17(19)21-16)12-5-3-2-4-6-12/h2-10H,1H3
inchikey: HUXHCBLNFCAKDF-UHFFFAOYSA-N

4136
type: TopologicalDescriptors
tpsa: 56.516

4136
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

4136
type: ConstitutionalDescriptors
logp coefficient: 3.265
lipinski rule of5 failures: 0

4136
type: MolecularDescriptors
molecular weight: 280.2748
monoisotopic mass: 280.07355
molecular volume: 244.525
nrotb: 3
molecular formula: C17H12O4

4603
type: UniqueIdentifiers
nubbe id: 838
iupac name: 3-(2H-1,3-benzodioxol-5-yl)-2-oxo-2H-chromen-8-yl acetate
inchi: 1S/C18H12O6/c1-10(19)23-15-4-2-3-12-7-13(18(20)24-17(12)15)11-5-6-14-16(8-11)22-9-21-14/h2-8H,9H2,1H3
inchikey: CQWRIYSEKSEFEQ-UHFFFAOYSA-N

4603
type: TopologicalDescriptors
tpsa: 74.984

4603
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 0

4603
type: ConstitutionalDescriptors
logp coefficient: 3.131
lipinski rule of5 failures: 0

4603
type: MolecularDescriptors
molecular weight: 324.2843
monoisotopic mass: 324.0634
molecular volume: 268.454
nrotb: 3
molecular formula: C18H12O6

4191
type: UniqueIdentifiers
nubbe id: 646
iupac name: 3-[6-(acetyloxy)-2-oxo-2H-chromen-3-yl]phenyl acetate
inchi: 1S/C19H14O6/c1-11(20)23-15-5-3-4-13(8-15)17-10-14-9-16(24-12(2)21)6-7-18(14)25-19(17)22/h3-10H,1-2H3
inchikey: HRQARCVWFXPLAT-UHFFFAOYSA-N

4191
type: TopologicalDescriptors
tpsa: 82.821

4191
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 0

4191
type: ConstitutionalDescriptors
logp coefficient: 2.793
lipinski rule of5 failures: 0

4191
type: MolecularDescriptors
molecular weight: 338.3109
monoisotopic mass: 338.07904
molecular volume: 289.054
nrotb: 5
molecular formula: C19H14O6

3808
type: UniqueIdentifiers
nubbe id: 502
iupac name: 4-[6-(acetyloxy)-2-oxo-2H-chromen-3-yl]phenyl acetate
inchi: 1S/C19H14O6/c1-11(20)23-15-5-3-13(4-6-15)17-10-14-9-16(24-12(2)21)7-8-18(14)25-19(17)22/h3-10H,1-2H3
inchikey: QPRSTXVLFBGNFC-UHFFFAOYSA-N

3808
type: TopologicalDescriptors
tpsa: 82.821

3808
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 0

3808
type: ConstitutionalDescriptors
logp coefficient: 2.817
lipinski rule of5 failures: 0

3808
type: MolecularDescriptors
molecular weight: 338.3109
monoisotopic mass: 338.07904
molecular volume: 289.054
nrotb: 5
molecular formula: C19H14O6

3810
type: UniqueIdentifiers
nubbe id: 503
iupac name: 6-hydroxy-3-(2-hydroxyphenyl)-2H-chromen-2-one
inchi: 1S/C15H10O4/c16-10-5-6-14-9(7-10)8-12(15(18)19-14)11-3-1-2-4-13(11)17/h1-8,16-17H
inchikey: KFMUQUAIEIUFMM-UHFFFAOYSA-N

3810
type: TopologicalDescriptors
tpsa: 70.667

3810
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

3810
type: ConstitutionalDescriptors
logp coefficient: 2.967
lipinski rule of5 failures: 0

3810
type: MolecularDescriptors
molecular weight: 254.2375
monoisotopic mass: 254.0579
molecular volume: 216.031
nrotb: 1
molecular formula: C15H10O4

3953
type: UniqueIdentifiers
nubbe id: 531
iupac name: 1,3-diethyl 2-[(3,4,5-trimethoxyphenyl)methylidene]propanedioate
inchi: 1S/C17H22O7/c1-6-23-16(18)12(17(19)24-7-2)8-11-9-13(20-3)15(22-5)14(10-11)21-4/h8-10H,6-7H2,1-5H3
inchikey: ANABDCWEIYRPSO-UHFFFAOYSA-N

3953
type: TopologicalDescriptors
tpsa: 80.312

3953
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 0

3953
type: ConstitutionalDescriptors
logp coefficient: 2.709
lipinski rule of5 failures: 0

3953
type: MolecularDescriptors
molecular weight: 338.3524
monoisotopic mass: 338.13657
molecular volume: 310.759
nrotb: 10
molecular formula: C17H22O7

3973
type: UniqueIdentifiers
nubbe id: 541
iupac name: methyl 4-methyl-2,5-bis(3,4,5-trimethoxyphenyl)-2,5-dihydrofuran-3-carboxylate
inchi: 1/C25H30O9/c1-13-20(25(26)33-8)22(15-11-18(29-4)24(32-7)19(12-15)30-5)34-21(13)14-9-16(27-2)23(31-6)17(10-14)28-3/h9-12,21-22H,1-8H3
inchikey: SFVVDGZUEZNJPJ-UHFFFAOYNA-N

3973
type: TopologicalDescriptors
tpsa: 90.943

3973
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 0

3973
type: ConstitutionalDescriptors
logp coefficient: 3.451
lipinski rule of5 failures: 0

3973
type: MolecularDescriptors
molecular weight: 474.5003
monoisotopic mass: 474.189
molecular volume: 429.032
nrotb: 10
molecular formula: C25H30O9

4138
type: UniqueIdentifiers
nubbe id: 620
iupac name: 4-methyl-2,5-bis(3,4,5-trimethoxyphenyl)-2,5-dihydrofuran-3-ol
inchi: 1/C23H28O8/c1-12-19(24)21(14-10-17(27-4)23(30-7)18(11-14)28-5)31-20(12)13-8-15(25-2)22(29-6)16(9-13)26-3/h8-11,20-21,24H,1-7H3
inchikey: QZJUHOKLYBMPIC-UHFFFAOYNA-N

4138
type: TopologicalDescriptors
tpsa: 84.866

4138
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 1

4138
type: ConstitutionalDescriptors
logp coefficient: 3.317
lipinski rule of5 failures: 0

4138
type: MolecularDescriptors
molecular weight: 432.4636
monoisotopic mass: 432.1784
molecular volume: 392.52
nrotb: 8
molecular formula: C23H28O8

4144
type: UniqueIdentifiers
nubbe id: 623
iupac name: 7-hydroxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one
inchi: 1S/C14H14O3/c1-4-14(2,3)11-7-9-5-6-10(15)8-12(9)17-13(11)16/h4-8,15H,1H2,2-3H3
inchikey: MZBAWTYBJIIUQC-UHFFFAOYSA-N

4144
type: TopologicalDescriptors
tpsa: 50.439

4144
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 1

4144
type: ConstitutionalDescriptors
logp coefficient: 3.234
lipinski rule of5 failures: 0

4144
type: MolecularDescriptors
molecular weight: 230.2592
monoisotopic mass: 230.0943
molecular volume: 213.961
nrotb: 2
molecular formula: C14H14O3

4193
type: UniqueIdentifiers
nubbe id: 647
iupac name: 8,8-dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one
inchi: 1S/C14H12O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-8H,1-2H3
inchikey: QUVCQYQEIOLHFZ-UHFFFAOYSA-N

4193
type: TopologicalDescriptors
tpsa: 39.445

4193
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 0

4193
type: ConstitutionalDescriptors
logp coefficient: 3.192
lipinski rule of5 failures: 0

4193
type: MolecularDescriptors
molecular weight: 228.2433
monoisotopic mass: 228.07864
molecular volume: 203.772
nrotb: 0
molecular formula: C14H12O3

4195
type: UniqueIdentifiers
nubbe id: 648
iupac name: (2S)-2-(prop-1-en-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one
inchi: 1S/C14H12O3/c1-8(2)11-6-10-5-9-3-4-14(15)17-12(9)7-13(10)16-11/h3-5,7,11H,1,6H2,2H3/t11-/m0/s1
inchikey: VMWUHWZFDITAOL-NSHDSACASA-N

4195
type: TopologicalDescriptors
tpsa: 39.445

4195
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 0

4195
type: ConstitutionalDescriptors
logp coefficient: 3.194
lipinski rule of5 failures: 0

4195
type: MolecularDescriptors
molecular weight: 228.2433
monoisotopic mass: 228.07864
molecular volume: 204.651
nrotb: 1
molecular formula: C14H12O3

2780
type: UniqueIdentifiers
nubbe id: 81
iupac name: 5-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)pentan-1-one
inchi: 1S/C16H21NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h7-8,11H,1-6,9-10,12H2
inchikey: SUUYFWPFLGFWRW-UHFFFAOYSA-N

2780
type: TopologicalDescriptors
tpsa: 38.777

2780
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

2780
type: ConstitutionalDescriptors
logp coefficient: 3.054
lipinski rule of5 failures: 0

2780
type: MolecularDescriptors
molecular weight: 275.3428
monoisotopic mass: 275.15213
molecular volume: 263.313
nrotb: 5
molecular formula: C16H21NO3

3794
type: UniqueIdentifiers
nubbe id: 495
iupac name: methyl 2-[(1R,2S,5R,6R,13S,14R,16S)-6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-10-en-16-yl]acetate
inchi: 1S/C27H34O7/c1-25(2)19(12-20(28)32-5)27(4)17-6-8-26(3)18(15(17)10-16(22(25)30)23(27)31)11-21(29)34-24(26)14-7-9-33-13-14/h7,9,13,16-17,19,22,24,30H,6,8,10-12H2,1-5H3/t16-,17-,19-,22+,24-,26+,27+/m0/s1
inchikey: WAIKPAHSFOBDTD-OLJNMEOCSA-N

3794
type: TopologicalDescriptors
tpsa: 103.049

3794
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 1

3794
type: ConstitutionalDescriptors
logp coefficient: 3.165
lipinski rule of5 failures: 0

3794
type: MolecularDescriptors
molecular weight: 470.5547
monoisotopic mass: 470.23044
molecular volume: 433.062
nrotb: 4
molecular formula: C27H34O7

63344
type: UniqueIdentifiers
nubbe id: 2414
iupac name: (2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
inchi: 1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+
inchikey: DXDRHHKMWQZJHT-FPYGCLRLSA-N

63344
type: TopologicalDescriptors
tpsa: 77.755

63344
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 3

63344
type: ConstitutionalDescriptors
logp coefficient: 2.769
lipinski rule of5 failures: 0

63344
type: MolecularDescriptors
molecular weight: 256.2534
monoisotopic mass: 256.07355
molecular volume: 225.906
nrotb: 3
molecular formula: C15H12O4

3813
type: UniqueIdentifiers
nubbe id: 504
iupac name: 2-[6-(acetyloxy)-2-oxo-2H-chromen-3-yl]phenyl acetate
inchi: 1S/C19H14O6/c1-11(20)23-14-7-8-17-13(9-14)10-16(19(22)25-17)15-5-3-4-6-18(15)24-12(2)21/h3-10H,1-2H3
inchikey: VTOLGCSKSWVRPJ-UHFFFAOYSA-N

3813
type: TopologicalDescriptors
tpsa: 82.821

3813
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 0

3813
type: ConstitutionalDescriptors
logp coefficient: 2.769
lipinski rule of5 failures: 0

3813
type: MolecularDescriptors
molecular weight: 338.3109
monoisotopic mass: 338.07904
molecular volume: 289.054
nrotb: 5
molecular formula: C19H14O6

4572
type: UniqueIdentifiers
nubbe id: 831
iupac name: 3-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2H-chromen-2-one
inchi: 1S/C15H10O6/c16-10-2-1-7(4-11(10)17)9-3-8-5-12(18)13(19)6-14(8)21-15(9)20/h1-6,16-19H
inchikey: FXHCDYXBHSJQNX-UHFFFAOYSA-N

4572
type: TopologicalDescriptors
tpsa: 111.123

4572
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 4

4572
type: ConstitutionalDescriptors
logp coefficient: 1.776
lipinski rule of5 failures: 0

4572
type: MolecularDescriptors
molecular weight: 286.2363
monoisotopic mass: 286.04773
molecular volume: 232.066
nrotb: 1
molecular formula: C15H10O6

3123
type: UniqueIdentifiers
nubbe id: 398
iupac name: 1-(propyldisulfanyl)propane
inchi: 1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3
inchikey: ALVPFGSHPUPROW-UHFFFAOYSA-N

3123
type: TopologicalDescriptors
tpsa: 0.0

3123
type: ElectronicDescriptors
h bond acceptor count: 0
h bond donor count: 0

3123
type: ConstitutionalDescriptors
logp coefficient: 3.095
lipinski rule of5 failures: 0

3123
type: MolecularDescriptors
molecular weight: 150.305
monoisotopic mass: 150.0537
molecular volume: 149.221
nrotb: 5
molecular formula: C6H14S2

2763
type: UniqueIdentifiers
nubbe id: 66
iupac name: 7-(acetyloxy)-3-(2H-1,3-benzodioxol-5-yl)-2-oxo-2H-chromen-6-yl acetate
inchi: 1S/C20H14O8/c1-10(21)26-18-7-13-5-14(12-3-4-15-17(6-12)25-9-24-15)20(23)28-16(13)8-19(18)27-11(2)22/h3-8H,9H2,1-2H3
inchikey: CCLKRWBMGPUKQB-UHFFFAOYSA-N

2763
type: TopologicalDescriptors
tpsa: 101.289

2763
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 0

2763
type: ConstitutionalDescriptors
logp coefficient: 2.24
lipinski rule of5 failures: 0

2763
type: MolecularDescriptors
molecular weight: 382.3204
monoisotopic mass: 382.06888
molecular volume: 312.983
nrotb: 5
molecular formula: C20H14O8

3772
type: UniqueIdentifiers
nubbe id: 487
iupac name: 3-(2H-1,3-benzodioxol-5-yl)-6-hydroxy-2H-chromen-2-one
inchi: 1S/C16H10O5/c17-11-2-4-13-10(5-11)6-12(16(18)21-13)9-1-3-14-15(7-9)20-8-19-14/h1-7,17H,8H2
inchikey: XGGGZMCFCJAIFE-UHFFFAOYSA-N

3772
type: TopologicalDescriptors
tpsa: 68.907

3772
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

3772
type: ConstitutionalDescriptors
logp coefficient: 3.124
lipinski rule of5 failures: 0

3772
type: MolecularDescriptors
molecular weight: 282.2476
monoisotopic mass: 282.05283
molecular volume: 231.943
nrotb: 1
molecular formula: C16H10O5

3837
type: UniqueIdentifiers
nubbe id: 516
iupac name: 3-(2H-1,3-benzodioxol-5-yl)-7-hydroxy-2H-chromen-2-one
inchi: 1S/C16H10O5/c17-11-3-1-10-5-12(16(18)21-14(10)7-11)9-2-4-13-15(6-9)20-8-19-13/h1-7,17H,8H2
inchikey: XPEKQXHLNPUFLR-UHFFFAOYSA-N

3837
type: TopologicalDescriptors
tpsa: 68.907

3837
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

3837
type: ConstitutionalDescriptors
logp coefficient: 3.124
lipinski rule of5 failures: 0

3837
type: MolecularDescriptors
molecular weight: 282.2476
monoisotopic mass: 282.05283
molecular volume: 231.943
nrotb: 1
molecular formula: C16H10O5

3806
type: UniqueIdentifiers
nubbe id: 501
iupac name: 6-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-2-one
inchi: 1S/C15H10O4/c16-11-3-1-9(2-4-11)13-8-10-7-12(17)5-6-14(10)19-15(13)18/h1-8,16-17H
inchikey: XUTYAUVYVISBAC-UHFFFAOYSA-N

3806
type: TopologicalDescriptors
tpsa: 70.667

3806
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

3806
type: ConstitutionalDescriptors
logp coefficient: 2.755
lipinski rule of5 failures: 0

3806
type: MolecularDescriptors
molecular weight: 254.2375
monoisotopic mass: 254.0579
molecular volume: 216.031
nrotb: 1
molecular formula: C15H10O4

3839
type: UniqueIdentifiers
nubbe id: 517
iupac name: 3-(2H-1,3-benzodioxol-5-yl)-2-oxo-2H-chromen-7-yl acetate
inchi: 1S/C18H12O6/c1-10(19)23-13-4-2-12-6-14(18(20)24-16(12)8-13)11-3-5-15-17(7-11)22-9-21-15/h2-8H,9H2,1H3
inchikey: BHZYSDTYEGXZBO-UHFFFAOYSA-N

3839
type: TopologicalDescriptors
tpsa: 74.984

3839
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 0

3839
type: ConstitutionalDescriptors
logp coefficient: 3.155
lipinski rule of5 failures: 0

3839
type: MolecularDescriptors
molecular weight: 324.2843
monoisotopic mass: 324.0634
molecular volume: 268.454
nrotb: 3
molecular formula: C18H12O6

3929
type: UniqueIdentifiers
nubbe id: 519
iupac name: 3-(2H-1,3-benzodioxol-5-yl)-2H-chromen-2-one
inchi: 1S/C16H10O4/c17-16-12(7-11-3-1-2-4-13(11)20-16)10-5-6-14-15(8-10)19-9-18-14/h1-8H,9H2
inchikey: OXFYXWOFIFKCJM-UHFFFAOYSA-N

3929
type: TopologicalDescriptors
tpsa: 48.679

3929
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

3929
type: ConstitutionalDescriptors
logp coefficient: 3.627
lipinski rule of5 failures: 0

3929
type: MolecularDescriptors
molecular weight: 266.2482
monoisotopic mass: 266.05792
molecular volume: 223.925
nrotb: 1
molecular formula: C16H10O4

3945
type: UniqueIdentifiers
nubbe id: 527
iupac name: 3-phenyl-2H-chromen-2-one
inchi: 1S/C15H10O2/c16-15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14(12)17-15/h1-10H
inchikey: HWDSXZLYIKESML-UHFFFAOYSA-N

3945
type: TopologicalDescriptors
tpsa: 30.211

3945
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 0

3945
type: ConstitutionalDescriptors
logp coefficient: 3.737
lipinski rule of5 failures: 0

3945
type: MolecularDescriptors
molecular weight: 222.2387
monoisotopic mass: 222.06808
molecular volume: 199.995
nrotb: 1
molecular formula: C15H10O2

4134
type: UniqueIdentifiers
nubbe id: 618
iupac name: 6-hydroxy-3-phenyl-2H-chromen-2-one
inchi: 1S/C15H10O3/c16-12-6-7-14-11(8-12)9-13(15(17)18-14)10-4-2-1-3-5-10/h1-9,16H
inchikey: CYKDIFJDBMRWNV-UHFFFAOYSA-N

4134
type: TopologicalDescriptors
tpsa: 50.439

4134
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 1

4134
type: ConstitutionalDescriptors
logp coefficient: 3.234
lipinski rule of5 failures: 0

4134
type: MolecularDescriptors
molecular weight: 238.2381
monoisotopic mass: 238.06299
molecular volume: 208.013
nrotb: 1
molecular formula: C15H10O3

4580
type: UniqueIdentifiers
nubbe id: 832
iupac name: 2-(acetyloxy)-5-[6,7-bis(acetyloxy)-2-oxo-2H-chromen-3-yl]phenyl acetate
inchi: 1S/C23H18O10/c1-11(24)29-18-6-5-15(8-20(18)30-12(2)25)17-7-16-9-21(31-13(3)26)22(32-14(4)27)10-19(16)33-23(17)28/h5-10H,1-4H3
inchikey: BDSVHLVOOYTLCD-UHFFFAOYSA-N

4580
type: TopologicalDescriptors
tpsa: 135.431

4580
type: ElectronicDescriptors
h bond acceptor count: 10
h bond donor count: 0

4580
type: ConstitutionalDescriptors
logp coefficient: 0.987
lipinski rule of5 failures: 0

4580
type: MolecularDescriptors
molecular weight: 454.383
monoisotopic mass: 454.09
molecular volume: 378.112
nrotb: 9
molecular formula: C23H18O10

63811
type: UniqueIdentifiers
nubbe id: 2441
iupac name: 7-methoxy-6-(3-methylbut-2-en-1-yl)-8-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one
inchi: 1S/C20H24O4/c1-13(2)6-7-15-12-16-8-9-17(21)24-19(16)20(18(15)22-5)23-11-10-14(3)4/h6,8-10,12H,7,11H2,1-5H3
inchikey: KQVXNVAPNVELEE-UHFFFAOYSA-N

63811
type: TopologicalDescriptors
tpsa: 48.679

63811
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

63811
type: ConstitutionalDescriptors
logp coefficient: 5.491
lipinski rule of5 failures: 1

63811
type: MolecularDescriptors
molecular weight: 328.4022
monoisotopic mass: 328.16745
molecular volume: 317.798
nrotb: 6
molecular formula: C20H24O4

3947
type: UniqueIdentifiers
nubbe id: 528
iupac name: (2R,5S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-5-(3,4,5-trimethoxyphenyl)-2,5-dihydrofuran-3-carboxylic acid
inchi: 1S/C23H26O9/c1-11-18(23(25)26)21(13-7-14(27-2)19(24)15(8-13)28-3)32-20(11)12-9-16(29-4)22(31-6)17(10-12)30-5/h7-10,20-21,24H,1-6H3,(H,25,26)/t20-,21-/m1/s1
inchikey: AGMRRDMQNMUYBK-NHCUHLMSSA-N

3947
type: TopologicalDescriptors
tpsa: 112.931

3947
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 2

3947
type: ConstitutionalDescriptors
logp coefficient: 2.559
lipinski rule of5 failures: 0

3947
type: MolecularDescriptors
molecular weight: 446.4471
monoisotopic mass: 446.15768
molecular volume: 393.976
nrotb: 8
molecular formula: C23H26O9

4197
type: UniqueIdentifiers
nubbe id: 649
iupac name: (8S)-5-hydroxy-8-(prop-1-en-2-yl)-2H,8H,9H-furo[2,3-h]chromen-2-one
inchi: 1S/C14H12O4/c1-7(2)11-5-9-12(17-11)6-10(15)8-3-4-13(16)18-14(8)9/h3-4,6,11,15H,1,5H2,2H3/t11-/m0/s1
inchikey: ZKVAWHGWTAJAEK-NSHDSACASA-N

4197
type: TopologicalDescriptors
tpsa: 59.673

4197
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

4197
type: ConstitutionalDescriptors
logp coefficient: 2.903
lipinski rule of5 failures: 0

4197
type: MolecularDescriptors
molecular weight: 244.2427
monoisotopic mass: 244.07356
molecular volume: 212.669
nrotb: 1
molecular formula: C14H12O4

63828
type: UniqueIdentifiers
nubbe id: 2442
iupac name: 7H-furo[3,2-g]chromen-7-one
inchi: 1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
inchikey: ZCCUUQDIBDJBTK-UHFFFAOYSA-N

63828
type: TopologicalDescriptors
tpsa: 43.351

63828
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 0

63828
type: ConstitutionalDescriptors
logp coefficient: 2.291
lipinski rule of5 failures: 0

63828
type: MolecularDescriptors
molecular weight: 186.1635
monoisotopic mass: 186.0317
molecular volume: 154.146
nrotb: 0
molecular formula: C11H6O3

34699
type: UniqueIdentifiers
nubbe id: 2411
iupac name: methyl 2-[(3R,6'R,7'R,8'aR)-6'-ethyl-2-oxo-1,2,3',5',6',7',8',8'a-octahydro-2'H-spiro[indole-3,1'-indolizine]-7'-yl]prop-2-enoate
inchi: 1S/C21H26N2O3/c1-4-14-12-23-10-9-21(16-7-5-6-8-17(16)22-20(21)25)18(23)11-15(14)13(2)19(24)26-3/h5-8,14-15,18H,2,4,9-12H2,1,3H3,(H,22,25)/t14-,15-,18+,21+/m0/s1
inchikey: ZGOYSFPFTZNFQT-PVMRSWARSA-N

34699
type: TopologicalDescriptors
tpsa: 58.641

34699
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

34699
type: ConstitutionalDescriptors
logp coefficient: 3.315
lipinski rule of5 failures: 0

34699
type: MolecularDescriptors
molecular weight: 354.4427
monoisotopic mass: 354.19434
molecular volume: 335.505
nrotb: 4
molecular formula: C21H26N2O3

2983
type: UniqueIdentifiers
nubbe id: 264
iupac name: (2R,3S,3aS)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-2,3,3a,6-tetrahydro-1-benzofuran-6-one
inchi: 1S/C20H20O5/c1-4-7-20-10-17(22-3)14(21)9-18(20)25-19(12(20)2)13-5-6-15-16(8-13)24-11-23-15/h4-6,8-10,12,19H,1,7,11H2,2-3H3/t12-,19-,20-/m1/s1
inchikey: SOLJFAQVSWXZEQ-TVNIXMEMSA-N

2983
type: TopologicalDescriptors
tpsa: 54.007

2983
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 0

2983
type: ConstitutionalDescriptors
logp coefficient: 2.726
lipinski rule of5 failures: 0

2983
type: MolecularDescriptors
molecular weight: 340.3698
monoisotopic mass: 340.13107
molecular volume: 305.89
nrotb: 4
molecular formula: C20H20O5

2982
type: UniqueIdentifiers
nubbe id: 263
iupac name: (1S,5S,6R,7R,8S)-7-(3,4-dimethoxyphenyl)-8-hydroxy-3-methoxy-6-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-en-2-one
inchi: 1S/C21H26O5/c1-6-9-21-11-16(26-5)19(22)18(20(21)23)17(12(21)2)13-7-8-14(24-3)15(10-13)25-4/h6-8,10-12,17-18,20,23H,1,9H2,2-5H3/t12-,17+,18-,20+,21-/m1/s1
inchikey: WHHWCIFCUMPODM-LOPMHCFQSA-N

2982
type: TopologicalDescriptors
tpsa: 65.001

2982
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

2982
type: ConstitutionalDescriptors
logp coefficient: 1.892
lipinski rule of5 failures: 0

2982
type: MolecularDescriptors
molecular weight: 358.4281
monoisotopic mass: 358.178
molecular volume: 338.323
nrotb: 6
molecular formula: C21H26O5

2981
type: UniqueIdentifiers
nubbe id: 262
iupac name: (1S,5S,6R,7R)-7-(3,4-dimethoxyphenyl)-3-methoxy-6-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-ene-2,8-dione
inchi: 1S/C21H24O5/c1-6-9-21-11-16(26-5)19(22)18(20(21)23)17(12(21)2)13-7-8-14(24-3)15(10-13)25-4/h6-8,10-12,17-18H,1,9H2,2-5H3/t12-,17+,18-,21-/m1/s1
inchikey: IYEJIWMVJJRSMG-RQJAOHDJSA-N

2981
type: TopologicalDescriptors
tpsa: 61.844

2981
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 0

2981
type: ConstitutionalDescriptors
logp coefficient: 1.706
lipinski rule of5 failures: 0

2981
type: MolecularDescriptors
molecular weight: 356.4123
monoisotopic mass: 356.16238
molecular volume: 332.462
nrotb: 6
molecular formula: C21H24O5

4222
type: UniqueIdentifiers
nubbe id: 660
iupac name: 6-({4-chloro-6-[(propan-2-yl)amino]-1,3,5-triazin-2-yl}amino)hexanoic acid
inchi: 1S/C12H20ClN5O2/c1-8(2)15-12-17-10(13)16-11(18-12)14-7-5-3-4-6-9(19)20/h8H,3-7H2,1-2H3,(H,19,20)(H2,14,15,16,17,18)
inchikey: YKTIZYKGPPDSAC-UHFFFAOYSA-N

4222
type: TopologicalDescriptors
tpsa: 100.029

4222
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 3

4222
type: ConstitutionalDescriptors
logp coefficient: 2.97
lipinski rule of5 failures: 0

4222
type: MolecularDescriptors
molecular weight: 301.773
monoisotopic mass: 301.13055
molecular volume: 270.875
nrotb: 9
molecular formula: C12H20ClN5O2

2534
type: UniqueIdentifiers
nubbe id: 14
iupac name: (1S,3aR,4S,6aR)-1,4-bis(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan
inchi: 1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1
inchikey: PEUUVVGQIVMSAW-RZTYQLBFSA-N

2534
type: TopologicalDescriptors
tpsa: 55.404

2534
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 0

2534
type: ConstitutionalDescriptors
logp coefficient: 3.202
lipinski rule of5 failures: 0

2534
type: MolecularDescriptors
molecular weight: 386.4382
monoisotopic mass: 386.17294
molecular volume: 354.835
nrotb: 6
molecular formula: C22H26O6

2532
type: UniqueIdentifiers
nubbe id: 12
iupac name: 5-[(1S,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole
inchi: 1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1
inchikey: PEYUIKBAABKQKQ-AFHBHXEDSA-N

2532
type: TopologicalDescriptors
tpsa: 55.404

2532
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 0

2532
type: ConstitutionalDescriptors
logp coefficient: 3.689
lipinski rule of5 failures: 0

2532
type: MolecularDescriptors
molecular weight: 354.3533
monoisotopic mass: 354.11035
molecular volume: 300.511
nrotb: 2
molecular formula: C20H18O6

3041
type: UniqueIdentifiers
nubbe id: 320
iupac name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
inchi: 1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
inchikey: KZNIFHPLKGYRTM-UHFFFAOYSA-N

3041
type: TopologicalDescriptors
tpsa: 90.895

3041
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 3

3041
type: ConstitutionalDescriptors
logp coefficient: 2.463
lipinski rule of5 failures: 0

3041
type: MolecularDescriptors
molecular weight: 270.2369
monoisotopic mass: 270.05283
molecular volume: 224.049
nrotb: 1
molecular formula: C15H10O5

63850
type: UniqueIdentifiers
nubbe id: 2443
iupac name: 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6,8-dimethyl-4H-chromen-4-one
inchi: 1S/C19H18O5/c1-10-17(21)16-14(20)9-15(12-5-7-13(22-3)8-6-12)24-19(16)11(2)18(10)23-4/h5-9,21H,1-4H3
inchikey: NHMMAMIRMITGRD-UHFFFAOYSA-N

63850
type: TopologicalDescriptors
tpsa: 68.907

63850
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

63850
type: ConstitutionalDescriptors
logp coefficient: 4.288
lipinski rule of5 failures: 0

63850
type: MolecularDescriptors
molecular weight: 326.3432
monoisotopic mass: 326.11542
molecular volume: 292.227
nrotb: 3
molecular formula: C19H18O5

2845
type: UniqueIdentifiers
nubbe id: 135
iupac name: (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
inchi: 1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
inchikey: KSEBMYQBYZTDHS-HWKANZROSA-N

2845
type: TopologicalDescriptors
tpsa: 66.761

2845
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

2845
type: ConstitutionalDescriptors
logp coefficient: 1.249
lipinski rule of5 failures: 0

2845
type: MolecularDescriptors
molecular weight: 194.184
monoisotopic mass: 194.0579
molecular volume: 172.025
nrotb: 3
molecular formula: C10H10O4

2829
type: UniqueIdentifiers
nubbe id: 123
iupac name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
inchi: 1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
inchikey: OVSQVDMCBVZWGM-QSOFNFLRSA-N

2829
type: TopologicalDescriptors
tpsa: 210.503

2829
type: ElectronicDescriptors
h bond acceptor count: 12
h bond donor count: 8

2829
type: ConstitutionalDescriptors
logp coefficient: -0.364
lipinski rule of5 failures: 2

2829
type: MolecularDescriptors
molecular weight: 464.3763
monoisotopic mass: 464.0955
molecular volume: 372.206
nrotb: 4
molecular formula: C21H20O12

3176
type: UniqueIdentifiers
nubbe id: 439
iupac name: (1R,2R,5R,8R,9R,10R,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl acetate
inchi: 1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26?,27+,29+,30-,31+,32+/m0/s1
inchikey: ODSSDTBFHAYYMD-KJXGCDIRSA-N

3176
type: TopologicalDescriptors
tpsa: 26.305

3176
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 0

3176
type: ConstitutionalDescriptors
logp coefficient: 8.715
lipinski rule of5 failures: 1

3176
type: MolecularDescriptors
molecular weight: 468.7541
monoisotopic mass: 468.39673
molecular volume: 498.116
nrotb: 3
molecular formula: C32H52O2

2911
type: UniqueIdentifiers
nubbe id: 192
iupac name: methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate
inchi: 1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1
inchikey: WSGPLSDARZNMCW-FCVLBCLDSA-N

2911
type: TopologicalDescriptors
tpsa: 175.375

2911
type: ElectronicDescriptors
h bond acceptor count: 11
h bond donor count: 6

2911
type: ConstitutionalDescriptors
logp coefficient: -2.447
lipinski rule of5 failures: 2

2911
type: MolecularDescriptors
molecular weight: 404.3659
monoisotopic mass: 404.13187
molecular volume: 339.586
nrotb: 6
molecular formula: C17H24O11

34668
type: UniqueIdentifiers
nubbe id: 2408
iupac name: (14R,15Z)-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraen-12-one
inchi: 1S/C20H24N2O2/c1-3-12-10-22(2)18-8-15-13-6-4-5-7-17(13)21-20(15)19(24)9-14(12)16(18)11-23/h3-7,14,16,18,21,23H,8-11H2,1-2H3/b12-3+/t14-,16?,18?/m0/s1
inchikey: PXFBZOLANLWPMH-PXFRFAAVSA-N

34668
type: TopologicalDescriptors
tpsa: 56.328

34668
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

34668
type: ConstitutionalDescriptors
logp coefficient: 2.981
lipinski rule of5 failures: 0

34668
type: MolecularDescriptors
molecular weight: 324.4168
monoisotopic mass: 324.18378
molecular volume: 309.352
nrotb: 1
molecular formula: C20H24N2O2

63312
type: UniqueIdentifiers
nubbe id: 2412
iupac name: (3S,4R,5S)-3-[19-(2H-1,3-benzodioxol-5-yl)nonadecyl]-4-hydroxy-5-methyloxolan-2-one
inchi: 1S/C31H50O5/c1-25-30(32)27(31(33)36-25)20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-26-21-22-28-29(23-26)35-24-34-28/h21-23,25,27,30,32H,2-20,24H2,1H3/t25-,27-,30-/m0/s1
inchikey: WMUJVEQSFVTRLN-XXJPWZBZSA-N

63312
type: TopologicalDescriptors
tpsa: 65.001

63312
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

63312
type: ConstitutionalDescriptors
logp coefficient: 8.828
lipinski rule of5 failures: 2

63312
type: MolecularDescriptors
molecular weight: 502.7257
monoisotopic mass: 502.3658
molecular volume: 519.395
nrotb: 20
molecular formula: C31H50O5

11705
type: UniqueIdentifiers
nubbe id: 1477
iupac name: 10-hydroxy-12-methoxy-2,2,11-trimethyl-6,11-dihydro-2H-1-oxa-11-azatetracen-6-one
inchi: 1S/C20H19NO4/c1-20(2)9-8-11-10-13-16(19(24-4)18(11)25-20)21(3)15-12(17(13)23)6-5-7-14(15)22/h5-10,22H,1-4H3
inchikey: OVVOORPIIJOMON-UHFFFAOYSA-N

11705
type: TopologicalDescriptors
tpsa: 60.701

11705
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

11705
type: ConstitutionalDescriptors
logp coefficient: 2.745
lipinski rule of5 failures: 0

11705
type: MolecularDescriptors
molecular weight: 337.3692
monoisotopic mass: 337.1314
molecular volume: 301.688
nrotb: 1
molecular formula: C20H19NO4

2900
type: UniqueIdentifiers
nubbe id: 181
iupac name: 7-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
inchi: 1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H
inchikey: LCAWNFIFMLXZPQ-UHFFFAOYSA-N

2900
type: TopologicalDescriptors
tpsa: 70.667

2900
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

2900
type: ConstitutionalDescriptors
logp coefficient: 2.755
lipinski rule of5 failures: 0

2900
type: MolecularDescriptors
molecular weight: 254.2375
monoisotopic mass: 254.0579
molecular volume: 216.031
nrotb: 1
molecular formula: C15H10O4

2806
type: UniqueIdentifiers
nubbe id: 100
iupac name: methyl (2S)-3-ethenyl-4-{3H,4H,9H-pyrido[3,4-b]indol-1-ylmethyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
inchi: 1S/C27H32N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,20,22-24,26-27,29-33H,1,8-11H2,2H3/t13?,16?,20-,22-,23+,24-,26+,27+/m1/s1
inchikey: KWPBQSXTICIPDO-JXHODNCLSA-N

2806
type: TopologicalDescriptors
tpsa: 163.074

2806
type: ElectronicDescriptors
h bond acceptor count: 11
h bond donor count: 5

2806
type: ConstitutionalDescriptors
logp coefficient: 1.388
lipinski rule of5 failures: 2

2806
type: MolecularDescriptors
molecular weight: 528.551
monoisotopic mass: 528.21075
molecular volume: 464.287
nrotb: 8
molecular formula: C27H32N2O9

3979
type: UniqueIdentifiers
nubbe id: 544
iupac name: (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
inchi: 1S/C36H58O12/c1-31(2)10-12-35(30(46)48-29-26(43)25(42)24(41)20(15-37)47-29)13-11-33(4)18(23(35)28(31)45)6-7-21-32(3)14-19(40)27(44)36(16-38,17-39)22(32)8-9-34(21,33)5/h6,19-29,37-45H,7-17H2,1-5H3/t19-,20-,21-,22-,23-,24-,25+,26-,27+,28+,29+,32-,33-,34-,35+/m1/s1
inchikey: FSLDBYNJYAUPDI-WGIITRTQSA-N

3979
type: TopologicalDescriptors
tpsa: 217.591

3979
type: ElectronicDescriptors
h bond acceptor count: 12
h bond donor count: 9

3979
type: ConstitutionalDescriptors
logp coefficient: 0.835
lipinski rule of5 failures: 3

3979
type: MolecularDescriptors
molecular weight: 682.8385
monoisotopic mass: 682.3928
molecular volume: 635.865
nrotb: 6
molecular formula: C36H58O12

2748
type: UniqueIdentifiers
nubbe id: 56
iupac name: 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})-4H-chromen-4-one
inchi: 1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
inchikey: PUPKKEQDLNREIM-QNSQPKOQSA-N

2748
type: TopologicalDescriptors
tpsa: 228.971

2748
type: ElectronicDescriptors
h bond acceptor count: 14
h bond donor count: 8

2748
type: ConstitutionalDescriptors
logp coefficient: 0.353
lipinski rule of5 failures: 3

2748
type: MolecularDescriptors
molecular weight: 578.5187
monoisotopic mass: 578.1636
molecular volume: 479.792
nrotb: 5
molecular formula: C27H30O14

2528
type: UniqueIdentifiers
nubbe id: 8
iupac name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
inchi: 1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
inchikey: OVSQVDMCBVZWGM-DTGCRPNFSA-N

2528
type: TopologicalDescriptors
tpsa: 210.503

2528
type: ElectronicDescriptors
h bond acceptor count: 12
h bond donor count: 8

2528
type: ConstitutionalDescriptors
logp coefficient: -0.364
lipinski rule of5 failures: 2

2528
type: MolecularDescriptors
molecular weight: 464.3763
monoisotopic mass: 464.0955
molecular volume: 372.206
nrotb: 4
molecular formula: C21H20O12

2837
type: UniqueIdentifiers
nubbe id: 131
iupac name: (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
inchi: 1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-35-33(31(48)29(46)24(20-44)53-35)55-34-32(49)30(47)28(45)23(19-43)52-34/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51)/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,39-,40+,41+,42-/m0/s1
inchikey: LEQCLUFJRGKLOA-YFCCLPGUSA-N

2837
type: TopologicalDescriptors
tpsa: 215.831

2837
type: ElectronicDescriptors
h bond acceptor count: 13
h bond donor count: 8

2837
type: ConstitutionalDescriptors
logp coefficient: 3.312
lipinski rule of5 failures: 3

2837
type: MolecularDescriptors
molecular weight: 780.9815
monoisotopic mass: 780.466
molecular volume: 735.382
nrotb: 7
molecular formula: C42H68O13

3035
type: UniqueIdentifiers
nubbe id: 314
iupac name: (1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a,6a-dicarboxylic acid
inchi: 1S/C36H56O9/c1-18-10-15-35(30(40)41)16-17-36(31(42)43)21(25(35)19(18)2)8-9-23-33(6)13-12-24(32(4,5)22(33)11-14-34(23,36)7)45-29-28(39)27(38)26(37)20(3)44-29/h8,18-20,22-29,37-39H,9-17H2,1-7H3,(H,40,41)(H,42,43)/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29-,33+,34-,35+,36-/m1/s1
inchikey: PUOQHFWXBKTHST-ZIEJEMOWSA-N

3035
type: TopologicalDescriptors
tpsa: 153.75

3035
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 5

3035
type: ConstitutionalDescriptors
logp coefficient: 4.792
lipinski rule of5 failures: 1

3035
type: MolecularDescriptors
molecular weight: 632.8244
monoisotopic mass: 632.39246
molecular volume: 605.792
nrotb: 4
molecular formula: C36H56O9

63868
type: UniqueIdentifiers
nubbe id: 2444
iupac name: 7-hydroxy-4-methoxy-5-methyl-2H-chromen-2-one
inchi: 1S/C11H10O4/c1-6-3-7(12)4-9-11(6)8(14-2)5-10(13)15-9/h3-5,12H,1-2H3
inchikey: UMLNUFLSRYJZFA-UHFFFAOYSA-N

63868
type: TopologicalDescriptors
tpsa: 59.673

63868
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

63868
type: ConstitutionalDescriptors
logp coefficient: 1.872
lipinski rule of5 failures: 0

63868
type: MolecularDescriptors
molecular weight: 206.1947
monoisotopic mass: 206.0579
molecular volume: 178.711
nrotb: 1
molecular formula: C11H10O4

3106
type: UniqueIdentifiers
nubbe id: 381
iupac name: (6bS,8aR,9S,11R,12aS,12bS,14aR)-3,9-dihydroxy-4,6b,8a,11,12b,14a-hexamethyl-2,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-tetradecahydropicene-2,10-dione
inchi: 1S/C28H36O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h7-8,14-15,21,24,31-32H,9-13H2,1-6H3/t15-,21-,24-,25+,26-,27-,28+/m1/s1
inchikey: QIRUFAFQGKOTKA-ZRWKYKNNSA-N

3106
type: TopologicalDescriptors
tpsa: 74.598

3106
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

3106
type: ConstitutionalDescriptors
logp coefficient: 3.927
lipinski rule of5 failures: 0

3106
type: MolecularDescriptors
molecular weight: 436.583
monoisotopic mass: 436.26135
molecular volume: 421.968
nrotb: 0
molecular formula: C28H36O4

3666
type: UniqueIdentifiers
nubbe id: 442
iupac name: 4,7-dimethyl (1S,4aS,7R,7aS)-7-hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7H,7aH-cyclopenta[c]pyran-4,7-dicarboxylate
inchi: 1S/C18H24O12/c1-26-14(23)8-6-28-15(10-7(8)3-4-18(10,25)17(24)27-2)30-16-13(22)12(21)11(20)9(5-19)29-16/h3-4,6-7,9-13,15-16,19-22,25H,5H2,1-2H3/t7-,9-,10-,11-,12+,13-,15+,16+,18-/m1/s1
inchikey: HHRLQMQDBHPIOK-PRKUFRHESA-N

3666
type: TopologicalDescriptors
tpsa: 181.452

3666
type: ElectronicDescriptors
h bond acceptor count: 12
h bond donor count: 5

3666
type: ConstitutionalDescriptors
logp coefficient: -1.82
lipinski rule of5 failures: 1

3666
type: MolecularDescriptors
molecular weight: 432.376
monoisotopic mass: 432.12677
molecular volume: 358.972
nrotb: 7
molecular formula: C18H24O12

34672
type: UniqueIdentifiers
nubbe id: 2409
iupac name: methyl 17-ethyl-5-[(12S,15Z)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
inchi: 1S/C43H52N4O5/c1-7-24-17-23-20-43(42(49)52-6)39-28(15-16-47(21-23)40(24)43)27-13-14-34(50-4)36(38(27)45-39)31-18-29-25(8-2)22-46(3)33(35(29)41(48)51-5)19-30-26-11-9-10-12-32(26)44-37(30)31/h8-14,23-24,29,31,33,35,40,44-45H,7,15-22H2,1-6H3/b25-8+/t23?,24?,29?,31-,33?,35?,40?,43?/m0/s1
inchikey: QJHYXWBJZHUJGS-UUKBDJSFSA-N

34672
type: TopologicalDescriptors
tpsa: 99.902

34672
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 2

34672
type: ConstitutionalDescriptors
logp coefficient: 7.71
lipinski rule of5 failures: 2

34672
type: MolecularDescriptors
molecular weight: 704.8968
monoisotopic mass: 704.3938
molecular volume: 661.983
nrotb: 7
molecular formula: C43H52N4O5

63880
type: UniqueIdentifiers
nubbe id: 2445
iupac name: 7-hydroxy-4,8-dimethoxy-5-methyl-2H-chromen-2-one
inchi: 1S/C12H12O5/c1-6-4-7(13)11(16-3)12-10(6)8(15-2)5-9(14)17-12/h4-5,13H,1-3H3
inchikey: ZSTVBYDGILIBAM-UHFFFAOYSA-N

63880
type: TopologicalDescriptors
tpsa: 68.907

63880
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

63880
type: ConstitutionalDescriptors
logp coefficient: 1.888
lipinski rule of5 failures: 0

63880
type: MolecularDescriptors
molecular weight: 236.2207
monoisotopic mass: 236.06847
molecular volume: 204.257
nrotb: 2
molecular formula: C12H12O5

63354
type: UniqueIdentifiers
nubbe id: 2415
iupac name: 2-[(3R)-7-hydroxy-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione
inchi: 1S/C17H16O6/c1-21-15-7-13(19)11(6-14(15)20)10-5-9-3-4-12(18)17(22-2)16(9)23-8-10/h3-4,6-7,10,18H,5,8H2,1-2H3/t10-/m0/s1
inchikey: BCRMQBPKTAFKBY-JTQLQIEISA-N

63354
type: TopologicalDescriptors
tpsa: 82.072

63354
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

63354
type: ConstitutionalDescriptors
logp coefficient: 0.94
lipinski rule of5 failures: 0

63354
type: MolecularDescriptors
molecular weight: 316.3053
monoisotopic mass: 316.0947
molecular volume: 273.686
nrotb: 3
molecular formula: C17H16O6

3042
type: UniqueIdentifiers
nubbe id: 321
iupac name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one
inchi: 1S/C22H22O11/c1-8-16(26)18(28)19(29)22(31-8)33-21-17(27)15-13(25)6-10(30-2)7-14(15)32-20(21)9-3-4-11(23)12(24)5-9/h3-8,16,18-19,22-26,28-29H,1-2H3/t8-,16-,18+,19+,22-/m0/s1
inchikey: LOMXQCXSNSCLNP-UFGFRKJLSA-N

3042
type: TopologicalDescriptors
tpsa: 179.281

3042
type: ElectronicDescriptors
h bond acceptor count: 11
h bond donor count: 6

3042
type: ConstitutionalDescriptors
logp coefficient: 1.18
lipinski rule of5 failures: 2

3042
type: MolecularDescriptors
molecular weight: 462.4035
monoisotopic mass: 462.1162
molecular volume: 381.475
nrotb: 4
molecular formula: C22H22O11

4062
type: UniqueIdentifiers
nubbe id: 584
iupac name: (6R)-6-[(1E)-3-[(2S,4S,5S,6R)-4,5-dihydroxy-6-[(E)-2-phenylethenyl]oxan-2-yl]prop-1-en-1-yl]-5,6-dihydro-2H-pyran-2-one
inchi: 1S/C21H24O5/c22-18-14-17(10-4-8-16-9-5-11-20(23)26-16)25-19(21(18)24)13-12-15-6-2-1-3-7-15/h1-8,11-13,16-19,21-22,24H,9-10,14H2/b8-4+,13-12+/t16-,17-,18-,19+,21-/m0/s1
inchikey: ITOWMYXEGADZIR-XTDNVFOLSA-N

4062
type: TopologicalDescriptors
tpsa: 75.995

4062
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 2

4062
type: ConstitutionalDescriptors
logp coefficient: 2.973
lipinski rule of5 failures: 0

4062
type: MolecularDescriptors
molecular weight: 356.4123
monoisotopic mass: 356.16238
molecular volume: 332.143
nrotb: 5
molecular formula: C21H24O5

3114
type: UniqueIdentifiers
nubbe id: 389
iupac name: 2-[4-(pentyloxy)phenyl]ethyl octadecanoate
inchi: 1S/C31H54O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31(32)34-28-26-29-22-24-30(25-23-29)33-27-20-6-4-2/h22-25H,3-21,26-28H2,1-2H3
inchikey: YGBGLFDDABDVMD-UHFFFAOYSA-N

3114
type: TopologicalDescriptors
tpsa: 35.539

3114
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 0

3114
type: ConstitutionalDescriptors
logp coefficient: 9.645
lipinski rule of5 failures: 1

3114
type: MolecularDescriptors
molecular weight: 474.7587
monoisotopic mass: 474.4073
molecular volume: 523.758
nrotb: 25
molecular formula: C31H54O3

4114
type: UniqueIdentifiers
nubbe id: 608
iupac name: (1R,2S,3S,5R,6R,8S,10Z,12R,14R,15S,16R,17S)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-7,13,19-trioxo-4-oxa-18-azatetracyclo[10.7.0.0¹,¹⁶.0³,⁵]nonadec-10-en-2-yl acetate
inchi: 1S/C30H37NO7/c1-15-10-9-13-20-23(33)17(3)16(2)22-21(14-19-11-7-6-8-12-19)31-28(35)30(20,22)27(37-18(4)32)24-26(38-24)29(5,36)25(15)34/h6-9,11-13,15-17,20-22,24,26-27,36H,10,14H2,1-5H3,(H,31,35)/b13-9-/t15-,16+,17+,20-,21-,22-,24+,26+,27+,29-,30-/m0/s1
inchikey: PAWKTQMFPZJNQO-WMSDPQQBSA-N

4114
type: TopologicalDescriptors
tpsa: 122.301

4114
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 2

4114
type: ConstitutionalDescriptors
logp coefficient: 2.169
lipinski rule of5 failures: 1

4114
type: MolecularDescriptors
molecular weight: 523.6173
monoisotopic mass: 523.257
molecular volume: 483.282
nrotb: 4
molecular formula: C30H37NO7

2723
type: UniqueIdentifiers
nubbe id: 39
iupac name: methyl (3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylate
inchi: 1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17?/m1/s1
inchikey: MZNIJRAPCCELQX-MHYYFZQMSA-N

2723
type: TopologicalDescriptors
tpsa: 153.75

2723
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 5

2723
type: ConstitutionalDescriptors
logp coefficient: 0.163
lipinski rule of5 failures: 0

2723
type: MolecularDescriptors
molecular weight: 368.3353
monoisotopic mass: 368.11072
molecular volume: 313.795
nrotb: 6
molecular formula: C17H20O9

63374
type: UniqueIdentifiers
nubbe id: 2417
iupac name: 4-[(3R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]-3-methoxy-6-(2-methylbut-3-en-2-yl)benzene-1,2-diol
inchi: 1S/C21H24O5/c1-5-21(2,3)16-10-15(20(25-4)19(24)18(16)23)13-8-12-6-7-14(22)9-17(12)26-11-13/h5-7,9-10,13,22-24H,1,8,11H2,2-4H3/t13-/m0/s1
inchikey: MJNMCRGAYOIQTB-ZDUSSCGKSA-N

63374
type: TopologicalDescriptors
tpsa: 79.152

63374
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 3

63374
type: ConstitutionalDescriptors
logp coefficient: 4.276
lipinski rule of5 failures: 0

63374
type: MolecularDescriptors
molecular weight: 356.4123
monoisotopic mass: 356.16238
molecular volume: 330.982
nrotb: 4
molecular formula: C21H24O5

2861
type: UniqueIdentifiers
nubbe id: 142
iupac name: 3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
inchi: 1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27-/m1/s1
inchikey: RDUAJIJVNHKTQC-FFFMXZAGSA-N

2861
type: TopologicalDescriptors
tpsa: 289.655

2861
type: ElectronicDescriptors
h bond acceptor count: 17
h bond donor count: 11

2861
type: ConstitutionalDescriptors
logp coefficient: -2.071
lipinski rule of5 failures: 3

2861
type: MolecularDescriptors
molecular weight: 626.5169
monoisotopic mass: 626.1483
molecular volume: 504.327
nrotb: 7
molecular formula: C27H30O17

2923
type: UniqueIdentifiers
nubbe id: 204
iupac name: [(3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy}oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
inchi: 1S/C29H38O17/c1-37-15-6-13(7-16(38-2)20(15)30)26(35)43-11-29(36)12-44-28(25(29)34)42-10-19-21(31)22(32)23(33)27(46-19)45-14-8-17(39-3)24(41-5)18(9-14)40-4/h6-9,19,21-23,25,27-28,30-34,36H,10-12H2,1-5H3/t19-,21-,22+,23-,25+,27-,28-,29-/m1/s1
inchikey: JXFLXUHEPVEMKK-UTDQSPDHSA-N

2923
type: TopologicalDescriptors
tpsa: 230.779

2923
type: ElectronicDescriptors
h bond acceptor count: 17
h bond donor count: 6

2923
type: ConstitutionalDescriptors
logp coefficient: -0.329
lipinski rule of5 failures: 3

2923
type: MolecularDescriptors
molecular weight: 658.6018
monoisotopic mass: 658.2109
molecular volume: 558.214
nrotb: 14
molecular formula: C29H38O17

63384
type: UniqueIdentifiers
nubbe id: 2418
iupac name: (3R)-3-(3-hydroxy-4-{2-hydroxy-4-[(3R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]-3-methoxyphenoxy}-2-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
inchi: 1S/C32H30O9/c1-37-31-23(19-11-17-3-5-21(33)13-27(17)39-15-19)7-9-25(29(31)35)41-26-10-8-24(32(38-2)30(26)36)20-12-18-4-6-22(34)14-28(18)40-16-20/h3-10,13-14,19-20,33-36H,11-12,15-16H2,1-2H3/t19-,20-/m0/s1
inchikey: YNSOGFXHKXTWBP-PMACEKPBSA-N

63384
type: TopologicalDescriptors
tpsa: 127.082

63384
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 4

63384
type: ConstitutionalDescriptors
logp coefficient: 5.36
lipinski rule of5 failures: 2

63384
type: MolecularDescriptors
molecular weight: 558.5752
monoisotopic mass: 558.18896
molecular volume: 487.565
nrotb: 6
molecular formula: C32H30O9

3034
type: UniqueIdentifiers
nubbe id: 313
iupac name: 2-methyl-6-(13-oxotetradecyl)piperidin-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
inchi: 1/C30H47NO5/c1-23(32)14-12-10-8-6-4-5-7-9-11-13-15-26-18-20-28(24(2)31-26)36-30(34)21-17-25-16-19-27(33)29(22-25)35-3/h16-17,19,21-22,24,26,28,31,33H,4-15,18,20H2,1-3H3/b21-17+
inchikey: ZIMSZIZHJOVZFZ-HEHNFIMWNA-N

3034
type: TopologicalDescriptors
tpsa: 84.865

3034
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 2

3034
type: ConstitutionalDescriptors
logp coefficient: 7.496
lipinski rule of5 failures: 2

3034
type: MolecularDescriptors
molecular weight: 501.6979
monoisotopic mass: 501.34543
molecular volume: 512.366
nrotb: 18
molecular formula: C30H47NO5

10804
type: UniqueIdentifiers
nubbe id: 1335
iupac name: methyl (2Z)-3-[(1R,2R,4S,7R,8S,10R,12R)-10-(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,13,18-trioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-12-yl]prop-2-enoate
inchi: 1S/C29H32O11/c1-14(30)37-16-12-26(4)21(15-8-10-36-13-15)38-23(33)22-29(26,39-22)27(5)18(31)11-17-25(2,3)40-24(34)28(17,20(16)27)9-7-19(32)35-6/h7-10,13,16-17,20-22H,11-12H2,1-6H3/b9-7-/t16-,17?,20?,21+,22-,26+,27-,28+,29-/m1/s1
inchikey: YFJHOHXKIHVYSX-QVOZNNGFSA-N

10804
type: TopologicalDescriptors
tpsa: 147.959

10804
type: ElectronicDescriptors
h bond acceptor count: 11
h bond donor count: 0

10804
type: ConstitutionalDescriptors
logp coefficient: 1.223
lipinski rule of5 failures: 2

10804
type: MolecularDescriptors
molecular weight: 556.5578
monoisotopic mass: 556.19446
molecular volume: 478.286
nrotb: 6
molecular formula: C29H32O11

13496
type: UniqueIdentifiers
nubbe id: 1709
iupac name: 1,7-dihydroxy-9H-xanthen-9-one
inchi: 1S/C13H8O4/c14-7-4-5-10-8(6-7)13(16)12-9(15)2-1-3-11(12)17-10/h1-6,14-15H
inchikey: KDXFPEKLLFWHMN-UHFFFAOYSA-N

13496
type: TopologicalDescriptors
tpsa: 70.667

13496
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

13496
type: ConstitutionalDescriptors
logp coefficient: 2.8
lipinski rule of5 failures: 0

13496
type: MolecularDescriptors
molecular weight: 228.2002
monoisotopic mass: 228.04225
molecular volume: 188.614
nrotb: 0
molecular formula: C13H8O4

13498
type: UniqueIdentifiers
nubbe id: 1710
iupac name: 1,6-dihydroxy-9H-xanthen-9-one
inchi: 1S/C13H8O4/c14-7-4-5-8-11(6-7)17-10-3-1-2-9(15)12(10)13(8)16/h1-6,14-15H
inchikey: IUSXGFFUHTXSRD-UHFFFAOYSA-N

13498
type: TopologicalDescriptors
tpsa: 70.667

13498
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

13498
type: ConstitutionalDescriptors
logp coefficient: 2.8
lipinski rule of5 failures: 0

13498
type: MolecularDescriptors
molecular weight: 228.2002
monoisotopic mass: 228.04225
molecular volume: 188.614
nrotb: 0
molecular formula: C13H8O4

2523
type: UniqueIdentifiers
nubbe id: 3
iupac name: 3-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-4-hydroxybenzoic acid
inchi: 1S/C17H22O4/c1-12(2)5-4-6-13(3)9-10-21-16-11-14(17(19)20)7-8-15(16)18/h5,7-9,11,18H,4,6,10H2,1-3H3,(H,19,20)/b13-9+
inchikey: PCIWHHWVYOFPEM-UKTHLTGXSA-N

2523
type: TopologicalDescriptors
tpsa: 66.761

2523
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

2523
type: ConstitutionalDescriptors
logp coefficient: 4.709
lipinski rule of5 failures: 0

2523
type: MolecularDescriptors
molecular weight: 290.3542
monoisotopic mass: 290.1518
molecular volume: 282.969
nrotb: 7
molecular formula: C17H22O4

3827
type: UniqueIdentifiers
nubbe id: 511
iupac name: methyl (3R,4R,5R)-3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylate
inchi: 1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3-/t12-,13-,15-,17?/m1/s1
inchikey: MZNIJRAPCCELQX-RDSLDKPGSA-N

3827
type: TopologicalDescriptors
tpsa: 153.75

3827
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 5

3827
type: ConstitutionalDescriptors
logp coefficient: 0.163
lipinski rule of5 failures: 0

3827
type: MolecularDescriptors
molecular weight: 368.3353
monoisotopic mass: 368.11072
molecular volume: 313.795
nrotb: 6
molecular formula: C17H20O9

3121
type: UniqueIdentifiers
nubbe id: 396
iupac name: 6-[(E)-2-phenylethenyl]-5,6-dihydro-2H-pyran-2-one
inchi: 1/C13H12O2/c14-13-8-4-7-12(15-13)10-9-11-5-2-1-3-6-11/h1-6,8-10,12H,7H2/b10-9+
inchikey: RLGHFVLWYYVMQZ-MDZDMXLPNA-N

3121
type: TopologicalDescriptors
tpsa: 26.305

3121
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 0

3121
type: ConstitutionalDescriptors
logp coefficient: 3.164
lipinski rule of5 failures: 0

3121
type: MolecularDescriptors
molecular weight: 200.2332
monoisotopic mass: 200.08372
molecular volume: 189.633
nrotb: 2
molecular formula: C13H12O2

2530
type: UniqueIdentifiers
nubbe id: 10
iupac name: (5S,8R)-3,8-dimethyl-5-(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
inchi: 1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h7-10,12,16H,5-6H2,1-4H3/t10-,12+/m1/s1
inchikey: UTBFITAKBXMXCZ-PWSUYJOCSA-N

2530
type: TopologicalDescriptors
tpsa: 20.228

2530
type: ElectronicDescriptors
h bond acceptor count: 1
h bond donor count: 1

2530
type: ConstitutionalDescriptors
logp coefficient: 4.229
lipinski rule of5 failures: 0

2530
type: MolecularDescriptors
molecular weight: 218.3346
monoisotopic mass: 218.16707
molecular volume: 231.55
nrotb: 1
molecular formula: C15H22O

4306
type: UniqueIdentifiers
nubbe id: 698
inchi: 1S/C28H27N2O6/c1-34-22-16-14-21(15-17-22)30-25(12-5-6-13-26-27(31)36(26)28(32)33)24(11-4-3-7-18-37-30)29-20-9-8-10-23(19-20)35-2/h3-19,29,31H,1-2H3,(H,32,33)
inchikey: KJGCJDXMYAMZLF-UHFFFAOYSA-N

4306
type: TopologicalDescriptors
tpsa: 58.56

4306
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

4306
type: ConstitutionalDescriptors
logp coefficient: 4.029
lipinski rule of5 failures: 0

4306
type: MolecularDescriptors
molecular weight: 487.5238
monoisotopic mass: 487.18692
molecular volume: 220.402
nrotb: 4
molecular formula: C14H13NO3

4376
type: UniqueIdentifiers
nubbe id: 733
iupac name: 5-(prop-2-en-1-yl)-2H-1,3-benzodioxole
inchi: 1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
inchikey: ZMQAAUBTXCXRIC-UHFFFAOYSA-N

4376
type: TopologicalDescriptors
tpsa: 18.468

4376
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 0

4376
type: ConstitutionalDescriptors
logp coefficient: 2.651
lipinski rule of5 failures: 0

4376
type: MolecularDescriptors
molecular weight: 162.1852
monoisotopic mass: 162.06808
molecular volume: 152.506
nrotb: 2
molecular formula: C10H10O2

4536
type: UniqueIdentifiers
nubbe id: 813
iupac name: butyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
inchi: 1S/C13H16O4/c1-2-3-8-17-13(16)7-5-10-4-6-11(14)12(15)9-10/h4-7,9,14-15H,2-3,8H2,1H3/b7-5+
inchikey: DBBCBZIFZYILRL-FNORWQNLSA-N

4536
type: TopologicalDescriptors
tpsa: 66.761

4536
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

4536
type: ConstitutionalDescriptors
logp coefficient: 2.995
lipinski rule of5 failures: 0

4536
type: MolecularDescriptors
molecular weight: 236.2637
monoisotopic mass: 236.10486
molecular volume: 222.431
nrotb: 6
molecular formula: C13H16O4

2962
type: UniqueIdentifiers
nubbe id: 243
iupac name: (1S,2R,3R)-2,3-dihydroxycyclopentyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
inchi: 1S/C14H16O6/c15-9-3-1-8(7-11(9)17)2-6-13(18)20-12-5-4-10(16)14(12)19/h1-3,6-7,10,12,14-17,19H,4-5H2/b6-2+/t10-,12+,14-/m1/s1
inchikey: RXKJUJBLHWQKCA-FXLMWSCQSA-N

2962
type: TopologicalDescriptors
tpsa: 107.217

2962
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 4

2962
type: ConstitutionalDescriptors
logp coefficient: 0.658
lipinski rule of5 failures: 0

2962
type: MolecularDescriptors
molecular weight: 280.2732
monoisotopic mass: 280.0947
molecular volume: 244.745
nrotb: 4
molecular formula: C14H16O6

63402
type: UniqueIdentifiers
nubbe id: 2419
iupac name: 18,19-dimethoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.0²,¹⁰.0⁴,⁸.0¹⁶,²⁰]icosa-1(19),2,4(8),9,11,16(20),17-heptaene
inchi: 1S/C20H19NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h6-9H,4-5,10H2,1-3H3
inchikey: WJGFWJOXVNVISL-UHFFFAOYSA-N

63402
type: TopologicalDescriptors
tpsa: 40.174

63402
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 0

63402
type: ConstitutionalDescriptors
logp coefficient: 3.989
lipinski rule of5 failures: 0

63402
type: MolecularDescriptors
molecular weight: 337.3692
monoisotopic mass: 337.1314
molecular volume: 299.155
nrotb: 2
molecular formula: C20H19NO4

2883
type: UniqueIdentifiers
nubbe id: 164
iupac name: (1S,16R)-4,5-dimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2(7),3,5,12,14-pentaen-16-ol
inchi: 1S/C18H21NO3/c1-21-16-9-12-5-7-19-8-6-13-3-4-14(20)11-18(13,19)15(12)10-17(16)22-2/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/t14-,18-/m0/s1
inchikey: JEBFJSHKHYDVNP-KSSFIOAISA-N

2883
type: TopologicalDescriptors
tpsa: 41.934

2883
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

2883
type: ConstitutionalDescriptors
logp coefficient: 1.935
lipinski rule of5 failures: 0

2883
type: MolecularDescriptors
molecular weight: 299.3642
monoisotopic mass: 299.15213
molecular volume: 278.783
nrotb: 2
molecular formula: C18H21NO3

3079
type: UniqueIdentifiers
nubbe id: 354
iupac name: methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate
inchi: 1/C13H18O5/c1-13(2,17)11(15)7-9-6-8(12(16)18-3)4-5-10(9)14/h4-6,11,14-15,17H,7H2,1-3H3
inchikey: ABFHVQPVDSMGNR-UHFFFAOYNA-N

3079
type: TopologicalDescriptors
tpsa: 86.989

3079
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 3

3079
type: ConstitutionalDescriptors
logp coefficient: 1.736
lipinski rule of5 failures: 0

3079
type: MolecularDescriptors
molecular weight: 254.279
monoisotopic mass: 254.11542
molecular volume: 235.881
nrotb: 5
molecular formula: C13H18O5

2884
type: UniqueIdentifiers
nubbe id: 165
iupac name: (1S,8S,16R)-4,5,16-trimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2(7),3,5,12,14-pentaen-8-ol
inchi: 1S/C19H23NO4/c1-22-13-5-4-12-6-7-20-11-16(21)14-8-17(23-2)18(24-3)9-15(14)19(12,20)10-13/h4-6,8-9,13,16,21H,7,10-11H2,1-3H3/t13-,16+,19-/m0/s1
inchikey: QWWCVLZNFFVFTR-CRFBAAHOSA-N

2884
type: TopologicalDescriptors
tpsa: 51.168

2884
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

2884
type: ConstitutionalDescriptors
logp coefficient: 1.561
lipinski rule of5 failures: 0

2884
type: MolecularDescriptors
molecular weight: 329.3902
monoisotopic mass: 329.16272
molecular volume: 304.355
nrotb: 3
molecular formula: C19H23NO4

2882
type: UniqueIdentifiers
nubbe id: 163
iupac name: (1S,8S,16R)-4,5-dimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2(7),3,5,12,14-pentaene-8,16-diol
inchi: 1S/C18H21NO4/c1-22-16-7-13-14(8-17(16)23-2)18-9-12(20)4-3-11(18)5-6-19(18)10-15(13)21/h3-5,7-8,12,15,20-21H,6,9-10H2,1-2H3/t12-,15+,18-/m0/s1
inchikey: LRCYONYSPOTFTD-PNPHSEOMSA-N

2882
type: TopologicalDescriptors
tpsa: 62.162

2882
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 2

2882
type: ConstitutionalDescriptors
logp coefficient: 0.944
lipinski rule of5 failures: 0

2882
type: MolecularDescriptors
molecular weight: 315.3636
monoisotopic mass: 315.14706
molecular volume: 286.827
nrotb: 2
molecular formula: C18H21NO4

2886
type: UniqueIdentifiers
nubbe id: 167
iupac name: (2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl acetate
inchi: 1S/C22H41NO3/c1-18(24)14-12-10-8-6-4-5-7-9-11-13-15-21-16-17-22(19(2)23-21)26-20(3)25/h19,21-23H,4-17H2,1-3H3/t19-,21+,22-/m1/s1
inchikey: LRKWDKCSHJWJST-BAGYTPMASA-N

2886
type: TopologicalDescriptors
tpsa: 55.403

2886
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

2886
type: ConstitutionalDescriptors
logp coefficient: 6.015
lipinski rule of5 failures: 1

2886
type: MolecularDescriptors
molecular weight: 367.5658
monoisotopic mass: 367.30865
molecular volume: 396.538
nrotb: 15
molecular formula: C22H41NO3

2930
type: UniqueIdentifiers
nubbe id: 211
iupac name: (2R,3R,6S)-2-methyl-6-(11-oxododecyl)piperidin-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
inchi: 1S/C28H43NO5/c1-21(30)12-10-8-6-4-5-7-9-11-13-24-16-18-26(22(2)29-24)34-28(32)19-15-23-14-17-25(31)27(20-23)33-3/h14-15,17,19-20,22,24,26,29,31H,4-13,16,18H2,1-3H3/b19-15+/t22-,24+,26-/m1/s1
inchikey: STSLNURRVKPSHZ-VQQILSIJSA-N

2930
type: TopologicalDescriptors
tpsa: 84.865

2930
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 2

2930
type: ConstitutionalDescriptors
logp coefficient: 6.485
lipinski rule of5 failures: 1

2930
type: MolecularDescriptors
molecular weight: 473.6447
monoisotopic mass: 473.31412
molecular volume: 478.763
nrotb: 16
molecular formula: C28H43NO5

2961
type: UniqueIdentifiers
nubbe id: 242
iupac name: (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
inchi: 1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
inchikey: WMBWREPUVVBILR-WIYYLYMNSA-N

2961
type: TopologicalDescriptors
tpsa: 197.363

2961
type: ElectronicDescriptors
h bond acceptor count: 11
h bond donor count: 8

2961
type: ConstitutionalDescriptors
logp coefficient: 2.245
lipinski rule of5 failures: 2

2961
type: MolecularDescriptors
molecular weight: 458.3717
monoisotopic mass: 458.0849
molecular volume: 367.571
nrotb: 4
molecular formula: C22H18O11

2885
type: UniqueIdentifiers
nubbe id: 166
iupac name: 14-[(2S,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]tetradecan-2-one
inchi: 1S/C20H39NO2/c1-17(22)13-11-9-7-5-3-4-6-8-10-12-14-19-15-16-20(23)18(2)21-19/h18-21,23H,3-16H2,1-2H3/t18-,19+,20-/m1/s1
inchikey: SMOKZFNZPZHGMX-HSALFYBXSA-N

2885
type: TopologicalDescriptors
tpsa: 49.326

2885
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 2

2885
type: ConstitutionalDescriptors
logp coefficient: 5.311
lipinski rule of5 failures: 1

2885
type: MolecularDescriptors
molecular weight: 325.5292
monoisotopic mass: 325.29807
molecular volume: 360.027
nrotb: 13
molecular formula: C20H39NO2

63910
type: UniqueIdentifiers
nubbe id: 2448
iupac name: (2R)-7-hydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
inchi: 1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m1/s1
inchikey: SWAJPHCXKPCPQZ-CQSZACIVSA-N

63910
type: TopologicalDescriptors
tpsa: 46.533

63910
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 1

63910
type: ConstitutionalDescriptors
logp coefficient: 2.68
lipinski rule of5 failures: 0

63910
type: MolecularDescriptors
molecular weight: 240.254
monoisotopic mass: 240.07864
molecular volume: 214.226
nrotb: 1
molecular formula: C15H12O3

2522
type: UniqueIdentifiers
nubbe id: 2
iupac name: 4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-3-hydroxybenzoic acid
inchi: 1S/C17H22O4/c1-12(2)5-4-6-13(3)9-10-21-16-8-7-14(17(19)20)11-15(16)18/h5,7-9,11,18H,4,6,10H2,1-3H3,(H,19,20)/b13-9+
inchikey: WSNILKGNSNUWSJ-UKTHLTGXSA-N

2522
type: TopologicalDescriptors
tpsa: 66.761

2522
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

2522
type: ConstitutionalDescriptors
logp coefficient: 4.709
lipinski rule of5 failures: 0

2522
type: MolecularDescriptors
molecular weight: 290.3542
monoisotopic mass: 290.1518
molecular volume: 282.969
nrotb: 7
molecular formula: C17H22O4

2524
type: UniqueIdentifiers
nubbe id: 4
iupac name: (2E)-3,7-dimethylocta-2,6-dien-1-yl 4-hydroxybenzoate
inchi: 1S/C17H22O3/c1-13(2)5-4-6-14(3)11-12-20-17(19)15-7-9-16(18)10-8-15/h5,7-11,18H,4,6,12H2,1-3H3/b14-11+
inchikey: ZMIOERHZBVVFLW-SDNWHVSQSA-N

2524
type: TopologicalDescriptors
tpsa: 46.533

2524
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 1

2524
type: ConstitutionalDescriptors
logp coefficient: 5.15
lipinski rule of5 failures: 1

2524
type: MolecularDescriptors
molecular weight: 274.3548
monoisotopic mass: 274.1569
molecular volume: 274.952
nrotb: 7
molecular formula: C17H22O3

2525
type: UniqueIdentifiers
nubbe id: 5
iupac name: 4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}benzoic acid
inchi: 1S/C17H22O3/c1-13(2)5-4-6-14(3)11-12-20-16-9-7-15(8-10-16)17(18)19/h5,7-11H,4,6,12H2,1-3H3,(H,18,19)/b14-11+
inchikey: RMDHZUUXNBGDEM-SDNWHVSQSA-N

2525
type: TopologicalDescriptors
tpsa: 46.533

2525
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 1

2525
type: ConstitutionalDescriptors
logp coefficient: 5.426
lipinski rule of5 failures: 1

2525
type: MolecularDescriptors
molecular weight: 274.3548
monoisotopic mass: 274.1569
molecular volume: 274.952
nrotb: 7
molecular formula: C17H22O3

2537
type: UniqueIdentifiers
nubbe id: 17
iupac name: 1-hydroxy-12-(5-hydroxy-6-methylpyridin-2-yl)dodecan-6-one
inchi: 1S/C18H29NO3/c1-15-18(22)13-12-16(19-15)9-5-2-3-6-10-17(21)11-7-4-8-14-20/h12-13,20,22H,2-11,14H2,1H3
inchikey: YRVGMUCBUGPWMR-UHFFFAOYSA-N

2537
type: TopologicalDescriptors
tpsa: 70.419

2537
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

2537
type: ConstitutionalDescriptors
logp coefficient: 3.264
lipinski rule of5 failures: 0

2537
type: MolecularDescriptors
molecular weight: 307.4278
monoisotopic mass: 307.21475
molecular volume: 316.287
nrotb: 12
molecular formula: C18H29NO3

2710
type: UniqueIdentifiers
nubbe id: 32
iupac name: (2R)-5-hydroxy-2,7-dimethyl-8-(3-methylbut-2-en-1-yl)-2-[(1E)-4-methylpenta-1,3-dien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid
inchi: 1S/C23H30O4/c1-14(2)8-7-12-23(6)13-11-18-20(24)19(22(25)26)16(5)17(21(18)27-23)10-9-15(3)4/h7-9,12,24H,10-11,13H2,1-6H3,(H,25,26)/b12-7+/t23-/m0/s1
inchikey: LJFBYGPHKHZLQD-LZMFZKJZSA-N

2710
type: TopologicalDescriptors
tpsa: 66.761

2710
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

2710
type: ConstitutionalDescriptors
logp coefficient: 6.55
lipinski rule of5 failures: 1

2710
type: MolecularDescriptors
molecular weight: 370.4819
monoisotopic mass: 370.21442
molecular volume: 365.731
nrotb: 5
molecular formula: C23H30O4

4164
type: UniqueIdentifiers
nubbe id: 633
iupac name: (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid
inchi: 1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
inchikey: NGSWKAQJJWESNS-ZZXKWVIFSA-N

4164
type: TopologicalDescriptors
tpsa: 57.527

4164
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 2

4164
type: ConstitutionalDescriptors
logp coefficient: 1.43
lipinski rule of5 failures: 0

4164
type: MolecularDescriptors
molecular weight: 164.158
monoisotopic mass: 164.04735
molecular volume: 146.479
nrotb: 2
molecular formula: C9H8O3

63900
type: UniqueIdentifiers
nubbe id: 2447
iupac name: (2S,3S)-3,7-dihydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
inchi: 1S/C15H12O4/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9/h1-8,14-16,18H/t14-,15+/m1/s1
inchikey: LVCUVLHYCYWHDY-CABCVRRESA-N

63900
type: TopologicalDescriptors
tpsa: 66.761

63900
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

63900
type: ConstitutionalDescriptors
logp coefficient: 1.764
lipinski rule of5 failures: 0

63900
type: MolecularDescriptors
molecular weight: 256.2534
monoisotopic mass: 256.07355
molecular volume: 222.27
nrotb: 1
molecular formula: C15H12O4

2714
type: UniqueIdentifiers
nubbe id: 33
iupac name: (2R)-2,7-dimethyl-8-(3-methylbut-2-en-1-yl)-2-[(1E)-4-methylpenta-1,3-dien-1-yl]-3,4-dihydro-2H-1-benzopyran-5-ol
inchi: 1S/C22H30O2/c1-15(2)8-7-12-22(6)13-11-19-20(23)14-17(5)18(21(19)24-22)10-9-16(3)4/h7-9,12,14,23H,10-11,13H2,1-6H3/b12-7+/t22-/m0/s1
inchikey: UANZUGFDTSFCAF-CGIBVWHJSA-N

2714
type: TopologicalDescriptors
tpsa: 29.462

2714
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 1

2714
type: ConstitutionalDescriptors
logp coefficient: 7.258
lipinski rule of5 failures: 1

2714
type: MolecularDescriptors
molecular weight: 326.4724
monoisotopic mass: 326.22458
molecular volume: 338.73
nrotb: 4
molecular formula: C22H30O2

2715
type: UniqueIdentifiers
nubbe id: 34
iupac name: 2,7-dimethyl-6-(3-methylbut-2-en-1-yl)-2-[(1E)-4-methylpenta-1,3-dien-1-yl]-3,4-dihydro-2H-1-benzopyran-5-ol
inchi: 1/C22H30O2/c1-15(2)8-7-12-22(6)13-11-19-20(24-22)14-17(5)18(21(19)23)10-9-16(3)4/h7-9,12,14,23H,10-11,13H2,1-6H3/b12-7+
inchikey: ORUDNNWDGASPOM-KPKJPENVNA-N

2715
type: TopologicalDescriptors
tpsa: 29.462

2715
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 1

2715
type: ConstitutionalDescriptors
logp coefficient: 7.05
lipinski rule of5 failures: 1

2715
type: MolecularDescriptors
molecular weight: 326.4724
monoisotopic mass: 326.22458
molecular volume: 338.73
nrotb: 4
molecular formula: C22H30O2

2716
type: UniqueIdentifiers
nubbe id: 35
iupac name: 6-[(1R,3aR,4S,6aR)-4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-4-methoxy-2H-1,3-benzodioxole
inchi: 1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3/t14-,15-,20+,21-/m0/s1
inchikey: DHWUVPPRBIJJKS-YJPXFSGGSA-N

2716
type: TopologicalDescriptors
tpsa: 73.872

2716
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 0

2716
type: ConstitutionalDescriptors
logp coefficient: 3.217
lipinski rule of5 failures: 0

2716
type: MolecularDescriptors
molecular weight: 430.4477
monoisotopic mass: 430.16278
molecular volume: 378.764
nrotb: 6
molecular formula: C23H26O8

2717
type: UniqueIdentifiers
nubbe id: 36
iupac name: 6-[(1S,3aR,4S,6aR)-4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-4-methoxy-2H-1,3-benzodioxole
inchi: 1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3/t14-,15-,20+,21+/m0/s1
inchikey: DHWUVPPRBIJJKS-VUEDXXQZSA-N

2717
type: TopologicalDescriptors
tpsa: 73.872

2717
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 0

2717
type: ConstitutionalDescriptors
logp coefficient: 3.217
lipinski rule of5 failures: 0

2717
type: MolecularDescriptors
molecular weight: 430.4477
monoisotopic mass: 430.16278
molecular volume: 378.764
nrotb: 6
molecular formula: C23H26O8

2724
type: UniqueIdentifiers
nubbe id: 40
iupac name: 2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]guanidine
inchi: 1S/C11H21N3/c1-9(2)5-4-6-10(3)7-8-14-11(12)13/h5,7H,4,6,8H2,1-3H3,(H4,12,13,14)/b10-7+
inchikey: WDTUVHUDPPUQMN-JXMROGBWSA-N

2724
type: TopologicalDescriptors
tpsa: 64.41

2724
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 4

2724
type: ConstitutionalDescriptors
logp coefficient: 2.566
lipinski rule of5 failures: 0

2724
type: MolecularDescriptors
molecular weight: 195.3045
monoisotopic mass: 195.17355
molecular volume: 213.395
nrotb: 5
molecular formula: C11H21N3

2730
type: UniqueIdentifiers
nubbe id: 41
iupac name: 6-methyl-6-[(1E)-4-methylpenta-1,3-dien-1-yl]-1,4,5,6-tetrahydropyrimidin-2-amine
inchi: 1/C11H19N3/c1-9(2)5-4-6-11(3)7-8-13-10(12)14-11/h4-6H,7-8H2,1-3H3,(H3,12,13,14)/b6-4+
inchikey: HESWCJDXWDNXCR-GQCTYLIANA-N

2730
type: TopologicalDescriptors
tpsa: 50.414

2730
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 3

2730
type: ConstitutionalDescriptors
logp coefficient: 2.18
lipinski rule of5 failures: 0

2730
type: MolecularDescriptors
molecular weight: 193.2887
monoisotopic mass: 193.1579
molecular volume: 203.368
nrotb: 2
molecular formula: C11H19N3

2731
type: UniqueIdentifiers
nubbe id: 42
iupac name: 1,1-bis(3-methylbut-2-en-1-yl)guanidine
inchi: 1S/C11H21N3/c1-9(2)5-7-14(11(12)13)8-6-10(3)4/h5-6H,7-8H2,1-4H3,(H3,12,13)
inchikey: LNZWTNFGEROXJJ-UHFFFAOYSA-N

2731
type: TopologicalDescriptors
tpsa: 53.113

2731
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 3

2731
type: ConstitutionalDescriptors
logp coefficient: 2.771
lipinski rule of5 failures: 0

2731
type: MolecularDescriptors
molecular weight: 195.3045
monoisotopic mass: 195.17355
molecular volume: 213.687
nrotb: 5
molecular formula: C11H21N3

2732
type: UniqueIdentifiers
nubbe id: 43
iupac name: 1,3-bis(3-methylbut-2-en-1-yl)guanidine
inchi: 1S/C11H21N3/c1-9(2)5-7-13-11(12)14-8-6-10(3)4/h5-6H,7-8H2,1-4H3,(H3,12,13,14)
inchikey: PDIPOEDZYMYFGI-UHFFFAOYSA-N

2732
type: TopologicalDescriptors
tpsa: 47.906

2732
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 3

2732
type: ConstitutionalDescriptors
logp coefficient: 2.901
lipinski rule of5 failures: 0

2732
type: MolecularDescriptors
molecular weight: 195.3045
monoisotopic mass: 195.17355
molecular volume: 214.419
nrotb: 6
molecular formula: C11H21N3

2733
type: UniqueIdentifiers
nubbe id: 44
iupac name: 1-(3-methylbut-2-en-1-yl)guanidine
inchi: 1S/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9)
inchikey: UVMLHMAIUVSYOL-UHFFFAOYSA-N

2733
type: TopologicalDescriptors
tpsa: 61.902

2733
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 4

2733
type: ConstitutionalDescriptors
logp coefficient: 0.851
lipinski rule of5 failures: 0

2733
type: MolecularDescriptors
molecular weight: 127.1875
monoisotopic mass: 127.11095
molecular volume: 135.965
nrotb: 3
molecular formula: C6H13N3

63920
type: UniqueIdentifiers
nubbe id: 2449
iupac name: 3,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
inchi: 1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H
inchikey: OBWHQJYOOCRPST-UHFFFAOYSA-N

63920
type: TopologicalDescriptors
tpsa: 90.895

63920
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 3

63920
type: ConstitutionalDescriptors
logp coefficient: 2.463
lipinski rule of5 failures: 0

63920
type: MolecularDescriptors
molecular weight: 270.2369
monoisotopic mass: 270.05283
molecular volume: 224.049
nrotb: 1
molecular formula: C15H10O5

63412
type: UniqueIdentifiers
nubbe id: 2420
iupac name: (12S)-18,19-dimethoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.0²,¹⁰.0⁴,⁸.0¹⁶,²⁰]icosa-1(19),2(10),3,8,16(20),17-hexaene
inchi: 1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1
inchikey: WSVWKHTVFGTTKJ-AWEZNQCLSA-N

63412
type: TopologicalDescriptors
tpsa: 40.174

63412
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 0

63412
type: ConstitutionalDescriptors
logp coefficient: 3.319
lipinski rule of5 failures: 0

63412
type: MolecularDescriptors
molecular weight: 339.385
monoisotopic mass: 339.14706
molecular volume: 305.367
nrotb: 2
molecular formula: C20H21NO4

63422
type: UniqueIdentifiers
nubbe id: 2421
iupac name: (9S)-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-3-ol
inchi: 1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1
inchikey: QELDJEKNFOQJOY-ZDUSSCGKSA-N

63422
type: TopologicalDescriptors
tpsa: 51.168

63422
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

63422
type: ConstitutionalDescriptors
logp coefficient: 2.997
lipinski rule of5 failures: 0

63422
type: MolecularDescriptors
molecular weight: 341.4009
monoisotopic mass: 341.16272
molecular volume: 315.001
nrotb: 3
molecular formula: C20H23NO4

63452
type: UniqueIdentifiers
nubbe id: 2424
iupac name: 5-[(4-methoxyphenyl)methyl]-2H-[1,3]dioxolo[4,5-g]isoquinoline
inchi: 1S/C18H15NO3/c1-20-14-4-2-12(3-5-14)8-16-15-10-18-17(21-11-22-18)9-13(15)6-7-19-16/h2-7,9-10H,8,11H2,1H3
inchikey: SJQUHHVDBQGYPL-UHFFFAOYSA-N

63452
type: TopologicalDescriptors
tpsa: 40.594

63452
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

63452
type: ConstitutionalDescriptors
logp coefficient: 4.173
lipinski rule of5 failures: 0

63452
type: MolecularDescriptors
molecular weight: 293.3166
monoisotopic mass: 293.1052
molecular volume: 261.564
nrotb: 3
molecular formula: C18H15NO3

34594
type: UniqueIdentifiers
nubbe id: 2395
iupac name: (2E)-1-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-phenylprop-2-en-1-one
inchi: 1S/C20H18O3/c1-20(2)13-12-16-18(23-20)11-9-15(19(16)22)17(21)10-8-14-6-4-3-5-7-14/h3-13,22H,1-2H3/b10-8+
inchikey: UEXPKLJRGIWQBF-CSKARUKUSA-N

34594
type: TopologicalDescriptors
tpsa: 46.533

34594
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 1

34594
type: ConstitutionalDescriptors
logp coefficient: 4.722
lipinski rule of5 failures: 0

34594
type: MolecularDescriptors
molecular weight: 306.3551
monoisotopic mass: 306.12558
molecular volume: 285.055
nrotb: 3
molecular formula: C20H18O3

2742
type: UniqueIdentifiers
nubbe id: 50
iupac name: (1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,10-bis(acetyloxy)-9-hydroxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-3-yl butanoate
inchi: 1S/C29H42O9/c1-9-11-23(32)37-26-21-14-20(34-8)15-22-28(7,13-12-16(3)10-2)17(4)24(33)25(35-18(5)30)29(21,22)27(38-26)36-19(6)31/h10,12,14,17,20,22,24-27,33H,2,9,11,13,15H2,1,3-8H3/b16-12-/t17-,20+,22+,24-,25+,26+,27-,28-,29-/m1/s1
inchikey: SLPUISRFGANXBA-RVLVUDRFSA-N

2742
type: TopologicalDescriptors
tpsa: 117.611

2742
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 1

2742
type: ConstitutionalDescriptors
logp coefficient: 4.79
lipinski rule of5 failures: 1

2742
type: MolecularDescriptors
molecular weight: 534.6384
monoisotopic mass: 534.2829
molecular volume: 506.501
nrotb: 12
molecular formula: C29H42O9

2743
type: UniqueIdentifiers
nubbe id: 51
iupac name: (1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,10-bis(acetyloxy)-9-(butanoyloxy)-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-3-yl butanoate
inchi: 1S/C33H48O10/c1-10-13-26(36)41-28-20(5)32(8,16-15-19(4)12-3)25-18-23(38-9)17-24-30(42-27(37)14-11-2)43-31(40-22(7)35)33(24,25)29(28)39-21(6)34/h12,15,17,20,23,25,28-31H,3,10-11,13-14,16,18H2,1-2,4-9H3/b19-15-/t20-,23+,25+,28-,29+,30+,31-,32-,33-/m1/s1
inchikey: SOBDSHJYJAAUDH-QWNSEVKLSA-N

2743
type: TopologicalDescriptors
tpsa: 123.688

2743
type: ElectronicDescriptors
h bond acceptor count: 10
h bond donor count: 0

2743
type: ConstitutionalDescriptors
logp coefficient: 6.414
lipinski rule of5 failures: 2

2743
type: MolecularDescriptors
molecular weight: 604.7282
monoisotopic mass: 604.32477
molecular volume: 576.616
nrotb: 16
molecular formula: C33H48O10

2745
type: UniqueIdentifiers
nubbe id: 53
iupac name: (2R,4aS,5S,7R,8R,8aS)-4,4a-diformyl-5-hydroxy-7,8-dimethyl-8-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl butanoate
inchi: 1S/C24H34O5/c1-6-8-22(28)29-19-12-18(14-25)24(15-26)20(13-19)23(5,10-9-16(3)7-2)17(4)11-21(24)27/h7,9,12,14-15,17,19-21,27H,2,6,8,10-11,13H2,1,3-5H3/b16-9-/t17-,19+,20+,21+,23-,24+/m1/s1
inchikey: JNCWBVCCDFJVEI-ISYBQSFZSA-N

2745
type: TopologicalDescriptors
tpsa: 80.675

2745
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

2745
type: ConstitutionalDescriptors
logp coefficient: 4.791
lipinski rule of5 failures: 0

2745
type: MolecularDescriptors
molecular weight: 402.5238
monoisotopic mass: 402.24063
molecular volume: 398.04
nrotb: 9
molecular formula: C24H34O5

63930
type: UniqueIdentifiers
nubbe id: 2450
iupac name: 6,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
inchi: 1S/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-21-15-7-14(18)13(17)6-11(15)16(12)19/h2-8,17-18H,1H3
inchikey: GCWOYVFHJDNKIN-UHFFFAOYSA-N

63930
type: TopologicalDescriptors
tpsa: 79.901

63930
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 2

63930
type: ConstitutionalDescriptors
logp coefficient: 2.606
lipinski rule of5 failures: 0

63930
type: MolecularDescriptors
molecular weight: 284.2635
monoisotopic mass: 284.06848
molecular volume: 241.577
nrotb: 2
molecular formula: C16H12O5

2750
type: UniqueIdentifiers
nubbe id: 58
iupac name: (1S,3S,5S,6aR,7S,8S,10R,10aR)-1,3,5-tris(acetyloxy)-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-10-yl (2E)-3-phenylprop-2-enoate
inchi: 1S/C35H42O9/c1-8-21(2)16-17-34(7)22(3)18-30(43-31(39)15-14-26-12-10-9-11-13-26)35-28(19-27(20-29(34)35)40-23(4)36)32(41-24(5)37)44-33(35)42-25(6)38/h8-16,19,22,27,29-30,32-33H,1,17-18,20H2,2-7H3/b15-14+,21-16+/t22-,27+,29+,30+,32+,33+,34-,35-/m0/s1
inchikey: NCMOHDQDZGQJRD-IHWQLOKJSA-N

2750
type: TopologicalDescriptors
tpsa: 114.454

2750
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 0

2750
type: ConstitutionalDescriptors
logp coefficient: 7.015
lipinski rule of5 failures: 2

2750
type: MolecularDescriptors
molecular weight: 606.7026
monoisotopic mass: 606.2829
molecular volume: 566.102
nrotb: 13
molecular formula: C35H42O9

2751
type: UniqueIdentifiers
nubbe id: 59
iupac name: (1S,3S,5S,6aR,7S,8S,10R,10aR)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-5-yl benzoate
inchi: 1S/C31H38O8/c1-7-18(2)13-14-30(6)19(3)15-26(34)31-24(28(36-20(4)32)39-29(31)37-21(5)33)16-23(17-25(30)31)38-27(35)22-11-9-8-10-12-22/h7-13,16,19,23,25-26,28-29,34H,1,14-15,17H2,2-6H3/b18-13+/t19-,23+,25+,26+,28+,29+,30-,31-/m0/s1
inchikey: VTZWGFLNNUDMPY-VNROGJGASA-N

2751
type: TopologicalDescriptors
tpsa: 108.377

2751
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 1

2751
type: ConstitutionalDescriptors
logp coefficient: 5.893
lipinski rule of5 failures: 2

2751
type: MolecularDescriptors
molecular weight: 538.6286
monoisotopic mass: 538.25665
molecular volume: 502.174
nrotb: 10
molecular formula: C31H38O8

2907
type: UniqueIdentifiers
nubbe id: 188
iupac name: (6R,7S,8S)-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
inchi: 1S/C20H24O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-6,8-12,20-22H,7H2,1-4H3/t11-,12+,20+/m1/s1
inchikey: TZAAYUCUPIYQBR-JGRMJRGVSA-N

2907
type: TopologicalDescriptors
tpsa: 58.924

2907
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

2907
type: ConstitutionalDescriptors
logp coefficient: 3.641
lipinski rule of5 failures: 0

2907
type: MolecularDescriptors
molecular weight: 328.4022
monoisotopic mass: 328.16745
molecular volume: 312.144
nrotb: 3
molecular formula: C20H24O4

2752
type: UniqueIdentifiers
nubbe id: 60
iupac name: (1S,3S,5R,6aR,7S,8S,10R,10aR)-1,3-bis(acetyloxy)-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-10-yl benzoate
inchi: 1S/C31H38O8/c1-7-18(2)13-14-30(6)19(3)15-26(38-27(35)22-11-9-8-10-12-22)31-24(16-23(34)17-25(30)31)28(36-20(4)32)39-29(31)37-21(5)33/h7-13,16,19,23,25-26,28-29,34H,1,14-15,17H2,2-6H3/b18-13+/t19-,23-,25+,26+,28+,29+,30-,31-/m0/s1
inchikey: VGCCUPIWJIILLU-QPNANIHJSA-N

2752
type: TopologicalDescriptors
tpsa: 108.377

2752
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 1

2752
type: ConstitutionalDescriptors
logp coefficient: 5.893
lipinski rule of5 failures: 2

2752
type: MolecularDescriptors
molecular weight: 538.6286
monoisotopic mass: 538.25665
molecular volume: 502.174
nrotb: 10
molecular formula: C31H38O8

2753
type: UniqueIdentifiers
nubbe id: 61
iupac name: (1S,3S,5S,6aR,7S,8S,10R,10aR)-1,3-bis(acetyloxy)-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-10-yl (2E)-3-phenylprop-2-enoate
inchi: 1S/C33H40O8/c1-7-20(2)15-16-32(6)21(3)17-28(40-29(37)14-13-24-11-9-8-10-12-24)33-26(18-25(36)19-27(32)33)30(38-22(4)34)41-31(33)39-23(5)35/h7-15,18,21,25,27-28,30-31,36H,1,16-17,19H2,2-6H3/b14-13+,20-15+/t21-,25+,27+,28+,30+,31+,32-,33-/m0/s1
inchikey: YPXOUSATDOVBBH-YEUOXLKWSA-N

2753
type: TopologicalDescriptors
tpsa: 108.377

2753
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 1

2753
type: ConstitutionalDescriptors
logp coefficient: 6.311
lipinski rule of5 failures: 2

2753
type: MolecularDescriptors
molecular weight: 564.6659
monoisotopic mass: 564.27234
molecular volume: 529.591
nrotb: 11
molecular formula: C33H40O8

2535
type: UniqueIdentifiers
nubbe id: 15
iupac name: (1S,3aR,4S,6aR)-1-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan
inchi: 1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3/t15-,16-,21+,22+/m0/s1
inchikey: MFIHSKBTNZNJIK-RZTYQLBFSA-N

2535
type: TopologicalDescriptors
tpsa: 64.638

2535
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 0

2535
type: ConstitutionalDescriptors
logp coefficient: 3.186
lipinski rule of5 failures: 0

2535
type: MolecularDescriptors
molecular weight: 416.4642
monoisotopic mass: 416.1835
molecular volume: 380.381
nrotb: 7
molecular formula: C23H28O7

63953
type: UniqueIdentifiers
nubbe id: 2452
iupac name: 7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
inchi: 1/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2
inchikey: FURUXTVZLHCCNA-UHFFFAOYNA-N

63953
type: TopologicalDescriptors
tpsa: 66.761

63953
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

63953
type: ConstitutionalDescriptors
logp coefficient: 2.2
lipinski rule of5 failures: 0

63953
type: MolecularDescriptors
molecular weight: 256.2534
monoisotopic mass: 256.07355
molecular volume: 222.244
nrotb: 1
molecular formula: C15H12O4

12942
type: UniqueIdentifiers
nubbe id: 1610
iupac name: 4-[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one
inchi: 1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3
inchikey: IGWDEVSBEKYORK-UHFFFAOYSA-N

12942
type: TopologicalDescriptors
tpsa: 52.585

12942
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

12942
type: ConstitutionalDescriptors
logp coefficient: 3.952
lipinski rule of5 failures: 0

12942
type: MolecularDescriptors
molecular weight: 270.28
monoisotopic mass: 270.0892
molecular volume: 240.472
nrotb: 3
molecular formula: C16H14O4

63462
type: UniqueIdentifiers
nubbe id: 2425
iupac name: 6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]isoquinoline
inchi: 1S/C19H19NO3/c1-21-15-6-4-13(5-7-15)10-17-16-12-19(23-3)18(22-2)11-14(16)8-9-20-17/h4-9,11-12H,10H2,1-3H3
inchikey: RVTQRSDLGBOKCF-UHFFFAOYSA-N

63462
type: TopologicalDescriptors
tpsa: 40.594

63462
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

63462
type: ConstitutionalDescriptors
logp coefficient: 3.929
lipinski rule of5 failures: 0

63462
type: MolecularDescriptors
molecular weight: 309.3591
monoisotopic mass: 309.1365
molecular volume: 288.726
nrotb: 5
molecular formula: C19H19NO3

2536
type: UniqueIdentifiers
nubbe id: 16
iupac name: 12-(5-hydroxy-6-methylpyridin-2-yl)dodecan-6-one
inchi: 1S/C18H29NO2/c1-3-4-7-11-17(20)12-9-6-5-8-10-16-13-14-18(21)15(2)19-16/h13-14,21H,3-12H2,1-2H3
inchikey: PNDONWACGNWBOR-UHFFFAOYSA-N

2536
type: TopologicalDescriptors
tpsa: 50.191

2536
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 1

2536
type: ConstitutionalDescriptors
logp coefficient: 4.793
lipinski rule of5 failures: 0

2536
type: MolecularDescriptors
molecular weight: 291.4284
monoisotopic mass: 291.21982
molecular volume: 308.028
nrotb: 11
molecular formula: C18H29NO2

2766
type: UniqueIdentifiers
nubbe id: 69
iupac name: (2R,3R)-2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)butane-1,4-diol
inchi: 1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m0/s1
inchikey: JKCVMTYNARDGET-HOTGVXAUSA-N

2766
type: TopologicalDescriptors
tpsa: 77.392

2766
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 2

2766
type: ConstitutionalDescriptors
logp coefficient: 3.177
lipinski rule of5 failures: 0

2766
type: MolecularDescriptors
molecular weight: 358.3851
monoisotopic mass: 358.14163
molecular volume: 320.209
nrotb: 7
molecular formula: C20H22O6

63940
type: UniqueIdentifiers
nubbe id: 2451
iupac name: 3,7-dihydroxy-2-phenyl-4H-chromen-4-one
inchi: 1S/C15H10O4/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9/h1-8,16,18H
inchikey: UWQJWDYDYIJWKY-UHFFFAOYSA-N

63940
type: TopologicalDescriptors
tpsa: 70.667

63940
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

63940
type: ConstitutionalDescriptors
logp coefficient: 2.943
lipinski rule of5 failures: 0

63940
type: MolecularDescriptors
molecular weight: 254.2375
monoisotopic mass: 254.0579
molecular volume: 216.031
nrotb: 1
molecular formula: C15H10O4

2781
type: UniqueIdentifiers
nubbe id: 82
iupac name: 2,6-dimethoxy-4-[(2R,3S,4S,5S)-5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]phenol
inchi: 1S/C22H26O7/c1-11-12(2)21(14-8-17(26-5)22-18(9-14)27-10-28-22)29-20(11)13-6-15(24-3)19(23)16(7-13)25-4/h6-9,11-12,20-21,23H,10H2,1-5H3/t11-,12-,20+,21-/m0/s1
inchikey: JRKSCKPVDJGMNY-RNOWOOBNSA-N

2781
type: TopologicalDescriptors
tpsa: 75.632

2781
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 1

2781
type: ConstitutionalDescriptors
logp coefficient: 3.847
lipinski rule of5 failures: 0

2781
type: MolecularDescriptors
molecular weight: 402.4376
monoisotopic mass: 402.16785
molecular volume: 362.612
nrotb: 5
molecular formula: C22H26O7

2782
type: UniqueIdentifiers
nubbe id: 83
iupac name: 6-[(2S,3S,4S,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-2H-1,3-benzodioxole
inchi: 1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3/t12-,13-,20+,21-/m0/s1
inchikey: RKSBJQZDPAGEQW-IRTBSJMASA-N

2782
type: TopologicalDescriptors
tpsa: 64.638

2782
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 0

2782
type: ConstitutionalDescriptors
logp coefficient: 4.123
lipinski rule of5 failures: 0

2782
type: MolecularDescriptors
molecular weight: 416.4642
monoisotopic mass: 416.1835
molecular volume: 380.14
nrotb: 6
molecular formula: C23H28O7

3066
type: UniqueIdentifiers
nubbe id: 343
iupac name: 3-(3,4,5-trimethoxyphenyl)propanoic acid
inchi: 1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)
inchikey: ZCYXGVJUZBKJAI-UHFFFAOYSA-N

3066
type: TopologicalDescriptors
tpsa: 65.001

3066
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

3066
type: ConstitutionalDescriptors
logp coefficient: 1.512
lipinski rule of5 failures: 0

3066
type: MolecularDescriptors
molecular weight: 240.2524
monoisotopic mass: 240.09978
molecular volume: 221.286
nrotb: 6
molecular formula: C12H16O5

2784
type: UniqueIdentifiers
nubbe id: 85
iupac name: 4-methoxy-6-[(2S,3S,4S,5R)-5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2H-1,3-benzodioxole
inchi: 1S/C22H24O7/c1-11-12(2)20(14-6-16(24-4)22-18(8-14)26-10-28-22)29-19(11)13-5-15(23-3)21-17(7-13)25-9-27-21/h5-8,11-12,19-20H,9-10H2,1-4H3/t11-,12-,19-,20+/m0/s1
inchikey: ISBKEYQPAWAMRF-HKKFXGGESA-N

2784
type: TopologicalDescriptors
tpsa: 64.638

2784
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 0

2784
type: ConstitutionalDescriptors
logp coefficient: 4.169
lipinski rule of5 failures: 0

2784
type: MolecularDescriptors
molecular weight: 400.4218
monoisotopic mass: 400.1522
molecular volume: 352.978
nrotb: 4
molecular formula: C22H24O7

2785
type: UniqueIdentifiers
nubbe id: 86
iupac name: [(2R,3R,4S,5S)-5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-4-methyl-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol
inchi: 1S/C23H28O8/c1-12-15(10-24)21(14-7-16(25-2)22(28-5)17(8-14)26-3)31-20(12)13-6-18(27-4)23-19(9-13)29-11-30-23/h6-9,12,15,20-21,24H,10-11H2,1-5H3/t12-,15-,20-,21-/m0/s1
inchikey: ICHSGFLKHDCFJL-WAQNEXLBSA-N

2785
type: TopologicalDescriptors
tpsa: 84.866

2785
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 1

2785
type: ConstitutionalDescriptors
logp coefficient: 3.115
lipinski rule of5 failures: 0

2785
type: MolecularDescriptors
molecular weight: 432.4636
monoisotopic mass: 432.1784
molecular volume: 388.399
nrotb: 7
molecular formula: C23H28O8

2747
type: UniqueIdentifiers
nubbe id: 55
iupac name: ethyl 3,4,5-trihydroxybenzoate
inchi: 1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
inchikey: VFPFQHQNJCMNBZ-UHFFFAOYSA-N

2747
type: TopologicalDescriptors
tpsa: 86.989

2747
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 3

2747
type: ConstitutionalDescriptors
logp coefficient: 1.225
lipinski rule of5 failures: 0

2747
type: MolecularDescriptors
molecular weight: 198.1727
monoisotopic mass: 198.05283
molecular volume: 169.428
nrotb: 3
molecular formula: C9H10O5

2789
type: UniqueIdentifiers
nubbe id: 87
iupac name: methyl (2R,4aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylate
inchi: 1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29?,30+/m1/s1
inchikey: JFACETXYABVHFD-YDUKQFKJSA-N

2789
type: TopologicalDescriptors
tpsa: 63.604

2789
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

2789
type: ConstitutionalDescriptors
logp coefficient: 5.674
lipinski rule of5 failures: 1

2789
type: MolecularDescriptors
molecular weight: 464.6362
monoisotopic mass: 464.29266
molecular volume: 455.948
nrotb: 2
molecular formula: C30H40O4

2811
type: UniqueIdentifiers
nubbe id: 105
iupac name: 1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid
inchi: 1S/C13H10N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-6,15H,1H3,(H,16,17)
inchikey: MFEZJNMQTQMDRQ-UHFFFAOYSA-N

2811
type: TopologicalDescriptors
tpsa: 65.982

2811
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

2811
type: ConstitutionalDescriptors
logp coefficient: 2.623
lipinski rule of5 failures: 0

2811
type: MolecularDescriptors
molecular weight: 226.2307
monoisotopic mass: 226.07423
molecular volume: 196.419
nrotb: 1
molecular formula: C13H10N2O2

2852
type: UniqueIdentifiers
nubbe id: 139
iupac name: (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
inchi: 1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1
inchikey: CXQWRCVTCMQVQX-LSDHHAIUSA-N

2852
type: TopologicalDescriptors
tpsa: 127.445

2852
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 5

2852
type: ConstitutionalDescriptors
logp coefficient: 0.712
lipinski rule of5 failures: 0

2852
type: MolecularDescriptors
molecular weight: 304.2516
monoisotopic mass: 304.0583
molecular volume: 246.323
nrotb: 1
molecular formula: C15H12O7

2867
type: UniqueIdentifiers
nubbe id: 148
iupac name: (2S)-2-methyl-8-(3-methylbut-2-en-1-yl)-2-(4-methylpent-3-en-1-yl)-2H-chromene-6-carboxylic acid
inchi: 1S/C22H28O3/c1-15(2)7-6-11-22(5)12-10-18-14-19(21(23)24)13-17(20(18)25-22)9-8-16(3)4/h7-8,10,12-14H,6,9,11H2,1-5H3,(H,23,24)/t22-/m0/s1
inchikey: TXHBNVYFCZMCPB-QFIPXVFZSA-N

2867
type: TopologicalDescriptors
tpsa: 46.533

2867
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 1

2867
type: ConstitutionalDescriptors
logp coefficient: 6.913
lipinski rule of5 failures: 1

2867
type: MolecularDescriptors
molecular weight: 340.4559
monoisotopic mass: 340.20386
molecular volume: 341.152
nrotb: 6
molecular formula: C22H28O3

2832
type: UniqueIdentifiers
nubbe id: 126
iupac name: 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one
inchi: 1S/C16H12O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
inchikey: UWARRXZVZDFPQU-UHFFFAOYSA-N

2832
type: TopologicalDescriptors
tpsa: 100.129

2832
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 3

2832
type: ConstitutionalDescriptors
logp coefficient: 2.511
lipinski rule of5 failures: 0

2832
type: MolecularDescriptors
molecular weight: 300.2629
monoisotopic mass: 300.0634
molecular volume: 249.594
nrotb: 2
molecular formula: C16H12O6

2870
type: UniqueIdentifiers
nubbe id: 151
iupac name: methyl 8-hydroxy-2,2-dimethyl-2H-chromene-6-carboxylate
inchi: 1S/C13H14O4/c1-13(2)5-4-8-6-9(12(15)16-3)7-10(14)11(8)17-13/h4-7,14H,1-3H3
inchikey: AJGXTMLYNUPYFX-UHFFFAOYSA-N

2870
type: TopologicalDescriptors
tpsa: 55.767

2870
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

2870
type: ConstitutionalDescriptors
logp coefficient: 2.79
lipinski rule of5 failures: 0

2870
type: MolecularDescriptors
molecular weight: 234.2479
monoisotopic mass: 234.0892
molecular volume: 211.776
nrotb: 2
molecular formula: C13H14O4

2871
type: UniqueIdentifiers
nubbe id: 152
iupac name: methyl 2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-2H-chromene-6-carboxylate
inchi: 1S/C18H22O3/c1-12(2)6-7-13-10-15(17(19)20-5)11-14-8-9-18(3,4)21-16(13)14/h6,8-11H,7H2,1-5H3
inchikey: RRVJCPRGSRFXLA-UHFFFAOYSA-N

2871
type: TopologicalDescriptors
tpsa: 35.539

2871
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 0

2871
type: ConstitutionalDescriptors
logp coefficient: 5.094
lipinski rule of5 failures: 1

2871
type: MolecularDescriptors
molecular weight: 286.3655
monoisotopic mass: 286.1569
molecular volume: 281.099
nrotb: 4
molecular formula: C18H22O3

63972
type: UniqueIdentifiers
nubbe id: 2453
iupac name: 5-methoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3-methyl-7-(prop-2-en-1-yl)-1-benzofuran-6-ol
inchi: 1S/C21H20O6/c1-5-6-13-18(22)15(23-3)9-14-11(2)19(27-20(13)14)12-7-16(24-4)21-17(8-12)25-10-26-21/h5,7-9,22H,1,6,10H2,2-4H3
inchikey: KNDPYWIHPXGMGY-UHFFFAOYSA-N

63972
type: TopologicalDescriptors
tpsa: 70.304

63972
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

63972
type: ConstitutionalDescriptors
logp coefficient: 4.532
lipinski rule of5 failures: 0

63972
type: MolecularDescriptors
molecular weight: 368.3799
monoisotopic mass: 368.12598
molecular volume: 325.144
nrotb: 5
molecular formula: C21H20O6

2940
type: UniqueIdentifiers
nubbe id: 221
iupac name: 2-(6-hydroxy-4,7-dimethylnaphthalen-1-yl)propane-1,2-diol
inchi: 1/C15H18O3/c1-9-4-5-13(15(3,18)8-16)12-6-10(2)14(17)7-11(9)12/h4-7,16-18H,8H2,1-3H3
inchikey: NUGNBKUCKSHEKS-UHFFFAOYNA-N

2940
type: TopologicalDescriptors
tpsa: 60.684

2940
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 3

2940
type: ConstitutionalDescriptors
logp coefficient: 2.978
lipinski rule of5 failures: 0

2940
type: MolecularDescriptors
molecular weight: 246.3016
monoisotopic mass: 246.1256
molecular volume: 235.077
nrotb: 2
molecular formula: C15H18O3

2887
type: UniqueIdentifiers
nubbe id: 168
iupac name: tert-butyl (2R,3R,6S)-3-hydroxy-2-methyl-6-(13-oxotetradecyl)piperidine-1-carboxylate
inchi: 1S/C25H47NO4/c1-20(27)16-14-12-10-8-6-7-9-11-13-15-17-22-18-19-23(28)21(2)26(22)24(29)30-25(3,4)5/h21-23,28H,6-19H2,1-5H3/t21-,22+,23-/m1/s1
inchikey: PPMSVIPEMZHYRS-XPWALMASSA-N

2887
type: TopologicalDescriptors
tpsa: 66.842

2887
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

2887
type: ConstitutionalDescriptors
logp coefficient: 6.591
lipinski rule of5 failures: 1

2887
type: MolecularDescriptors
molecular weight: 425.645
monoisotopic mass: 425.3505
molecular volume: 454.563
nrotb: 15
molecular formula: C25H47NO4

2888
type: UniqueIdentifiers
nubbe id: 169
iupac name: tert-butyl (2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl carbonate
inchi: 1S/C25H47NO4/c1-20(27)16-14-12-10-8-6-7-9-11-13-15-17-22-18-19-23(21(2)26-22)29-24(28)30-25(3,4)5/h21-23,26H,6-19H2,1-5H3/t21-,22+,23-/m1/s1
inchikey: HGUBSUVMPCCXIF-XPWALMASSA-N

2888
type: TopologicalDescriptors
tpsa: 64.637

2888
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

2888
type: ConstitutionalDescriptors
logp coefficient: 6.963
lipinski rule of5 failures: 1

2888
type: MolecularDescriptors
molecular weight: 425.645
monoisotopic mass: 425.3505
molecular volume: 455.149
nrotb: 17
molecular formula: C25H47NO4

2949
type: UniqueIdentifiers
nubbe id: 230
iupac name: (1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-10-(acetyloxy)-1-(butanoyloxy)-5,9-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-3-yl butanoate
inchi: 1S/C30H44O9/c1-8-11-23(33)37-27-21-15-20(32)16-22-29(7,14-13-17(4)10-3)18(5)25(35)26(36-19(6)31)30(21,22)28(39-27)38-24(34)12-9-2/h10,13,15,18,20,22,25-28,32,35H,3,8-9,11-12,14,16H2,1-2,4-7H3/b17-13-/t18-,20+,22+,25-,26+,27+,28-,29-,30-/m1/s1
inchikey: KGWLIKQXAVVBFW-QCBPRUOOSA-N

2949
type: TopologicalDescriptors
tpsa: 128.605

2949
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 2

2949
type: ConstitutionalDescriptors
logp coefficient: 5.093
lipinski rule of5 failures: 2

2949
type: MolecularDescriptors
molecular weight: 548.665
monoisotopic mass: 548.2985
molecular volume: 522.577
nrotb: 13
molecular formula: C30H44O9

2889
type: UniqueIdentifiers
nubbe id: 170
iupac name: 14-[(2S,5R,6R)-5-[(tert-butyldimethylsilyl)oxy]-6-methylpiperidin-2-yl]tetradecan-2-one
inchi: 1S/C26H53NO2Si/c1-22(28)18-16-14-12-10-8-9-11-13-15-17-19-24-20-21-25(23(2)27-24)29-30(6,7)26(3,4)5/h23-25,27H,8-21H2,1-7H3/t23-,24+,25-/m1/s1
inchikey: UOWPWXFFEDRGOE-DSNGMDLFSA-N

2889
type: TopologicalDescriptors
tpsa: 38.332

2889
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 1

2889
type: ConstitutionalDescriptors
logp coefficient: 8.494
lipinski rule of5 failures: 1

2889
type: MolecularDescriptors
molecular weight: 439.79
monoisotopic mass: 439.38455
molecular volume: 489.851
nrotb: 16
molecular formula: C26H53NO2Si

2891
type: UniqueIdentifiers
nubbe id: 172
iupac name: (2R,3R,6S)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl tert-butyl carbonate
inchi: 1S/C32H51NO5/c1-25(34)19-15-12-10-8-6-7-9-11-13-18-22-28-23-24-29(37-31(36)38-32(3,4)5)26(2)33(28)30(35)27-20-16-14-17-21-27/h14,16-17,20-21,26,28-29H,6-13,15,18-19,22-24H2,1-5H3/t26-,28+,29-/m1/s1
inchikey: IMVZSUXDXLTMEX-XNFLFYSQSA-N

2891
type: TopologicalDescriptors
tpsa: 72.919

2891
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 0

2891
type: ConstitutionalDescriptors
logp coefficient: 7.769
lipinski rule of5 failures: 2

2891
type: MolecularDescriptors
molecular weight: 529.751
monoisotopic mass: 529.3767
molecular volume: 545.922
nrotb: 18
molecular formula: C32H51NO5

2892
type: UniqueIdentifiers
nubbe id: 173
iupac name: (2R,3R,6S)-6-[(13E)-13-(hydroxyimino)tetradecyl]-2-methylpiperidin-3-ol
inchi: 1S/C20H40N2O2/c1-17(22-24)13-11-9-7-5-3-4-6-8-10-12-14-19-15-16-20(23)18(2)21-19/h18-21,23-24H,3-16H2,1-2H3/b22-17+/t18-,19+,20-/m1/s1
inchikey: HHEMYPOKGNDJRD-FKLTYTASSA-N

2892
type: TopologicalDescriptors
tpsa: 64.847

2892
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 3

2892
type: ConstitutionalDescriptors
logp coefficient: 5.761
lipinski rule of5 failures: 1

2892
type: MolecularDescriptors
molecular weight: 340.5438
monoisotopic mass: 340.309
molecular volume: 372.322
nrotb: 13
molecular formula: C20H40N2O2

3067
type: UniqueIdentifiers
nubbe id: 344
iupac name: methyl 2-methoxy-5-(3-methylbut-2-enoyl)benzoate
inchi: 1S/C14H16O4/c1-9(2)7-12(15)10-5-6-13(17-3)11(8-10)14(16)18-4/h5-8H,1-4H3
inchikey: PHPCTTJFNKISSP-UHFFFAOYSA-N

3067
type: TopologicalDescriptors
tpsa: 52.61

3067
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

3067
type: ConstitutionalDescriptors
logp coefficient: 3.373
lipinski rule of5 failures: 0

3067
type: MolecularDescriptors
molecular weight: 248.2744
monoisotopic mass: 248.10486
molecular volume: 233.641
nrotb: 5
molecular formula: C14H16O4

2893
type: UniqueIdentifiers
nubbe id: 174
iupac name: tert-butyl (2R,3R,6S)-1-methanesulfonyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl carbonate
inchi: 1S/C26H49NO6S/c1-21(28)17-15-13-11-9-7-8-10-12-14-16-18-23-19-20-24(22(2)27(23)34(6,30)31)32-25(29)33-26(3,4)5/h22-24H,7-20H2,1-6H3/t22-,23+,24-/m1/s1
inchikey: FASQFNSKPNNVSC-TZRRMPRUSA-N

2893
type: TopologicalDescriptors
tpsa: 89.99

2893
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 0

2893
type: ConstitutionalDescriptors
logp coefficient: 6.582
lipinski rule of5 failures: 2

2893
type: MolecularDescriptors
molecular weight: 503.735
monoisotopic mass: 503.32806
molecular volume: 503.523
nrotb: 18
molecular formula: C26H49NO6S

2894
type: UniqueIdentifiers
nubbe id: 175
iupac name: (2R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-one
inchi: 1S/C20H37NO2/c1-17(22)13-11-9-7-5-3-4-6-8-10-12-14-19-15-16-20(23)18(2)21-19/h18-19,21H,3-16H2,1-2H3/t18-,19+/m1/s1
inchikey: VQHQDAAWFVGOFT-MOPGFXCFSA-N

2894
type: TopologicalDescriptors
tpsa: 46.169

2894
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 1

2894
type: ConstitutionalDescriptors
logp coefficient: 5.126
lipinski rule of5 failures: 1

2894
type: MolecularDescriptors
molecular weight: 323.5133
monoisotopic mass: 323.28244
molecular volume: 354.165
nrotb: 13
molecular formula: C20H37NO2

2895
type: UniqueIdentifiers
nubbe id: 176
iupac name: (2R,3S,6S)-6-(13-hydroxytetradecyl)-2-methylpiperidin-3-ol
inchi: 1S/C20H41NO2/c1-17(22)13-11-9-7-5-3-4-6-8-10-12-14-19-15-16-20(23)18(2)21-19/h17-23H,3-16H2,1-2H3/t17?,18-,19+,20+/m1/s1
inchikey: POUWXWGBWYDTMW-HNNZKPGWSA-N

2895
type: TopologicalDescriptors
tpsa: 52.483

2895
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 3

2895
type: ConstitutionalDescriptors
logp coefficient: 5.497
lipinski rule of5 failures: 1

2895
type: MolecularDescriptors
molecular weight: 327.545
monoisotopic mass: 327.31372
molecular volume: 365.889
nrotb: 13
molecular formula: C20H41NO2

63432
type: UniqueIdentifiers
nubbe id: 2422
iupac name: (9S)-4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaene
inchi: 1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/t15-/m0/s1
inchikey: RUZIUYOSRDWYQF-HNNXBMFYSA-N

63432
type: TopologicalDescriptors
tpsa: 40.174

63432
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 0

63432
type: ConstitutionalDescriptors
logp coefficient: 3.075
lipinski rule of5 failures: 0

63432
type: MolecularDescriptors
molecular weight: 355.4275
monoisotopic mass: 355.17834
molecular volume: 332.529
nrotb: 4
molecular formula: C21H25NO4

2904
type: UniqueIdentifiers
nubbe id: 185
iupac name: 17-(2H-1,3-benzodioxol-5-yl)heptadecanoic acid
inchi: 1S/C24H38O4/c25-24(26)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-21-17-18-22-23(19-21)28-20-27-22/h17-19H,1-16,20H2,(H,25,26)
inchikey: FHATWZWQYFABGM-UHFFFAOYSA-N

2904
type: TopologicalDescriptors
tpsa: 55.767

2904
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

2904
type: ConstitutionalDescriptors
logp coefficient: 8.475
lipinski rule of5 failures: 1

2904
type: MolecularDescriptors
molecular weight: 390.5561
monoisotopic mass: 390.277
molecular volume: 403.803
nrotb: 17
molecular formula: C24H38O4

2906
type: UniqueIdentifiers
nubbe id: 187
iupac name: 21-(2H-1,3-benzodioxol-5-yl)henicosanoic acid
inchi: 1S/C28H46O4/c29-28(30)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-25-21-22-26-27(23-25)32-24-31-26/h21-23H,1-20,24H2,(H,29,30)
inchikey: KLBSBBUHUGIULX-UHFFFAOYSA-N

2906
type: TopologicalDescriptors
tpsa: 55.767

2906
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

2906
type: ConstitutionalDescriptors
logp coefficient: 9.289
lipinski rule of5 failures: 1

2906
type: MolecularDescriptors
molecular weight: 446.6624
monoisotopic mass: 446.3396
molecular volume: 471.01
nrotb: 21
molecular formula: C28H46O4

2771
type: UniqueIdentifiers
nubbe id: 72
iupac name: (3S,4aR,6aR,8aR,12aR,12bS,14aR,14bR)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl acetate
inchi: 1S/C32H52O2/c1-21(33)34-26-13-17-30(7)22(28(26,4)5)11-15-31(8)23-10-14-29(6)19-18-27(2,3)20-25(29)32(23,9)16-12-24(30)31/h10,22,24-26H,11-20H2,1-9H3/t22-,24+,25+,26-,29-,30-,31-,32+/m0/s1
inchikey: YWJGYBXHXATAQY-BOTWUFHUSA-N

2771
type: TopologicalDescriptors
tpsa: 26.305

2771
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 0

2771
type: ConstitutionalDescriptors
logp coefficient: 8.547
lipinski rule of5 failures: 1

2771
type: MolecularDescriptors
molecular weight: 468.7541
monoisotopic mass: 468.39673
molecular volume: 497.21
nrotb: 2
molecular formula: C32H52O2

63442
type: UniqueIdentifiers
nubbe id: 2423
iupac name: tetracosyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
inchikey: VUUWEVURXOCTGG-BYCLXTJYSA-N

63442
type: TopologicalDescriptors
tpsa: 55.767

63442
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

63442
type: ConstitutionalDescriptors
logp coefficient: 9.857
lipinski rule of5 failures: 2

63442
type: MolecularDescriptors
molecular weight: 530.8219
monoisotopic mass: 530.43353
molecular volume: 575.994
nrotb: 27
molecular formula: C34H58O4

2937
type: UniqueIdentifiers
nubbe id: 218
iupac name: (1R,2R,4S)-4-[(2S)-1-hydroxypropan-2-yl]-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diol
inchi: 1S/C15H22O3/c1-8-4-13-11(9(2)7-16)5-15(18)10(3)12(13)6-14(8)17/h4,6,9-11,15-18H,5,7H2,1-3H3/t9-,10-,11+,15-/m1/s1
inchikey: MGBUZVXHLLSUJN-YYHMBLRTSA-N

2937
type: TopologicalDescriptors
tpsa: 60.684

2937
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 3

2937
type: ConstitutionalDescriptors
logp coefficient: 2.306
lipinski rule of5 failures: 0

2937
type: MolecularDescriptors
molecular weight: 250.3334
monoisotopic mass: 250.15689
molecular volume: 247.853
nrotb: 2
molecular formula: C15H22O3

2783
type: UniqueIdentifiers
nubbe id: 84
iupac name: 4-[(2S,3S,4S,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenol
inchi: 1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3/t12-,13-,21-,22+/m0/s1
inchikey: BJMZZPKIBSAQBA-TXMYPURDSA-N

2783
type: TopologicalDescriptors
tpsa: 75.632

2783
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 1

2783
type: ConstitutionalDescriptors
logp coefficient: 3.801
lipinski rule of5 failures: 0

2783
type: MolecularDescriptors
molecular weight: 418.4801
monoisotopic mass: 418.19916
molecular volume: 389.774
nrotb: 7
molecular formula: C23H30O7

64006
type: UniqueIdentifiers
nubbe id: 2455
iupac name: [(2S,3R,4R)-2-[4-(acetyloxy)-3-methoxyphenyl]-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}oxolan-3-yl]methyl acetate
inchi: 1S/C26H30O9/c1-15(27)32-14-21-20(10-18-6-8-22(34-16(2)28)24(11-18)30-4)13-33-26(21)19-7-9-23(35-17(3)29)25(12-19)31-5/h6-9,11-12,20-21,26H,10,13-14H2,1-5H3/t20-,21-,26+/m0/s1
inchikey: NOMOBMZKLQAXFS-ISJBWFOZSA-N

64006
type: TopologicalDescriptors
tpsa: 106.617

64006
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 0

64006
type: ConstitutionalDescriptors
logp coefficient: 2.64
lipinski rule of5 failures: 0

64006
type: MolecularDescriptors
molecular weight: 486.511
monoisotopic mass: 486.189
molecular volume: 439.163
nrotb: 12
molecular formula: C26H30O9

34598
type: UniqueIdentifiers
nubbe id: 2396
iupac name: 1,3-dimethoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(3-methylbut-2-en-1-yl)benzene
inchi: 1S/C22H26O3/c1-16(2)6-13-20-21(24-4)14-18(15-22(20)25-5)8-7-17-9-11-19(23-3)12-10-17/h6-12,14-15H,13H2,1-5H3/b8-7+
inchikey: FDLKGACURJDMFZ-BQYQJAHWSA-N

34598
type: TopologicalDescriptors
tpsa: 27.702

34598
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 0

34598
type: ConstitutionalDescriptors
logp coefficient: 6.377
lipinski rule of5 failures: 1

34598
type: MolecularDescriptors
molecular weight: 338.44
monoisotopic mass: 338.1882
molecular volume: 336.847
nrotb: 7
molecular formula: C22H26O3

2774
type: UniqueIdentifiers
nubbe id: 75
inchi: 1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-23H,9-18H2,1-8H3/t20-,22+,23-,27-,28+,29-,30-/m1/s1
inchikey: NQIUPAJMEMKVPU-YZGSOOAFSA-N

2774
type: TopologicalDescriptors
tpsa: 17.071

2774
type: ElectronicDescriptors
h bond acceptor count: 1
h bond donor count: 0

2774
type: ConstitutionalDescriptors
logp coefficient: 7.838
lipinski rule of5 failures: 1

2774
type: MolecularDescriptors
molecular weight: 424.7015
monoisotopic mass: 424.3705
molecular volume: 454.837
nrotb: 0
molecular formula: C30H48O

2868
type: UniqueIdentifiers
nubbe id: 149
iupac name: 2,2-dimethyl-2H-chromene-6-carboxylic acid
inchi: 1S/C12H12O3/c1-12(2)6-5-8-7-9(11(13)14)3-4-10(8)15-12/h3-7H,1-2H3,(H,13,14)
inchikey: AXICIBPYBONRSP-UHFFFAOYSA-N

2868
type: TopologicalDescriptors
tpsa: 46.533

2868
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 1

2868
type: ConstitutionalDescriptors
logp coefficient: 3.051
lipinski rule of5 failures: 0

2868
type: MolecularDescriptors
molecular weight: 204.2219
monoisotopic mass: 204.07864
molecular volume: 186.23
nrotb: 1
molecular formula: C12H12O3

2869
type: UniqueIdentifiers
nubbe id: 150
iupac name: methyl 2,2-dimethyl-2H-chromene-6-carboxylate
inchi: 1S/C13H14O3/c1-13(2)7-6-9-8-10(12(14)15-3)4-5-11(9)16-13/h4-8H,1-3H3
inchikey: BVQOOKUOYKXECX-UHFFFAOYSA-N

2869
type: TopologicalDescriptors
tpsa: 35.539

2869
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 0

2869
type: ConstitutionalDescriptors
logp coefficient: 3.311
lipinski rule of5 failures: 0

2869
type: MolecularDescriptors
molecular weight: 218.2485
monoisotopic mass: 218.0943
molecular volume: 203.758
nrotb: 2
molecular formula: C13H14O3

2890
type: UniqueIdentifiers
nubbe id: 171
iupac name: (2R,3R,6S)-6-(13-hydroxytetradecyl)-2-methylpiperidin-3-ol
inchi: 1S/C20H41NO2/c1-17(22)13-11-9-7-5-3-4-6-8-10-12-14-19-15-16-20(23)18(2)21-19/h17-23H,3-16H2,1-2H3/t17?,18-,19+,20-/m1/s1
inchikey: POUWXWGBWYDTMW-RAFMOHDBSA-N

2890
type: TopologicalDescriptors
tpsa: 52.483

2890
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 3

2890
type: ConstitutionalDescriptors
logp coefficient: 5.497
lipinski rule of5 failures: 1

2890
type: MolecularDescriptors
molecular weight: 327.545
monoisotopic mass: 327.31372
molecular volume: 365.889
nrotb: 13
molecular formula: C20H41NO2

3077
type: UniqueIdentifiers
nubbe id: 352
iupac name: methyl 4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoate
inchi: 1S/C13H16O3/c1-9(2)4-5-10-8-11(13(15)16-3)6-7-12(10)14/h4,6-8,14H,5H2,1-3H3
inchikey: VTTIBUAIXVAPKR-UHFFFAOYSA-N

3077
type: TopologicalDescriptors
tpsa: 46.533

3077
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 1

3077
type: ConstitutionalDescriptors
logp coefficient: 3.88
lipinski rule of5 failures: 0

3077
type: MolecularDescriptors
molecular weight: 220.2643
monoisotopic mass: 220.10994
molecular volume: 213.931
nrotb: 4
molecular formula: C13H16O3

34602
type: UniqueIdentifiers
nubbe id: 2397
iupac name: (2E)-1-{2-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3-phenylprop-2-en-1-one
inchi: 1S/C20H20O3/c1-15(2)12-13-23-17-9-10-18(20(22)14-17)19(21)11-8-16-6-4-3-5-7-16/h3-12,14,22H,13H2,1-2H3/b11-8+
inchikey: DGUGLZYULGVSIZ-DHZHZOJOSA-N

34602
type: TopologicalDescriptors
tpsa: 46.533

34602
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 1

34602
type: ConstitutionalDescriptors
logp coefficient: 5.46
lipinski rule of5 failures: 1

34602
type: MolecularDescriptors
molecular weight: 308.371
monoisotopic mass: 308.14124
molecular volume: 296.196
nrotb: 6
molecular formula: C20H20O3

2920
type: UniqueIdentifiers
nubbe id: 201
iupac name: (4aR,7S,8R,8aS)-8-(5-hydroxy-3-methylpentyl)-4,4a,7,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one
inchi: 1S/C20H34O2/c1-14(8-11-21)6-9-19(4)15(2)7-10-20(5)16(3)12-17(22)13-18(19)20/h12,14-15,18,21H,6-11,13H2,1-5H3/t14?,15-,18-,19+,20-/m0/s1
inchikey: YQBWIXCLEMHBEA-XSCJZGSRSA-N

2920
type: TopologicalDescriptors
tpsa: 37.299

2920
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 1

2920
type: ConstitutionalDescriptors
logp coefficient: 4.355
lipinski rule of5 failures: 0

2920
type: MolecularDescriptors
molecular weight: 306.4828
monoisotopic mass: 306.2559
molecular volume: 329.277
nrotb: 5
molecular formula: C20H34O2

2922
type: UniqueIdentifiers
nubbe id: 203
iupac name: (1S,3R,5R,6aS,7S,8S,9R,10aS)-1,3-bis(acetyloxy)-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-9-yl butanoate
inchi: 1S/C29H42O8/c1-9-11-25(32)36-23-16-29-22(26(34-19(5)30)37-27(29)35-20(6)31)14-21(33-8)15-24(29)28(7,18(23)4)13-12-17(3)10-2/h10,12,14,18,21,23-24,26-27H,2,9,11,13,15-16H2,1,3-8H3/b17-12-/t18-,21+,23-,24+,26+,27-,28-,29-/m1/s1
inchikey: LIVDKPZTNKXCNI-FLXUIUAPSA-N

2922
type: TopologicalDescriptors
tpsa: 97.383

2922
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 0

2922
type: ConstitutionalDescriptors
logp coefficient: 5.705
lipinski rule of5 failures: 2

2922
type: MolecularDescriptors
molecular weight: 518.639
monoisotopic mass: 518.28796
molecular volume: 498.458
nrotb: 12
molecular formula: C29H42O8

2934
type: UniqueIdentifiers
nubbe id: 215
iupac name: 1-{3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14(19),15,17-hexaen-11-yl}ethan-1-one
inchi: 1/C19H17NO3/c1-11(21)20-7-6-13-9-16-19(23-10-22-16)18-14-5-3-2-4-12(14)8-15(20)17(13)18/h2-5,9,15H,6-8,10H2,1H3
inchikey: XVIHBNVDAPQBRH-UHFFFAOYNA-N

2934
type: TopologicalDescriptors
tpsa: 38.777

2934
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

2934
type: ConstitutionalDescriptors
logp coefficient: 2.86
lipinski rule of5 failures: 0

2934
type: MolecularDescriptors
molecular weight: 307.3432
monoisotopic mass: 307.12085
molecular volume: 273.259
nrotb: 0
molecular formula: C19H17NO3

2935
type: UniqueIdentifiers
nubbe id: 216
iupac name: 3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one
inchi: 1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2
inchikey: MUMCCPUVOAUBAN-UHFFFAOYSA-N

2935
type: TopologicalDescriptors
tpsa: 48.431

2935
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

2935
type: ConstitutionalDescriptors
logp coefficient: 3.302
lipinski rule of5 failures: 0

2935
type: MolecularDescriptors
molecular weight: 275.2583
monoisotopic mass: 275.05826
molecular volume: 227.359
nrotb: 0
molecular formula: C17H9NO3

2914
type: UniqueIdentifiers
nubbe id: 195
iupac name: 3,4-dihydroxybenzoic acid
inchi: 1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
inchikey: YQUVCSBJEUQKSH-UHFFFAOYSA-N

2914
type: TopologicalDescriptors
tpsa: 77.755

2914
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 3

2914
type: ConstitutionalDescriptors
logp coefficient: 0.88
lipinski rule of5 failures: 0

2914
type: MolecularDescriptors
molecular weight: 154.1201
monoisotopic mass: 154.02661
molecular volume: 127.08
nrotb: 1
molecular formula: C7H6O4

2938
type: UniqueIdentifiers
nubbe id: 219
iupac name: (5S,8S)-5-[(2R)-1-hydroxypropan-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
inchi: 1S/C15H22O2/c1-9-4-5-12(11(3)8-16)14-6-10(2)15(17)7-13(9)14/h6-7,9,11-12,16-17H,4-5,8H2,1-3H3/t9-,11-,12-/m0/s1
inchikey: JZRBLGYAAXGCNI-DLOVCJGASA-N

2938
type: TopologicalDescriptors
tpsa: 40.456

2938
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 2

2938
type: ConstitutionalDescriptors
logp coefficient: 3.221
lipinski rule of5 failures: 0

2938
type: MolecularDescriptors
molecular weight: 234.334
monoisotopic mass: 234.16199
molecular volume: 239.809
nrotb: 2
molecular formula: C15H22O2

34606
type: UniqueIdentifiers
nubbe id: 2398
iupac name: (2E)-1-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-phenylprop-2-en-1-one
inchi: 1S/C20H20O3/c1-14(2)8-10-16-19(22)13-11-17(20(16)23)18(21)12-9-15-6-4-3-5-7-15/h3-9,11-13,22-23H,10H2,1-2H3/b12-9+
inchikey: CHWWSUSAPRACBZ-FMIVXFBMSA-N

34606
type: TopologicalDescriptors
tpsa: 57.527

34606
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 2

34606
type: ConstitutionalDescriptors
logp coefficient: 5.292
lipinski rule of5 failures: 1

34606
type: MolecularDescriptors
molecular weight: 308.371
monoisotopic mass: 308.14124
molecular volume: 295.229
nrotb: 5
molecular formula: C20H20O3

34610
type: UniqueIdentifiers
nubbe id: 2399
iupac name: (2S)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
inchi: 1S/C20H20O4/c1-12(2)8-9-14-15(21)10-18-19(20(14)23)16(22)11-17(24-18)13-6-4-3-5-7-13/h3-8,10,17,21,23H,9,11H2,1-2H3/t17-/m0/s1
inchikey: UOWOIGNEFLTNAW-KRWDZBQOSA-N

34610
type: TopologicalDescriptors
tpsa: 66.761

34610
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

34610
type: ConstitutionalDescriptors
logp coefficient: 4.639
lipinski rule of5 failures: 0

34610
type: MolecularDescriptors
molecular weight: 324.3704
monoisotopic mass: 324.13617
molecular volume: 299.584
nrotb: 3
molecular formula: C20H20O4

2939
type: UniqueIdentifiers
nubbe id: 220
iupac name: 5-(1-hydroxypropan-2-yl)-3,8-dimethylnaphthalen-2-ol
inchi: 1/C15H18O2/c1-9-4-5-12(11(3)8-16)14-6-10(2)15(17)7-13(9)14/h4-7,11,16-17H,8H2,1-3H3
inchikey: YLPOBZYUCWVVCB-UHFFFAOYNA-N

2939
type: TopologicalDescriptors
tpsa: 40.456

2939
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 2

2939
type: ConstitutionalDescriptors
logp coefficient: 3.711
lipinski rule of5 failures: 0

2939
type: MolecularDescriptors
molecular weight: 230.3022
monoisotopic mass: 230.13068
molecular volume: 227.383
nrotb: 2
molecular formula: C15H18O2

2941
type: UniqueIdentifiers
nubbe id: 222
iupac name: (1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-bis(acetyloxy)-10-hydroxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-9-yl butanoate
inchi: 1S/C29H42O9/c1-9-11-23(32)37-24-17(4)28(7,13-12-16(3)10-2)22-15-20(34-8)14-21-26(35-18(5)30)38-27(36-19(6)31)29(21,22)25(24)33/h10,12,14,17,20,22,24-27,33H,2,9,11,13,15H2,1,3-8H3/b16-12-/t17-,20+,22+,24-,25+,26+,27-,28-,29-/m1/s1
inchikey: UOIYIHSDINFKRJ-RVLVUDRFSA-N

2941
type: TopologicalDescriptors
tpsa: 117.611

2941
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 1

2941
type: ConstitutionalDescriptors
logp coefficient: 4.79
lipinski rule of5 failures: 1

2941
type: MolecularDescriptors
molecular weight: 534.6384
monoisotopic mass: 534.2829
molecular volume: 506.501
nrotb: 12
molecular formula: C29H42O9

2942
type: UniqueIdentifiers
nubbe id: 223
iupac name: (1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-tris(acetyloxy)-5-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-9-yl decanoate
inchi: 1S/C36H54O10/c1-9-11-12-13-14-15-16-17-30(41)45-31-23(4)35(8,19-18-22(3)10-2)29-21-27(40)20-28-33(43-25(6)38)46-34(44-26(7)39)36(28,29)32(31)42-24(5)37/h10,18,20,23,27,29,31-34,40H,2,9,11-17,19,21H2,1,3-8H3/b22-18-/t23-,27+,29+,31-,32+,33+,34-,35-,36-/m1/s1
inchikey: CNNXOEYBWDNYRL-NPEXCWITSA-N

2942
type: TopologicalDescriptors
tpsa: 134.682

2942
type: ElectronicDescriptors
h bond acceptor count: 10
h bond donor count: 1

2942
type: ConstitutionalDescriptors
logp coefficient: 7.909
lipinski rule of5 failures: 2

2942
type: MolecularDescriptors
molecular weight: 646.808
monoisotopic mass: 646.3717
molecular volume: 626.296
nrotb: 19
molecular formula: C36H54O10

2943
type: UniqueIdentifiers
nubbe id: 224
iupac name: (1S,3S,5R,6aS,7S,8S,9R,10R,10aS)-1-(acetyloxy)-3-ethoxy-5,10-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-9-yl decanoate
inchi: 1S/C34H54O8/c1-8-11-12-13-14-15-16-17-28(37)41-29-23(5)33(7,19-18-22(4)9-2)27-21-25(36)20-26-31(39-10-3)42-32(40-24(6)35)34(26,27)30(29)38/h9,18,20,23,25,27,29-32,36,38H,2,8,10-17,19,21H2,1,3-7H3/b22-18-/t23-,25+,27+,29-,30+,31+,32-,33-,34-/m1/s1
inchikey: GKLSGDUPRKXVGF-UOSQSQJASA-N

2943
type: TopologicalDescriptors
tpsa: 111.534

2943
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 2

2943
type: ConstitutionalDescriptors
logp coefficient: 7.493
lipinski rule of5 failures: 2

2943
type: MolecularDescriptors
molecular weight: 590.7878
monoisotopic mass: 590.3819
molecular volume: 587.603
nrotb: 17
molecular formula: C34H54O8

2944
type: UniqueIdentifiers
nubbe id: 225
iupac name: (1S,3S,5R,6aS,7S,8S,9R,10R,10aS)-1-(acetyloxy)-3-ethoxy-5,10-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-9-yl butanoate
inchi: 1S/C28H42O8/c1-8-11-22(31)35-23-17(5)27(7,13-12-16(4)9-2)21-15-19(30)14-20-25(33-10-3)36-26(34-18(6)29)28(20,21)24(23)32/h9,12,14,17,19,21,23-26,30,32H,2,8,10-11,13,15H2,1,3-7H3/b16-12-/t17-,19+,21+,23-,24+,25+,26-,27-,28-/m1/s1
inchikey: CCCYGLFSKFPJID-PZRZUAEBSA-N

2944
type: TopologicalDescriptors
tpsa: 111.534

2944
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 2

2944
type: ConstitutionalDescriptors
logp coefficient: 4.462
lipinski rule of5 failures: 1

2944
type: MolecularDescriptors
molecular weight: 506.6283
monoisotopic mass: 506.28796
molecular volume: 486.792
nrotb: 11
molecular formula: C28H42O8

64016
type: UniqueIdentifiers
nubbe id: 2456
iupac name: [(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol
inchi: 1S/C22H28O6/c1-24-18-7-5-14(10-20(18)26-3)9-16-13-28-22(17(16)12-23)15-6-8-19(25-2)21(11-15)27-4/h5-8,10-11,16-17,22-23H,9,12-13H2,1-4H3/t16-,17-,22+/m0/s1
inchikey: AYWPHVUFQNWITL-PNLZDCPESA-N

64016
type: TopologicalDescriptors
tpsa: 66.398

64016
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

64016
type: ConstitutionalDescriptors
logp coefficient: 2.946
lipinski rule of5 failures: 0

64016
type: MolecularDescriptors
molecular weight: 388.4541
monoisotopic mass: 388.1886
molecular volume: 364.684
nrotb: 8
molecular formula: C22H28O6

2946
type: UniqueIdentifiers
nubbe id: 227
iupac name: (1S,3R,5R,6aS,7S,8S,9S,10aS)-3-(acetyloxy)-9-(butanoyloxy)-5-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-1-yl butanoate
inchi: 1S/C30H44O8/c1-8-11-25(33)36-23-17-30-22(27(35-20(6)31)38-28(30)37-26(34)12-9-2)15-21(32)16-24(30)29(7,19(23)5)14-13-18(4)10-3/h10,13,15,19,21,23-24,27-28,32H,3,8-9,11-12,14,16-17H2,1-2,4-7H3/b18-13-/t19-,21+,23+,24+,27+,28-,29-,30-/m1/s1
inchikey: OUDNKZRJDTVGFR-HUJKCTRQSA-N

2946
type: TopologicalDescriptors
tpsa: 108.377

2946
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 1

2946
type: ConstitutionalDescriptors
logp coefficient: 6.009
lipinski rule of5 failures: 2

2946
type: MolecularDescriptors
molecular weight: 532.6656
monoisotopic mass: 532.3036
molecular volume: 514.533
nrotb: 13
molecular formula: C30H44O8

2947
type: UniqueIdentifiers
nubbe id: 228
iupac name: (1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-(acetyloxy)-9-(butanoyloxy)-10-hydroxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-3-yl butanoate
inchi: 1S/C31H46O9/c1-9-12-24(33)38-26-19(5)30(7,15-14-18(4)11-3)23-17-21(36-8)16-22-28(39-25(34)13-10-2)40-29(37-20(6)32)31(22,23)27(26)35/h11,14,16,19,21,23,26-29,35H,3,9-10,12-13,15,17H2,1-2,4-8H3/b18-14-/t19-,21+,23+,26-,27+,28+,29-,30-,31-/m1/s1
inchikey: SBQNYWSGQZHIRT-OKFYIUJRSA-N

2947
type: TopologicalDescriptors
tpsa: 117.611

2947
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 1

2947
type: ConstitutionalDescriptors
logp coefficient: 5.71
lipinski rule of5 failures: 2

2947
type: MolecularDescriptors
molecular weight: 562.6915
monoisotopic mass: 562.3142
molecular volume: 540.105
nrotb: 14
molecular formula: C31H46O9

2948
type: UniqueIdentifiers
nubbe id: 229
iupac name: (1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,5-tris(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-9-yl butanoate
inchi: 1S/C30H42O10/c1-9-11-24(34)39-25-17(4)29(8,13-12-16(3)10-2)23-15-21(36-18(5)31)14-22-27(37-19(6)32)40-28(38-20(7)33)30(22,23)26(25)35/h10,12,14,17,21,23,25-28,35H,2,9,11,13,15H2,1,3-8H3/b16-12-/t17-,21+,23+,25-,26+,27+,28-,29-,30-/m1/s1
inchikey: AHLOBMCYQWEIMH-XCQGBTKVSA-N

2948
type: TopologicalDescriptors
tpsa: 134.682

2948
type: ElectronicDescriptors
h bond acceptor count: 10
h bond donor count: 1

2948
type: ConstitutionalDescriptors
logp coefficient: 4.878
lipinski rule of5 failures: 1

2948
type: MolecularDescriptors
molecular weight: 562.6485
monoisotopic mass: 562.2778
molecular volume: 525.485
nrotb: 13
molecular formula: C30H42O10

4364
type: UniqueIdentifiers
nubbe id: 727
iupac name: (2E)-1-(4-aminophenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
inchi: 1S/C15H13NO2/c16-13-6-4-12(5-7-13)15(18)10-3-11-1-8-14(17)9-2-11/h1-10,17H,16H2/b10-3+
inchikey: GJKSOGFGWQZGRL-XCVCLJGOSA-N

4364
type: TopologicalDescriptors
tpsa: 63.322

4364
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 3

4364
type: ConstitutionalDescriptors
logp coefficient: 2.408
lipinski rule of5 failures: 0

4364
type: MolecularDescriptors
molecular weight: 239.2692
monoisotopic mass: 239.09464
molecular volume: 221.159
nrotb: 3
molecular formula: C15H13NO2

2950
type: UniqueIdentifiers
nubbe id: 231
iupac name: (1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-3,10-bis(acetyloxy)-9-(butanoyloxy)-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-1-yl butanoate
inchi: 1S/C33H48O10/c1-10-13-26(36)41-28-20(5)32(8,16-15-19(4)12-3)25-18-23(38-9)17-24-30(40-22(7)35)43-31(42-27(37)14-11-2)33(24,25)29(28)39-21(6)34/h12,15,17,20,23,25,28-31H,3,10-11,13-14,16,18H2,1-2,4-9H3/b19-15-/t20-,23+,25+,28-,29+,30+,31-,32-,33-/m1/s1
inchikey: JSVHPHSBAOVKNB-QWNSEVKLSA-N

2950
type: TopologicalDescriptors
tpsa: 123.688

2950
type: ElectronicDescriptors
h bond acceptor count: 10
h bond donor count: 0

2950
type: ConstitutionalDescriptors
logp coefficient: 6.414
lipinski rule of5 failures: 2

2950
type: MolecularDescriptors
molecular weight: 604.7282
monoisotopic mass: 604.32477
molecular volume: 576.616
nrotb: 16
molecular formula: C33H48O10

64026
type: UniqueIdentifiers
nubbe id: 2457
iupac name: 4-[(1S,2R,3R)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol
inchi: 1S/C21H26O6/c1-25-18-7-12(4-5-17(18)24)21-15-9-20(27-3)19(26-2)8-13(15)6-14(10-22)16(21)11-23/h4-5,7-9,14,16,21-24H,6,10-11H2,1-3H3/t14-,16-,21-/m0/s1
inchikey: PDWZFAROGANMAJ-HTZUNMPGSA-N

64026
type: TopologicalDescriptors
tpsa: 88.386

64026
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 3

64026
type: ConstitutionalDescriptors
logp coefficient: 1.933
lipinski rule of5 failures: 0

64026
type: MolecularDescriptors
molecular weight: 374.4275
monoisotopic mass: 374.17294
molecular volume: 346.189
nrotb: 6
molecular formula: C21H26O6

4216
type: UniqueIdentifiers
nubbe id: 657
iupac name: 4-ethyl-4-hydroxycyclohexan-1-one
inchi: 1S/C8H14O2/c1-2-8(10)5-3-7(9)4-6-8/h10H,2-6H2,1H3
inchikey: DTEDYTYLWQAGIX-UHFFFAOYSA-N

4216
type: TopologicalDescriptors
tpsa: 37.299

4216
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 1

4216
type: ConstitutionalDescriptors
logp coefficient: 0.73
lipinski rule of5 failures: 0

4216
type: MolecularDescriptors
molecular weight: 142.1956
monoisotopic mass: 142.09938
molecular volume: 145.868
nrotb: 1
molecular formula: C8H14O2

2951
type: UniqueIdentifiers
nubbe id: 232
iupac name: (1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,9,10-tris(acetyloxy)-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-3-yl acetate
inchi: 1S/C29H40O10/c1-10-15(2)11-12-28(8)16(3)24(35-17(4)30)25(36-18(5)31)29-22(13-21(34-9)14-23(28)29)26(37-19(6)32)39-27(29)38-20(7)33/h10-11,13,16,21,23-27H,1,12,14H2,2-9H3/b15-11-/t16-,21+,23+,24-,25+,26+,27-,28-,29-/m1/s1
inchikey: ILEWTGOMGUCPGF-AUNSKJOFSA-N

2951
type: TopologicalDescriptors
tpsa: 123.688

2951
type: ElectronicDescriptors
h bond acceptor count: 10
h bond donor count: 0

2951
type: ConstitutionalDescriptors
logp coefficient: 4.574
lipinski rule of5 failures: 1

2951
type: MolecularDescriptors
molecular weight: 548.6219
monoisotopic mass: 548.26215
molecular volume: 509.409
nrotb: 12
molecular formula: C29H40O10

2952
type: UniqueIdentifiers
nubbe id: 233
iupac name: (1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-tris(acetyloxy)-5-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-9-yl butanoate
inchi: 1S/C30H42O10/c1-9-11-24(35)39-25-17(4)29(8,13-12-16(3)10-2)23-15-21(34)14-22-27(37-19(6)32)40-28(38-20(7)33)30(22,23)26(25)36-18(5)31/h10,12,14,17,21,23,25-28,34H,2,9,11,13,15H2,1,3-8H3/b16-12-/t17-,21+,23+,25-,26+,27+,28-,29-,30-/m1/s1
inchikey: BHUYQOFSOZSSQX-XCQGBTKVSA-N

2952
type: TopologicalDescriptors
tpsa: 134.682

2952
type: ElectronicDescriptors
h bond acceptor count: 10
h bond donor count: 1

2952
type: ConstitutionalDescriptors
logp coefficient: 4.878
lipinski rule of5 failures: 1

2952
type: MolecularDescriptors
molecular weight: 562.6485
monoisotopic mass: 562.2778
molecular volume: 525.485
nrotb: 13
molecular formula: C30H42O10

2953
type: UniqueIdentifiers
nubbe id: 234
iupac name: (1S,3R,6aS,7S,8S,9R,10R,10aS)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-5-oxo-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-9-yl butanoate
inchi: 1S/C28H38O9/c1-8-10-22(32)36-23-16(4)27(7,12-11-15(3)9-2)21-14-19(31)13-20-25(34-17(5)29)37-26(35-18(6)30)28(20,21)24(23)33/h9,11,13,16,21,23-26,33H,2,8,10,12,14H2,1,3-7H3/b15-11-/t16-,21+,23-,24+,25+,26-,27-,28-/m1/s1
inchikey: OZXHOALOEFPAKA-JOBYXUAKSA-N

2953
type: TopologicalDescriptors
tpsa: 125.448

2953
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 1

2953
type: ConstitutionalDescriptors
logp coefficient: 3.988
lipinski rule of5 failures: 1

2953
type: MolecularDescriptors
molecular weight: 518.5959
monoisotopic mass: 518.2516
molecular volume: 483.112
nrotb: 11
molecular formula: C28H38O9

64036
type: UniqueIdentifiers
nubbe id: 2458
iupac name: [(1S,2R,3R)-1-[4-(acetyloxy)-3-methoxyphenyl]-3-[(acetyloxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate
inchi: 1S/C27H32O9/c1-15(28)34-13-20-9-19-11-25(32-5)26(33-6)12-21(19)27(22(20)14-35-16(2)29)18-7-8-23(36-17(3)30)24(10-18)31-4/h7-8,10-12,20,22,27H,9,13-14H2,1-6H3/t20-,22-,27-/m0/s1
inchikey: KMNIDUTWKKDKSD-CLHVYKLBSA-N

64036
type: TopologicalDescriptors
tpsa: 106.617

64036
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 0

64036
type: ConstitutionalDescriptors
logp coefficient: 3.144
lipinski rule of5 failures: 1

64036
type: MolecularDescriptors
molecular weight: 500.5376
monoisotopic mass: 500.20462
molecular volume: 455.724
nrotb: 12
molecular formula: C27H32O9

2955
type: UniqueIdentifiers
nubbe id: 236
iupac name: (1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3,10-tris(acetyloxy)-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-9-yl butanoate
inchi: 1S/C31H44O10/c1-10-12-25(35)40-26-18(4)30(8,14-13-17(3)11-2)24-16-22(36-9)15-23-28(38-20(6)33)41-29(39-21(7)34)31(23,24)27(26)37-19(5)32/h11,13,15,18,22,24,26-29H,2,10,12,14,16H2,1,3-9H3/b17-13-/t18-,22+,24+,26-,27-,28+,29-,30-,31-/m1/s1
inchikey: WJFSBKDDKDZRMR-HIXJRTQWSA-N

2955
type: TopologicalDescriptors
tpsa: 123.688

2955
type: ElectronicDescriptors
h bond acceptor count: 10
h bond donor count: 0

2955
type: ConstitutionalDescriptors
logp coefficient: 5.494
lipinski rule of5 failures: 2

2955
type: MolecularDescriptors
molecular weight: 576.6751
monoisotopic mass: 576.29346
molecular volume: 543.013
nrotb: 14
molecular formula: C31H44O10

2956
type: UniqueIdentifiers
nubbe id: 237
iupac name: (1S,3R,5S,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-5-yl 2-methylpropanoate
inchi: 1S/C28H40O8/c1-9-16(4)10-11-27(8)17(5)12-23(31)28-21(13-20(14-22(27)28)35-24(32)15(2)3)25(33-18(6)29)36-26(28)34-19(7)30/h9-10,13,15,17,20,22-23,25-26,31H,1,11-12,14H2,2-8H3/b16-10-/t17-,20-,22+,23+,25+,26-,27-,28-/m1/s1
inchikey: PASSAFHUDJPXAL-RGJUMIETSA-N

2956
type: TopologicalDescriptors
tpsa: 108.377

2956
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 1

2956
type: ConstitutionalDescriptors
logp coefficient: 5.082
lipinski rule of5 failures: 2

2956
type: MolecularDescriptors
molecular weight: 504.6124
monoisotopic mass: 504.2723
molecular volume: 480.715
nrotb: 10
molecular formula: C28H40O8

2957
type: UniqueIdentifiers
nubbe id: 238
iupac name: (1S,3R,5S,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-5-yl 2-methylbutanoate
inchi: 1S/C29H42O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,11,14,17-18,21,23-24,26-27,32H,1,10,12-13,15H2,2-8H3/b16-11-/t17?,18-,21-,23+,24+,26+,27-,28-,29-/m1/s1
inchikey: FGGPIWICAGRSLN-IUJVHYMVSA-N

2957
type: TopologicalDescriptors
tpsa: 108.377

2957
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 1

2957
type: ConstitutionalDescriptors
logp coefficient: 5.584
lipinski rule of5 failures: 2

2957
type: MolecularDescriptors
molecular weight: 518.639
monoisotopic mass: 518.28796
molecular volume: 497.517
nrotb: 11
molecular formula: C29H42O8

2958
type: UniqueIdentifiers
nubbe id: 239
iupac name: (1S,3R,5S,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-5-yl hexanoate
inchi: 1S/C30H44O8/c1-8-10-11-12-26(34)37-22-16-23-27(35-20(5)31)38-28(36-21(6)32)30(23)24(17-22)29(7,14-13-18(3)9-2)19(4)15-25(30)33/h9,13,16,19,22,24-25,27-28,33H,2,8,10-12,14-15,17H2,1,3-7H3/b18-13-/t19-,22-,24+,25+,27+,28-,29-,30-/m1/s1
inchikey: OWZBTGIYKSYHIP-HMJXWJLHSA-N

2958
type: TopologicalDescriptors
tpsa: 108.377

2958
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 1

2958
type: ConstitutionalDescriptors
logp coefficient: 6.099
lipinski rule of5 failures: 2

2958
type: MolecularDescriptors
molecular weight: 532.6656
monoisotopic mass: 532.3036
molecular volume: 514.533
nrotb: 13
molecular formula: C30H44O8

2936
type: UniqueIdentifiers
nubbe id: 217
iupac name: (1R,2S,4S)-4-[(2S)-1-hydroxypropan-2-yl]-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diol
inchi: 1S/C15H22O3/c1-8-4-13-11(9(2)7-16)5-15(18)10(3)12(13)6-14(8)17/h4,6,9-11,15-18H,5,7H2,1-3H3/t9-,10-,11+,15+/m1/s1
inchikey: MGBUZVXHLLSUJN-OZWUEAAUSA-N

2936
type: TopologicalDescriptors
tpsa: 60.684

2936
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 3

2936
type: ConstitutionalDescriptors
logp coefficient: 2.306
lipinski rule of5 failures: 0

2936
type: MolecularDescriptors
molecular weight: 250.3334
monoisotopic mass: 250.15689
molecular volume: 247.853
nrotb: 2
molecular formula: C15H22O3

64046
type: UniqueIdentifiers
nubbe id: 2459
iupac name: [(1S,2R,3R)-7-(acetyloxy)-3-[(acetyloxy)methyl]-1-(3,4-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate
inchi: 1S/C27H32O9/c1-15(28)34-13-20-9-19-11-25(33-6)26(36-17(3)30)12-21(19)27(22(20)14-35-16(2)29)18-7-8-23(31-4)24(10-18)32-5/h7-8,10-12,20,22,27H,9,13-14H2,1-6H3/t20-,22-,27-/m0/s1
inchikey: JSDLMEQXUSQVPE-CLHVYKLBSA-N

64046
type: TopologicalDescriptors
tpsa: 106.617

64046
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 0

64046
type: ConstitutionalDescriptors
logp coefficient: 3.144
lipinski rule of5 failures: 1

64046
type: MolecularDescriptors
molecular weight: 500.5376
monoisotopic mass: 500.20462
molecular volume: 455.724
nrotb: 12
molecular formula: C27H32O9

2910
type: UniqueIdentifiers
nubbe id: 191
iupac name: (1S,2R,4aS,6aS,6bR,10S,12aR,12bR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
inchi: 1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21?,22-,23+,24+,27+,28-,29-,30+/m1/s1
inchikey: WCGUUGGRBIKTOS-JJWDWEPMSA-N

2910
type: TopologicalDescriptors
tpsa: 57.527

2910
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 2

2910
type: ConstitutionalDescriptors
logp coefficient: 6.789
lipinski rule of5 failures: 1

2910
type: MolecularDescriptors
molecular weight: 456.7003
monoisotopic mass: 456.36035
molecular volume: 471.489
nrotb: 1
molecular formula: C30H48O3

16039
type: UniqueIdentifiers
nubbe id: 1977
iupac name: 3-ethenyl-3,4-dihydro-1,2-dithiine
inchi: 1/C6H8S2/c1-2-6-4-3-5-7-8-6/h2-3,5-6H,1,4H2
inchikey: NLHCAGKOLUBCBZ-UHFFFAOYNA-N

16039
type: TopologicalDescriptors
tpsa: 0.0

16039
type: ElectronicDescriptors
h bond acceptor count: 0
h bond donor count: 0

16039
type: ConstitutionalDescriptors
logp coefficient: 2.278
lipinski rule of5 failures: 0

16039
type: MolecularDescriptors
molecular weight: 144.258
monoisotopic mass: 144.00674
molecular volume: 126.828
nrotb: 1
molecular formula: C6H8S2

16041
type: UniqueIdentifiers
nubbe id: 1978
iupac name: 3-ethenyl-3,6-dihydro-1,2-dithiine
inchi: 1/C6H8S2/c1-2-6-4-3-5-7-8-6/h2-4,6H,1,5H2
inchikey: UQXHSMWBRGWFBK-UHFFFAOYNA-N

16041
type: TopologicalDescriptors
tpsa: 0.0

16041
type: ElectronicDescriptors
h bond acceptor count: 0
h bond donor count: 0

16041
type: ConstitutionalDescriptors
logp coefficient: 2.35
lipinski rule of5 failures: 0

16041
type: MolecularDescriptors
molecular weight: 144.258
monoisotopic mass: 144.00674
molecular volume: 126.828
nrotb: 1
molecular formula: C6H8S2

16043
type: UniqueIdentifiers
nubbe id: 1979
iupac name: 1-(prop-2-en-1-yl)-3-propyltrisulfane
inchi: 1S/C6H12S3/c1-3-5-7-9-8-6-4-2/h3H,1,4-6H2,2H3
inchikey: IXJMGVJLUBBAQW-UHFFFAOYSA-N

16043
type: TopologicalDescriptors
tpsa: 0.0

16043
type: ElectronicDescriptors
h bond acceptor count: 0
h bond donor count: 0

16043
type: ConstitutionalDescriptors
logp coefficient: 3.36
lipinski rule of5 failures: 0

16043
type: MolecularDescriptors
molecular weight: 180.354
monoisotopic mass: 180.01012
molecular volume: 161.718
nrotb: 6
molecular formula: C6H12S3

64056
type: UniqueIdentifiers
nubbe id: 2460
iupac name: [(1S,2R,3R)-7-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]-3-[(acetyloxy)methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate
inchi: 1S/C28H32O10/c1-15(29)35-13-21-9-20-11-26(34-6)27(38-18(4)32)12-22(20)28(23(21)14-36-16(2)30)19-7-8-24(37-17(3)31)25(10-19)33-5/h7-8,10-12,21,23,28H,9,13-14H2,1-6H3/t21-,23-,28-/m0/s1
inchikey: ISYNGIHUXCEJCI-ZKOMGTKCSA-N

64056
type: TopologicalDescriptors
tpsa: 123.688

64056
type: ElectronicDescriptors
h bond acceptor count: 10
h bond donor count: 0

64056
type: ConstitutionalDescriptors
logp coefficient: 2.639
lipinski rule of5 failures: 1

64056
type: MolecularDescriptors
molecular weight: 528.5477
monoisotopic mass: 528.1995
molecular volume: 474.707
nrotb: 13
molecular formula: C28H32O10

4247
type: UniqueIdentifiers
nubbe id: 671
iupac name: 4,8-dihydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one
inchi: 1/C10H10O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2-5,9,11-12H,1H3
inchikey: STSOHAOGZMLWFR-UHFFFAOYNA-N

4247
type: TopologicalDescriptors
tpsa: 66.761

4247
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

4247
type: ConstitutionalDescriptors
logp coefficient: 1.075
lipinski rule of5 failures: 0

4247
type: MolecularDescriptors
molecular weight: 194.184
monoisotopic mass: 194.0579
molecular volume: 167.422
nrotb: 0
molecular formula: C10H10O4

2968
type: UniqueIdentifiers
nubbe id: 249
iupac name: (2S)-2-methyl-8-(3-methylbut-2-en-1-yl)-2-(4-methylpent-3-en-1-yl)-2H-chromene-6-carboxylic acid
inchi: 1S/C22H28O3/c1-15(2)7-6-11-22(5)12-10-18-14-19(21(23)24)13-17(20(18)25-22)9-8-16(3)4/h7-8,10,12-14H,6,9,11H2,1-5H3,(H,23,24)/t22-/m0/s1
inchikey: TXHBNVYFCZMCPB-QFIPXVFZSA-N

2968
type: TopologicalDescriptors
tpsa: 46.533

2968
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 1

2968
type: ConstitutionalDescriptors
logp coefficient: 6.913
lipinski rule of5 failures: 1

2968
type: MolecularDescriptors
molecular weight: 340.4559
monoisotopic mass: 340.20386
molecular volume: 341.152
nrotb: 6
molecular formula: C22H28O3

2974
type: UniqueIdentifiers
nubbe id: 255
iupac name: (6bS,8aR,9S,10S,11S,12aS,12bS,14aR)-3,9,10-trihydroxy-4,6b,8a,11,12b,14a-hexamethyl-2,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-tetradecahydropicen-2-one
inchi: 1S/C28H38O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h7-8,14-15,21-22,24,30-32H,9-13H2,1-6H3/t15-,21+,22-,24+,25-,26+,27+,28-/m0/s1
inchikey: QFOURIXAMIJRTI-KAGCPUOFSA-N

2974
type: TopologicalDescriptors
tpsa: 77.755

2974
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 3

2974
type: ConstitutionalDescriptors
logp coefficient: 4.113
lipinski rule of5 failures: 0

2974
type: MolecularDescriptors
molecular weight: 438.5989
monoisotopic mass: 438.277
molecular volume: 427.83
nrotb: 0
molecular formula: C28H38O4

2976
type: UniqueIdentifiers
nubbe id: 257
iupac name: (6bS,8aS,11S,12aR,12bS,14aR)-3,11-dihydroxy-4,6b,8a,11,12b,14a-hexamethyl-2,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-tetradecahydropicene-2,10-dione
inchi: 1S/C28H36O4/c1-16-17-7-8-20-25(3,18(17)13-19(29)23(16)31)10-12-27(5)21-14-28(6,32)22(30)15-24(21,2)9-11-26(20,27)4/h7-8,13,21,31-32H,9-12,14-15H2,1-6H3/t21-,24+,25+,26-,27+,28+/m1/s1
inchikey: LLINHWDEBZOLGN-UNQYGWCUSA-N

2976
type: TopologicalDescriptors
tpsa: 74.598

2976
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

2976
type: ConstitutionalDescriptors
logp coefficient: 3.898
lipinski rule of5 failures: 0

2976
type: MolecularDescriptors
molecular weight: 436.583
monoisotopic mass: 436.26135
molecular volume: 421.618
nrotb: 0
molecular formula: C28H36O4

2977
type: UniqueIdentifiers
nubbe id: 258
iupac name: methyl (2S,12bS,14aS,14bR)-10-hydroxy-2,4a,6,9,12b,14a-hexamethyl-3,11-dioxo-1,2,3,4,4a,5,11,12b,13,14,14a,14b-dodecahydropicene-2-carboxylate
inchi: 1S/C30H36O5/c1-16-13-27(3)15-23(32)30(6,26(34)35-7)14-22(27)29(5)11-10-28(4)19(24(16)29)9-8-18-17(2)25(33)21(31)12-20(18)28/h8-9,12,22,33H,10-11,13-15H2,1-7H3/t22-,27?,28-,29+,30+/m1/s1
inchikey: UORCITODAXCKFN-ZSJVJHRASA-N

2977
type: TopologicalDescriptors
tpsa: 80.675

2977
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

2977
type: ConstitutionalDescriptors
logp coefficient: 4.692
lipinski rule of5 failures: 0

2977
type: MolecularDescriptors
molecular weight: 476.6038
monoisotopic mass: 476.2563
molecular volume: 452.241
nrotb: 2
molecular formula: C30H36O5

2978
type: UniqueIdentifiers
nubbe id: 259
iupac name: 3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propan-1-ol
inchi: 1S/C19H18O5/c1-21-18-8-12(3-2-6-20)7-14-10-16(24-19(14)18)13-4-5-15-17(9-13)23-11-22-15/h4-5,7-10,20H,2-3,6,11H2,1H3
inchikey: VOLZBKQSLGCZGC-UHFFFAOYSA-N

2978
type: TopologicalDescriptors
tpsa: 61.07

2978
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

2978
type: ConstitutionalDescriptors
logp coefficient: 4.098
lipinski rule of5 failures: 0

2978
type: MolecularDescriptors
molecular weight: 326.3432
monoisotopic mass: 326.11542
molecular volume: 288.91
nrotb: 5
molecular formula: C19H18O5

2995
type: UniqueIdentifiers
nubbe id: 276
iupac name: 6,8-dihydroxy-4,7-dimethyl-3-methylidene-1-oxo-3,4-dihydro-1H-2-benzopyran-5-carbaldehyde
inchi: 1/C13H12O5/c1-5-7(3)18-13(17)10-9(5)8(4-14)11(15)6(2)12(10)16/h4-5,15-16H,3H2,1-2H3
inchikey: MKXPEMIYFLKLRY-UHFFFAOYNA-N

2995
type: TopologicalDescriptors
tpsa: 83.832

2995
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 2

2995
type: ConstitutionalDescriptors
logp coefficient: 2.59
lipinski rule of5 failures: 0

2995
type: MolecularDescriptors
molecular weight: 248.2314
monoisotopic mass: 248.06847
molecular volume: 213.87
nrotb: 1
molecular formula: C13H12O5

3013
type: UniqueIdentifiers
nubbe id: 294
iupac name: 5-methoxy-2-methyl-4H-chromen-4-one
inchi: 1S/C11H10O3/c1-7-6-8(12)11-9(13-2)4-3-5-10(11)14-7/h3-6H,1-2H3
inchikey: VMYWMHRGHYPDRO-UHFFFAOYSA-N

3013
type: TopologicalDescriptors
tpsa: 39.445

3013
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 0

3013
type: ConstitutionalDescriptors
logp coefficient: 2.048
lipinski rule of5 failures: 0

3013
type: MolecularDescriptors
molecular weight: 190.1953
monoisotopic mass: 190.06299
molecular volume: 170.693
nrotb: 1
molecular formula: C11H10O3

3014
type: UniqueIdentifiers
nubbe id: 295
iupac name: 5-hydroxy-2-[(2R)-2-hydroxypropyl]-4H-chromen-4-one
inchi: 1S/C12H12O4/c1-7(13)5-8-6-10(15)12-9(14)3-2-4-11(12)16-8/h2-4,6-7,13-14H,5H2,1H3/t7-/m1/s1
inchikey: BEBIIRLVYJMQOS-SSDOTTSWSA-N

3014
type: TopologicalDescriptors
tpsa: 70.667

3014
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

3014
type: ConstitutionalDescriptors
logp coefficient: 1.7
lipinski rule of5 failures: 0

3014
type: MolecularDescriptors
molecular weight: 220.2213
monoisotopic mass: 220.07356
molecular volume: 194.813
nrotb: 2
molecular formula: C12H12O4

3016
type: UniqueIdentifiers
nubbe id: 297
iupac name: 2-methyl-3,4-dihydro-2H-1-benzopyran-4,5-diol
inchi: 1/C10H12O3/c1-6-5-8(12)10-7(11)3-2-4-9(10)13-6/h2-4,6,8,11-12H,5H2,1H3
inchikey: BXFIHDMPMGLIDF-UHFFFAOYNA-N

3016
type: TopologicalDescriptors
tpsa: 49.69

3016
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 2

3016
type: ConstitutionalDescriptors
logp coefficient: 1.57
lipinski rule of5 failures: 0

3016
type: MolecularDescriptors
molecular weight: 180.2005
monoisotopic mass: 180.07864
molecular volume: 165.24
nrotb: 0
molecular formula: C10H12O3

3074
type: UniqueIdentifiers
nubbe id: 349
iupac name: 3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxybenzoic acid
inchi: 1S/C18H24O3/c1-13(2)6-5-7-14(3)8-9-15-12-16(18(19)20)10-11-17(15)21-4/h6,8,10-12H,5,7,9H2,1-4H3,(H,19,20)/b14-8+
inchikey: IHSAYXMNBDVWDA-RIYZIHGNSA-N

3074
type: TopologicalDescriptors
tpsa: 46.533

3074
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 1

3074
type: ConstitutionalDescriptors
logp coefficient: 5.533
lipinski rule of5 failures: 1

3074
type: MolecularDescriptors
molecular weight: 288.3814
monoisotopic mass: 288.17255
molecular volume: 291.513
nrotb: 7
molecular formula: C18H24O3

34614
type: UniqueIdentifiers
nubbe id: 2400
iupac name: (2E)-1-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
inchi: 1S/C20H18O4/c1-20(2)12-11-16-18(24-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-12,21,23H,1-2H3/b9-5+
inchikey: IQHPDUUSMBMDGN-WEVVVXLNSA-N

34614
type: TopologicalDescriptors
tpsa: 66.761

34614
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

34614
type: ConstitutionalDescriptors
logp coefficient: 4.243
lipinski rule of5 failures: 0

34614
type: MolecularDescriptors
molecular weight: 322.3545
monoisotopic mass: 322.1205
molecular volume: 293.073
nrotb: 3
molecular formula: C20H18O4

3025
type: UniqueIdentifiers
nubbe id: 304
iupac name: 14-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]tetradecan-2-one
inchi: 1S/C20H39NO2/c1-17(22)13-11-9-7-5-3-4-6-8-10-12-14-19-15-16-20(23)18(2)21-19/h18-21,23H,3-16H2,1-2H3/t18-,19-,20-/m1/s1
inchikey: SMOKZFNZPZHGMX-VAMGGRTRSA-N

3025
type: TopologicalDescriptors
tpsa: 49.326

3025
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 2

3025
type: ConstitutionalDescriptors
logp coefficient: 5.311
lipinski rule of5 failures: 1

3025
type: MolecularDescriptors
molecular weight: 325.5292
monoisotopic mass: 325.29807
molecular volume: 360.027
nrotb: 13
molecular formula: C20H39NO2

3026
type: UniqueIdentifiers
nubbe id: 305
iupac name: 12-[5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]dodecan-2-one
inchi: 1/C18H35NO3/c1-15(21)10-8-6-4-2-3-5-7-9-11-16-12-13-18(22)17(14-20)19-16/h16-20,22H,2-14H2,1H3
inchikey: DPSQDOCBOUVEOW-UHFFFAOYNA-N

3026
type: TopologicalDescriptors
tpsa: 69.554

3026
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 3

3026
type: ConstitutionalDescriptors
logp coefficient: 3.326
lipinski rule of5 failures: 0

3026
type: MolecularDescriptors
molecular weight: 313.4754
monoisotopic mass: 313.2617
molecular volume: 334.682
nrotb: 12
molecular formula: C18H35NO3

3027
type: UniqueIdentifiers
nubbe id: 306
iupac name: 14-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]tetradecan-2-one
inchi: 1S/C20H39NO3/c1-17(23)12-10-8-6-4-2-3-5-7-9-11-13-18-14-15-20(24)19(16-22)21-18/h18-22,24H,2-16H2,1H3/t18-,19+,20+/m0/s1
inchikey: DIMNETMAIUHJFR-XUVXKRRUSA-N

3027
type: TopologicalDescriptors
tpsa: 69.554

3027
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 3

3027
type: ConstitutionalDescriptors
logp coefficient: 4.336
lipinski rule of5 failures: 0

3027
type: MolecularDescriptors
molecular weight: 341.5286
monoisotopic mass: 341.293
molecular volume: 368.286
nrotb: 14
molecular formula: C20H39NO3

3028
type: UniqueIdentifiers
nubbe id: 307
iupac name: 2-methyl-6-(11-oxododecyl)piperidin-3-yl acetate
inchi: 1/C20H37NO3/c1-16(22)12-10-8-6-4-5-7-9-11-13-19-14-15-20(17(2)21-19)24-18(3)23/h17,19-21H,4-15H2,1-3H3
inchikey: AACOWOOKWQCRBQ-UHFFFAOYNA-N

3028
type: TopologicalDescriptors
tpsa: 55.403

3028
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

3028
type: ConstitutionalDescriptors
logp coefficient: 5.005
lipinski rule of5 failures: 1

3028
type: MolecularDescriptors
molecular weight: 339.5127
monoisotopic mass: 339.27734
molecular volume: 362.935
nrotb: 13
molecular formula: C20H37NO3

3029
type: UniqueIdentifiers
nubbe id: 308
iupac name: 6-(11-hydroxydodecyl)-2-methylpiperidin-3-ol
inchi: 1/C18H37NO2/c1-15(20)11-9-7-5-3-4-6-8-10-12-17-13-14-18(21)16(2)19-17/h15-21H,3-14H2,1-2H3
inchikey: LWYXLXAMDLNBFQ-UHFFFAOYNA-N

3029
type: TopologicalDescriptors
tpsa: 52.483

3029
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 3

3029
type: ConstitutionalDescriptors
logp coefficient: 4.486
lipinski rule of5 failures: 0

3029
type: MolecularDescriptors
molecular weight: 299.4919
monoisotopic mass: 299.28244
molecular volume: 332.286
nrotb: 11
molecular formula: C18H37NO2

3030
type: UniqueIdentifiers
nubbe id: 309
iupac name: (1S)-1-phenylethane-1,2-diol
inchi: 1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-/m1/s1
inchikey: PWMWNFMRSKOCEY-MRVPVSSYSA-N

3030
type: TopologicalDescriptors
tpsa: 40.456

3030
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 2

3030
type: ConstitutionalDescriptors
logp coefficient: 0.494
lipinski rule of5 failures: 0

3030
type: MolecularDescriptors
molecular weight: 138.1638
monoisotopic mass: 138.06808
molecular volume: 133.709
nrotb: 2
molecular formula: C8H10O2

34641
type: UniqueIdentifiers
nubbe id: 2402
iupac name: 16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-1(12),2,4(8),9,13(18),14,16-heptaene
inchi: 1S/C17H12O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-6H,7-8H2,1H3
inchikey: XWTCRKNSJARUIU-UHFFFAOYSA-N

34641
type: TopologicalDescriptors
tpsa: 50.076

34641
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 0

34641
type: ConstitutionalDescriptors
logp coefficient: 3.849
lipinski rule of5 failures: 0

34641
type: MolecularDescriptors
molecular weight: 296.2742
monoisotopic mass: 296.06848
molecular volume: 245.432
nrotb: 1
molecular formula: C17H12O5

3015
type: UniqueIdentifiers
nubbe id: 296
iupac name: (2R)-5-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-4-one
inchi: 1S/C11H12O3/c1-7-6-8(12)11-9(13-2)4-3-5-10(11)14-7/h3-5,7H,6H2,1-2H3/t7-/m1/s1
inchikey: XTAMLDAUJXMPMY-SSDOTTSWSA-N

3015
type: TopologicalDescriptors
tpsa: 35.539

3015
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 0

3015
type: ConstitutionalDescriptors
logp coefficient: 1.973
lipinski rule of5 failures: 0

3015
type: MolecularDescriptors
molecular weight: 192.2112
monoisotopic mass: 192.07864
molecular volume: 176.906
nrotb: 1
molecular formula: C11H12O3

3032
type: UniqueIdentifiers
nubbe id: 311
iupac name: 2-methyl-6-(13-oxotetradecyl)piperidin-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
inchi: 1/C29H45NO4/c1-23(31)13-11-9-7-5-3-4-6-8-10-12-14-26-18-21-28(24(2)30-26)34-29(33)22-17-25-15-19-27(32)20-16-25/h15-17,19-20,22,24,26,28,30,32H,3-14,18,21H2,1-2H3/b22-17+
inchikey: JYWAIDLXXUTYAT-OQKWZONENA-N

3032
type: TopologicalDescriptors
tpsa: 75.631

3032
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 2

3032
type: ConstitutionalDescriptors
logp coefficient: 7.677
lipinski rule of5 failures: 1

3032
type: MolecularDescriptors
molecular weight: 471.6719
monoisotopic mass: 471.33487
molecular volume: 486.821
nrotb: 17
molecular formula: C29H45NO4

3033
type: UniqueIdentifiers
nubbe id: 312
iupac name: 2-methyl-6-(11-oxododecyl)piperidin-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
inchi: 1/C28H43NO5/c1-21(30)12-10-8-6-4-5-7-9-11-13-24-16-18-26(22(2)29-24)34-28(32)19-15-23-14-17-25(31)27(20-23)33-3/h14-15,17,19-20,22,24,26,29,31H,4-13,16,18H2,1-3H3/b19-15+
inchikey: STSLNURRVKPSHZ-XDJHFCHBNA-N

3033
type: TopologicalDescriptors
tpsa: 84.865

3033
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 2

3033
type: ConstitutionalDescriptors
logp coefficient: 6.485
lipinski rule of5 failures: 1

3033
type: MolecularDescriptors
molecular weight: 473.6447
monoisotopic mass: 473.31412
molecular volume: 478.763
nrotb: 16
molecular formula: C28H43NO5

64066
type: UniqueIdentifiers
nubbe id: 2461
iupac name: (6R,7R,8S)-8-(3,4-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
inchi: 1S/C21H26O6/c1-25-18-5-4-12(7-20(18)27-3)21-15-9-17(24)19(26-2)8-13(15)6-14(10-22)16(21)11-23/h4-5,7-9,14,16,21-24H,6,10-11H2,1-3H3/t14-,16-,21-/m0/s1
inchikey: KWAWYJQFQMCYSM-HTZUNMPGSA-N

64066
type: TopologicalDescriptors
tpsa: 88.386

64066
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 3

64066
type: ConstitutionalDescriptors
logp coefficient: 1.933
lipinski rule of5 failures: 0

64066
type: MolecularDescriptors
molecular weight: 374.4275
monoisotopic mass: 374.17294
molecular volume: 346.189
nrotb: 6
molecular formula: C21H26O6

2862
type: UniqueIdentifiers
nubbe id: 143
iupac name: (3R,4aR,6S,6aS,10aS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-dodecahydro-1H-naphtho[2,1-b]pyran-6-yl acetate
inchi: 1S/C22H36O3/c1-8-20(5)13-10-17-21(6)12-9-11-19(3,4)18(21)16(24-15(2)23)14-22(17,7)25-20/h8,16-18H,1,9-14H2,2-7H3/t16-,17?,18-,20-,21+,22+/m0/s1
inchikey: BUUWAVBPGOHICZ-BNXSCYGZSA-N

2862
type: TopologicalDescriptors
tpsa: 35.539

2862
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 0

2862
type: ConstitutionalDescriptors
logp coefficient: 5.824
lipinski rule of5 failures: 1

2862
type: MolecularDescriptors
molecular weight: 348.5194
monoisotopic mass: 348.26645
molecular volume: 361.468
nrotb: 3
molecular formula: C22H36O3

2863
type: UniqueIdentifiers
nubbe id: 144
iupac name: 3-{[(3R,4aR,6S,6aS,10aS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-dodecahydro-1H-naphtho[2,1-b]pyran-6-yl]oxy}-3-oxopropanoic acid
inchi: 1S/C23H36O5/c1-7-21(4)12-9-16-22(5)11-8-10-20(2,3)19(22)15(14-23(16,6)28-21)27-18(26)13-17(24)25/h7,15-16,19H,1,8-14H2,2-6H3,(H,24,25)/t15-,16?,19-,21-,22+,23+/m0/s1
inchikey: JZRGFUZJIZSKTF-LOOVXMMKSA-N

2863
type: TopologicalDescriptors
tpsa: 72.838

2863
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

2863
type: ConstitutionalDescriptors
logp coefficient: 4.822
lipinski rule of5 failures: 0

2863
type: MolecularDescriptors
molecular weight: 392.5289
monoisotopic mass: 392.2563
molecular volume: 388.71
nrotb: 5
molecular formula: C23H36O5

3158
type: UniqueIdentifiers
nubbe id: 421
iupac name: 3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxybenzoic acid
inchi: 1S/C18H24O3/c1-13(2)6-5-7-14(3)8-9-15-12-16(18(19)20)10-11-17(15)21-4/h6,8,10-12H,5,7,9H2,1-4H3,(H,19,20)/b14-8+
inchikey: IHSAYXMNBDVWDA-RIYZIHGNSA-N

3158
type: TopologicalDescriptors
tpsa: 46.533

3158
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 1

3158
type: ConstitutionalDescriptors
logp coefficient: 5.533
lipinski rule of5 failures: 1

3158
type: MolecularDescriptors
molecular weight: 288.3814
monoisotopic mass: 288.17255
molecular volume: 291.513
nrotb: 7
molecular formula: C18H24O3

3160
type: UniqueIdentifiers
nubbe id: 423
iupac name: 1,3-bis[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]guanidine
inchi: 1S/C21H37N3/c1-17(2)9-7-11-19(5)13-15-23-21(22)24-16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H3,22,23,24)/b19-13-,20-14-
inchikey: WWGVMWNCEFTAEP-AXPXABNXSA-N

3160
type: TopologicalDescriptors
tpsa: 47.906

3160
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 3

3160
type: ConstitutionalDescriptors
logp coefficient: 6.591
lipinski rule of5 failures: 1

3160
type: MolecularDescriptors
molecular weight: 331.5386
monoisotopic mass: 331.29874
molecular volume: 369.582
nrotb: 12
molecular formula: C21H37N3

3161
type: UniqueIdentifiers
nubbe id: 424
iupac name: 1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]guanidine
inchi: 1S/C21H37N3/c1-17(2)9-7-11-19(5)13-15-24(21(22)23)16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H3,22,23)/b19-13-,20-14+
inchikey: ZEAAMJFQDIQIDJ-LRVMPXQBSA-N

3161
type: TopologicalDescriptors
tpsa: 53.113

3161
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 3

3161
type: ConstitutionalDescriptors
logp coefficient: 6.462
lipinski rule of5 failures: 1

3161
type: MolecularDescriptors
molecular weight: 331.5386
monoisotopic mass: 331.29874
molecular volume: 368.849
nrotb: 11
molecular formula: C21H37N3

3162
type: UniqueIdentifiers
nubbe id: 425
iupac name: 1,3-bis[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-1,3-dimethylguanidine
inchi: 1S/C23H41N3/c1-19(2)11-9-13-21(5)15-17-25(7)23(24)26(8)18-16-22(6)14-10-12-20(3)4/h11-12,15-16,24H,9-10,13-14,17-18H2,1-8H3/b21-15-,22-16-
inchikey: NQJSPBXUQXWVRB-BMJUYKDLSA-N

3162
type: TopologicalDescriptors
tpsa: 30.328

3162
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 1

3162
type: ConstitutionalDescriptors
logp coefficient: 7.081
lipinski rule of5 failures: 1

3162
type: MolecularDescriptors
molecular weight: 359.5917
monoisotopic mass: 359.33005
molecular volume: 403.467
nrotb: 12
molecular formula: C23H41N3

2979
type: UniqueIdentifiers
nubbe id: 260
iupac name: 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propan-1-ol
inchi: 1S/C20H22O5/c1-22-16-7-6-14(11-18(16)23-2)17-12-15-9-13(5-4-8-21)10-19(24-3)20(15)25-17/h6-7,9-12,21H,4-5,8H2,1-3H3
inchikey: PFOARMALXZGCHY-UHFFFAOYSA-N

2979
type: TopologicalDescriptors
tpsa: 61.07

2979
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

2979
type: ConstitutionalDescriptors
logp coefficient: 3.854
lipinski rule of5 failures: 0

2979
type: MolecularDescriptors
molecular weight: 342.3857
monoisotopic mass: 342.14673
molecular volume: 316.072
nrotb: 7
molecular formula: C20H22O5

2975
type: UniqueIdentifiers
nubbe id: 256
iupac name: (6bS,8aS,11R,12aR,12bS,14aR)-3-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-2,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-tetradecahydropicene-2,10-dione
inchi: 1S/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,23,31H,9-13,15H2,1-6H3/t16-,23-,25+,26+,27-,28+/m1/s1
inchikey: WSTYNZDAOAEEKG-GWJSGULQSA-N

2975
type: TopologicalDescriptors
tpsa: 54.37

2975
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 1

2975
type: ConstitutionalDescriptors
logp coefficient: 4.843
lipinski rule of5 failures: 0

2975
type: MolecularDescriptors
molecular weight: 420.5836
monoisotopic mass: 420.26645
molecular volume: 413.925
nrotb: 0
molecular formula: C28H36O3

2993
type: UniqueIdentifiers
nubbe id: 274
iupac name: (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
inchi: 1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1
inchikey: JWRQVQWBNRGGPK-PMQCXRHVSA-N

2993
type: TopologicalDescriptors
tpsa: 145.913

2993
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 5

2993
type: ConstitutionalDescriptors
logp coefficient: -0.458
lipinski rule of5 failures: 0

2993
type: MolecularDescriptors
molecular weight: 356.3246
monoisotopic mass: 356.11072
molecular volume: 304.146
nrotb: 6
molecular formula: C16H20O9

2992
type: UniqueIdentifiers
nubbe id: 273
iupac name: (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
inchi: 1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1
inchikey: WQSDYZZEIBAPIN-VBQORRLJSA-N

2992
type: TopologicalDescriptors
tpsa: 156.907

2992
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 6

2992
type: ConstitutionalDescriptors
logp coefficient: -0.766
lipinski rule of5 failures: 1

2992
type: MolecularDescriptors
molecular weight: 342.298
monoisotopic mass: 342.0951
molecular volume: 286.619
nrotb: 5
molecular formula: C15H18O9

2991
type: UniqueIdentifiers
nubbe id: 272
iupac name: [(2R,3S,4S,5R,6S)-6-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
inchi: 1S/C24H24O12/c25-14-5-1-12(9-16(14)27)3-7-19(29)34-11-18-21(31)22(32)23(33)24(35-18)36-20(30)8-4-13-2-6-15(26)17(28)10-13/h1-10,18,21-28,31-33H,11H2/b7-3+,8-4+/t18-,21-,22+,23-,24+/m1/s1
inchikey: TZEMRDVCZWVBHT-UTTQFQDJSA-N

2991
type: TopologicalDescriptors
tpsa: 203.44

2991
type: ElectronicDescriptors
h bond acceptor count: 12
h bond donor count: 7

2991
type: ConstitutionalDescriptors
logp coefficient: 1.111
lipinski rule of5 failures: 3

2991
type: MolecularDescriptors
molecular weight: 504.4402
monoisotopic mass: 504.12677
molecular volume: 421.43
nrotb: 9
molecular formula: C24H24O12

64076
type: UniqueIdentifiers
nubbe id: 2462
iupac name: (6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
inchi: 1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1
inchikey: OGFXBIXJCWAUCH-KPHUOKFYSA-N

64076
type: TopologicalDescriptors
tpsa: 99.38

64076
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 4

64076
type: ConstitutionalDescriptors
logp coefficient: 1.625
lipinski rule of5 failures: 0

64076
type: MolecularDescriptors
molecular weight: 360.401
monoisotopic mass: 360.1573
molecular volume: 328.661
nrotb: 5
molecular formula: C20H24O6

34660
type: UniqueIdentifiers
nubbe id: 2406
iupac name: methyl (1S,15R,17S,18S)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
inchi: 1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-17(7-8-24(12-13)20(14)22)16-6-5-15(26-2)10-18(16)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14+,20+,22-/m1/s1
inchikey: FPUHKQMDWMVBRI-PHKAQXKASA-N

34660
type: TopologicalDescriptors
tpsa: 54.568

34660
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

34660
type: ConstitutionalDescriptors
logp coefficient: 4.203
lipinski rule of5 failures: 0

34660
type: MolecularDescriptors
molecular weight: 368.4693
monoisotopic mass: 368.21
molecular volume: 347.713
nrotb: 4
molecular formula: C22H28N2O3

3159
type: UniqueIdentifiers
nubbe id: 422
iupac name: (1S,2R,3R)-2,3-dihydroxycyclopentyl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
inchi: 1S/C16H20O6/c1-20-12-6-3-10(9-14(12)21-2)4-8-15(18)22-13-7-5-11(17)16(13)19/h3-4,6,8-9,11,13,16-17,19H,5,7H2,1-2H3/b8-4+/t11-,13+,16-/m1/s1
inchikey: HAHRBNYTEVACNJ-CSYCUUNKSA-N

3159
type: TopologicalDescriptors
tpsa: 85.229

3159
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 2

3159
type: ConstitutionalDescriptors
logp coefficient: 1.273
lipinski rule of5 failures: 0

3159
type: MolecularDescriptors
molecular weight: 308.3264
monoisotopic mass: 308.12598
molecular volume: 279.8
nrotb: 6
molecular formula: C16H20O6

3164
type: UniqueIdentifiers
nubbe id: 427
iupac name: (2Z,4Z)-7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,4-dien-1-one
inchi: 1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-2,4,8-10,13H,3,5-7,11-12,14H2/b2-1-,8-4-
inchikey: IODPUHWFWZSHCM-LPPWNFKZSA-N

3164
type: TopologicalDescriptors
tpsa: 38.777

3164
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

3164
type: ConstitutionalDescriptors
logp coefficient: 3.317
lipinski rule of5 failures: 0

3164
type: MolecularDescriptors
molecular weight: 299.3642
monoisotopic mass: 299.15213
molecular volume: 284.543
nrotb: 5
molecular formula: C18H21NO3

3165
type: UniqueIdentifiers
nubbe id: 428
iupac name: [(1S,3R,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,19,21,24-tetrakis(acetyloxy)-22,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate
inchi: 1S/C36H45NO17/c1-15-16(2)31(44)53-29-26(49-18(4)39)30(52-21(7)42)35(14-47-17(3)38)28(51-20(6)41)25(43)23-27(50-19(5)40)36(35,34(29,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,25-30,43,46H,13-14H2,1-9H3/t15?,16?,23-,25+,26+,27-,28-,29+,30+,33+,34+,35-,36+/m1/s1
inchikey: NLOQRURWORDOGK-FFSUENBLSA-N

3165
type: TopologicalDescriptors
tpsa: 246.717

3165
type: ElectronicDescriptors
h bond acceptor count: 18
h bond donor count: 2

3165
type: ConstitutionalDescriptors
logp coefficient: 1.865
lipinski rule of5 failures: 2

3165
type: MolecularDescriptors
molecular weight: 763.739
monoisotopic mass: 763.26874
molecular volume: 657.434
nrotb: 11
molecular formula: C36H45NO17

3166
type: UniqueIdentifiers
nubbe id: 429
iupac name: (1S,3R,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl pyridine-3-carboxylate
inchi: 1S/C42H48N2O18/c1-19-20(2)36(50)61-33-31(56-22(4)46)35(59-25(7)49)41(18-54-21(3)45)34(58-24(6)48)30(60-37(51)26-12-10-14-43-16-26)28-32(57-23(5)47)42(41,40(33,9)53)62-39(28,8)17-55-38(52)27-13-11-15-44-29(19)27/h10-16,19-20,28,30-35,53H,17-18H2,1-9H3/t19?,20?,28-,30+,31+,32-,33+,34-,35+,39+,40+,41-,42+/m1/s1
inchikey: WYGMSWSZNDHDMQ-LXMBSEAXSA-N

3166
type: TopologicalDescriptors
tpsa: 265.686

3166
type: ElectronicDescriptors
h bond acceptor count: 20
h bond donor count: 1

3166
type: ConstitutionalDescriptors
logp coefficient: 2.718
lipinski rule of5 failures: 2

3166
type: MolecularDescriptors
molecular weight: 868.8331
monoisotopic mass: 868.2902
molecular volume: 744.637
nrotb: 14
molecular formula: C42H48N2O18

3172
type: UniqueIdentifiers
nubbe id: 435
iupac name: methyl (1S,4S,8R,10S,11E,14S)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0¹,¹⁰.0⁴,¹⁴]tetradeca-2,5-diene-5-carboxylate
inchi: 1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3+/t8-,10-,11+,14-,15+/m1/s1
inchikey: VFXXNAVZODKBIW-JKXVGBJFSA-N

3172
type: TopologicalDescriptors
tpsa: 71.078

3172
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 0

3172
type: ConstitutionalDescriptors
logp coefficient: -0.001
lipinski rule of5 failures: 0

3172
type: MolecularDescriptors
molecular weight: 290.2681
monoisotopic mass: 290.07904
molecular volume: 242.36
nrotb: 2
molecular formula: C15H14O6

3173
type: UniqueIdentifiers
nubbe id: 436
iupac name: methyl (1S,4S,8R,10S,11Z,14S)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0¹,¹⁰.0⁴,¹⁴]tetradeca-2,5-diene-5-carboxylate
inchi: 1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3-/t8-,10-,11+,14-,15+/m1/s1
inchikey: VFXXNAVZODKBIW-SIEBBUFOSA-N

3173
type: TopologicalDescriptors
tpsa: 71.078

3173
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 0

3173
type: ConstitutionalDescriptors
logp coefficient: -0.001
lipinski rule of5 failures: 0

3173
type: MolecularDescriptors
molecular weight: 290.2681
monoisotopic mass: 290.07904
molecular volume: 242.36
nrotb: 2
molecular formula: C15H14O6

3046
type: UniqueIdentifiers
nubbe id: 323
iupac name: (2E)-3-methanesulfonylprop-2-en-1-yl (2E)-3-phenylprop-2-enoate
inchi: 1S/C13H14O4S/c1-18(15,16)11-5-10-17-13(14)9-8-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3/b9-8+,11-5+
inchikey: XKWYWPLJJOFUCZ-SXGHKVHISA-N

3046
type: TopologicalDescriptors
tpsa: 60.447

3046
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

3046
type: ConstitutionalDescriptors
logp coefficient: 2.104
lipinski rule of5 failures: 0

3046
type: MolecularDescriptors
molecular weight: 266.313
monoisotopic mass: 266.06128
molecular volume: 231.64
nrotb: 6
molecular formula: C13H14O4S

3047
type: UniqueIdentifiers
nubbe id: 324
iupac name: 3-[13-(2H-1,3-benzodioxol-5-yl)tridecyl]-4-hydroxy-5-methylidene-2,5-dihydrofuran-2-one
inchi: 1S/C25H34O5/c1-19-24(26)21(25(27)30-19)14-12-10-8-6-4-2-3-5-7-9-11-13-20-15-16-22-23(17-20)29-18-28-22/h15-17,26H,1-14,18H2
inchikey: CRCRYZRLFQWUDJ-UHFFFAOYSA-N

3047
type: TopologicalDescriptors
tpsa: 68.907

3047
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

3047
type: ConstitutionalDescriptors
logp coefficient: 7.634
lipinski rule of5 failures: 1

3047
type: MolecularDescriptors
molecular weight: 414.5345
monoisotopic mass: 414.24063
molecular volume: 406.689
nrotb: 14
molecular formula: C25H34O5

34580
type: UniqueIdentifiers
nubbe id: 2393
iupac name: (3S)-5-[(1S,2R,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]-3-methylpentanoic acid
inchi: 1S/C20H36O3/c1-14(13-17(21)22)7-8-16-19(4)11-6-10-18(2,3)15(19)9-12-20(16,5)23/h14-16,23H,6-13H2,1-5H3,(H,21,22)/t14-,15+,16-,19+,20+/m0/s1
inchikey: KHCCSRVJJDOANA-HRYJEPKJSA-N

34580
type: TopologicalDescriptors
tpsa: 57.527

34580
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 2

34580
type: ConstitutionalDescriptors
logp coefficient: 4.742
lipinski rule of5 failures: 0

34580
type: MolecularDescriptors
molecular weight: 324.498
monoisotopic mass: 324.26645
molecular volume: 343.184
nrotb: 5
molecular formula: C20H36O3

64086
type: UniqueIdentifiers
nubbe id: 2463
iupac name: [(1S,2R,3R)-1-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol
inchi: 1S/C22H28O6/c1-25-18-6-5-13(8-19(18)26-2)22-16-10-21(28-4)20(27-3)9-14(16)7-15(11-23)17(22)12-24/h5-6,8-10,15,17,22-24H,7,11-12H2,1-4H3/t15-,17-,22-/m0/s1
inchikey: LTMZRNBMJLXRNY-YHEJKZAPSA-N

64086
type: TopologicalDescriptors
tpsa: 77.392

64086
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 2

64086
type: ConstitutionalDescriptors
logp coefficient: 2.24
lipinski rule of5 failures: 0

64086
type: MolecularDescriptors
molecular weight: 388.4541
monoisotopic mass: 388.1886
molecular volume: 363.717
nrotb: 7
molecular formula: C22H28O6

3058
type: UniqueIdentifiers
nubbe id: 335
iupac name: 2-[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetic acid
inchi: 1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6-8,10,12-14,16-18,21-23H,1,4-5H2,2H3,(H,19,20)/t7-,8+,10-,12-,13+,14-,16+,17+/m1/s1
inchikey: MQLSOVRLZHTATK-PEYNGXJCSA-N

3058
type: TopologicalDescriptors
tpsa: 172.218

3058
type: ElectronicDescriptors
h bond acceptor count: 11
h bond donor count: 5

3058
type: ConstitutionalDescriptors
logp coefficient: -1.327
lipinski rule of5 failures: 1

3058
type: MolecularDescriptors
molecular weight: 404.3659
monoisotopic mass: 404.13187
molecular volume: 344.88
nrotb: 8
molecular formula: C17H24O11

3059
type: UniqueIdentifiers
nubbe id: 336
iupac name: methyl (4aS,8S,8aS)-1-hydroxy-8-methyl-6-oxo-1H,4aH,5H,6H,8H,8aH-pyrano[3,4-c]pyran-4-carboxylate
inchi: 1S/C11H14O6/c1-5-9-6(3-8(12)17-5)7(10(13)15-2)4-16-11(9)14/h4-6,9,11,14H,3H2,1-2H3/t5-,6+,9+,11?/m0/s1
inchikey: COZKAJSKOQAWLF-SRANZBGRSA-N

3059
type: TopologicalDescriptors
tpsa: 82.072

3059
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

3059
type: ConstitutionalDescriptors
logp coefficient: 0.268
lipinski rule of5 failures: 0

3059
type: MolecularDescriptors
molecular weight: 242.2253
monoisotopic mass: 242.07904
molecular volume: 208.542
nrotb: 2
molecular formula: C11H14O6

64096
type: UniqueIdentifiers
nubbe id: 2464
iupac name: [(1S,2R,3R)-3-[(acetyloxy)methyl]-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate
inchi: 1S/C26H32O8/c1-15(27)33-13-19-9-18-11-24(31-5)25(32-6)12-20(18)26(21(19)14-34-16(2)28)17-7-8-22(29-3)23(10-17)30-4/h7-8,10-12,19,21,26H,9,13-14H2,1-6H3/t19-,21-,26-/m0/s1
inchikey: CUOAFOYIZBYIOI-ZVOVDXHFSA-N

64096
type: TopologicalDescriptors
tpsa: 89.546

64096
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 0

64096
type: ConstitutionalDescriptors
logp coefficient: 3.648
lipinski rule of5 failures: 0

64096
type: MolecularDescriptors
molecular weight: 472.5275
monoisotopic mass: 472.20972
molecular volume: 436.74
nrotb: 11
molecular formula: C26H32O8

3702
type: UniqueIdentifiers
nubbe id: 453
iupac name: 12-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecane-1,2-diol
inchi: 1S/C18H37NO3/c1-15-18(22)13-12-16(19-15)10-8-6-4-2-3-5-7-9-11-17(21)14-20/h15-22H,2-14H2,1H3/t15-,16+,17?,18-/m0/s1
inchikey: ATZALMRXHIBLKA-WFFDWFOESA-N

3702
type: TopologicalDescriptors
tpsa: 72.711

3702
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 4

3702
type: ConstitutionalDescriptors
logp coefficient: 3.478
lipinski rule of5 failures: 0

3702
type: MolecularDescriptors
molecular weight: 315.4913
monoisotopic mass: 315.27734
molecular volume: 340.544
nrotb: 12
molecular formula: C18H37NO3

3043
type: UniqueIdentifiers
nubbe id: 322
iupac name: (1R,2S,3S,4S,5R,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol
inchi: 1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7-/m0/s1
inchikey: DSCFFEYYQKSRSV-FIZWYUIZSA-N

3043
type: TopologicalDescriptors
tpsa: 110.374

3043
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 5

3043
type: ConstitutionalDescriptors
logp coefficient: -1.988
lipinski rule of5 failures: 0

3043
type: MolecularDescriptors
molecular weight: 194.1825
monoisotopic mass: 194.07904
molecular volume: 168.394
nrotb: 1
molecular formula: C7H14O6

30297
type: UniqueIdentifiers
nubbe id: 2028
iupac name: 5-methyl-2-(propan-2-yl)phenol
inchi: 1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
inchikey: MGSRCZKZVOBKFT-UHFFFAOYSA-N

30297
type: TopologicalDescriptors
tpsa: 0.0

30297
type: ElectronicDescriptors
h bond acceptor count: 0
h bond donor count: 0

30297
type: ConstitutionalDescriptors
logp coefficient: 3.802
lipinski rule of5 failures: 0

30297
type: MolecularDescriptors
molecular weight: 148.2447
monoisotopic mass: 148.1252
molecular volume: 167.115
nrotb: 1
molecular formula: C11H16

3049
type: UniqueIdentifiers
nubbe id: 326
iupac name: methyl (1'S,3S,4'aS,5'aS,10'aR)-1'-methyl-2-oxo-1,1',2,4'a,5',5'a,7',8',10',10'a-decahydrospiro[indole-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate
inchi: 1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21-/m0/s1
inchikey: JMIAZDVHNCCPDM-NWQITLLVSA-N

3049
type: TopologicalDescriptors
tpsa: 67.875

3049
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

3049
type: ConstitutionalDescriptors
logp coefficient: 2.178
lipinski rule of5 failures: 0

3049
type: MolecularDescriptors
molecular weight: 368.4263
monoisotopic mass: 368.1736
molecular volume: 333.359
nrotb: 2
molecular formula: C21H24N2O4

3050
type: UniqueIdentifiers
nubbe id: 327
iupac name: methyl (1R,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
inchi: 1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19+/m0/s1
inchikey: GRTOGORTSDXSFK-NALNUFGESA-N

3050
type: TopologicalDescriptors
tpsa: 54.568

3050
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

3050
type: ConstitutionalDescriptors
logp coefficient: 3.414
lipinski rule of5 failures: 0

3050
type: MolecularDescriptors
molecular weight: 352.4269
monoisotopic mass: 352.17868
molecular volume: 325.289
nrotb: 2
molecular formula: C21H24N2O3

3051
type: UniqueIdentifiers
nubbe id: 328
iupac name: methyl (1'S,3R,4'aS,5'aS,10'aR)-1'-methyl-2-oxo-1,1',2,4'a,5',5'a,7',8',10',10'a-decahydrospiro[indole-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate
inchi: 1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1
inchikey: JMIAZDVHNCCPDM-DAFCLMLCSA-N

3051
type: TopologicalDescriptors
tpsa: 67.875

3051
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

3051
type: ConstitutionalDescriptors
logp coefficient: 2.178
lipinski rule of5 failures: 0

3051
type: MolecularDescriptors
molecular weight: 368.4263
monoisotopic mass: 368.1736
molecular volume: 333.359
nrotb: 2
molecular formula: C21H24N2O4

3052
type: UniqueIdentifiers
nubbe id: 329
iupac name: (1'S,3S,4'aS,5'aS,10'aR)-1'-methyl-2-oxo-1,1',2,4'a,5',5'a,7',8',10',10'a-decahydrospiro[indole-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylic acid
inchi: 1S/C20H22N2O4/c1-11-13-9-22-7-6-20(15-4-2-3-5-16(15)21-19(20)25)17(22)8-12(13)14(10-26-11)18(23)24/h2-5,10-13,17H,6-9H2,1H3,(H,21,25)(H,23,24)/t11-,12-,13+,17-,20-/m0/s1
inchikey: BLXUPISDXRFTCK-KXJMRVCNSA-N

3052
type: TopologicalDescriptors
tpsa: 78.869

3052
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 2

3052
type: ConstitutionalDescriptors
logp coefficient: 1.562
lipinski rule of5 failures: 0

3052
type: MolecularDescriptors
molecular weight: 354.3997
monoisotopic mass: 354.15796
molecular volume: 315.832
nrotb: 1
molecular formula: C20H22N2O4

3053
type: UniqueIdentifiers
nubbe id: 330
iupac name: methyl (2S,3S,4S)-3-[(1S)-1-(acetyloxy)ethyl]-4-(2-methoxy-2-oxoethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
inchi: 1S/C20H30O13/c1-8(31-9(2)22)14-10(5-13(23)28-3)11(18(27)29-4)7-30-19(14)33-20-17(26)16(25)15(24)12(6-21)32-20/h7-8,10,12,14-17,19-21,24-26H,5-6H2,1-4H3/t8-,10+,12+,14+,15+,16-,17+,19-,20-/m0/s1
inchikey: GHGFDNVEGGUXDM-XDZSTEIDSA-N

3053
type: TopologicalDescriptors
tpsa: 187.529

3053
type: ElectronicDescriptors
h bond acceptor count: 13
h bond donor count: 4

3053
type: ConstitutionalDescriptors
logp coefficient: -1.229
lipinski rule of5 failures: 1

3053
type: MolecularDescriptors
molecular weight: 478.4444
monoisotopic mass: 478.16864
molecular volume: 412.595
nrotb: 11
molecular formula: C20H30O13

64110
type: UniqueIdentifiers
nubbe id: 2465
iupac name: 4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol
inchi: 1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1
inchikey: HGXBRUKMWQGOIE-AFHBHXEDSA-N

64110
type: TopologicalDescriptors
tpsa: 77.392

64110
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 2

64110
type: ConstitutionalDescriptors
logp coefficient: 2.587
lipinski rule of5 failures: 0

64110
type: MolecularDescriptors
molecular weight: 358.3851
monoisotopic mass: 358.14163
molecular volume: 319.779
nrotb: 4
molecular formula: C20H22O6

3055
type: UniqueIdentifiers
nubbe id: 332
iupac name: 2-[(3S,4S)-5-(methoxycarbonyl)-3-[(1S)-1-{[(2E)-2-methylbut-2-enoyl]oxy}ethyl]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetic acid
inchi: 1S/C22H32O13/c1-5-9(2)19(29)33-10(3)15-11(6-14(24)25)12(20(30)31-4)8-32-21(15)35-22-18(28)17(27)16(26)13(7-23)34-22/h5,8,10-11,13,15-18,21-23,26-28H,6-7H2,1-4H3,(H,24,25)/b9-5+/t10-,11+,13+,15+,16+,17-,18+,21?,22-/m0/s1
inchikey: JVEXRQAKPOSWCW-NENWDJAGSA-N

3055
type: TopologicalDescriptors
tpsa: 198.523

3055
type: ElectronicDescriptors
h bond acceptor count: 13
h bond donor count: 5

3055
type: ConstitutionalDescriptors
logp coefficient: -0.304
lipinski rule of5 failures: 2

3055
type: MolecularDescriptors
molecular weight: 504.4817
monoisotopic mass: 504.1843
molecular volume: 439.045
nrotb: 11
molecular formula: C22H32O13

3057
type: UniqueIdentifiers
nubbe id: 334
iupac name: methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate
inchi: 1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1
inchikey: AMBQHHVBBHTQBF-UOUCRYGSSA-N

3057
type: TopologicalDescriptors
tpsa: 155.147

3057
type: ElectronicDescriptors
h bond acceptor count: 10
h bond donor count: 5

3057
type: ConstitutionalDescriptors
logp coefficient: -1.255
lipinski rule of5 failures: 0

3057
type: MolecularDescriptors
molecular weight: 390.3823
monoisotopic mass: 390.1526
molecular volume: 337.54
nrotb: 5
molecular formula: C17H26O10

64120
type: UniqueIdentifiers
nubbe id: 2466
iupac name: 4-[(1S,3aR,4S,6aR)-4-[4-(acetyloxy)-3-methoxyphenyl]-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl acetate
inchi: 1S/C24H26O8/c1-13(25)31-19-7-5-15(9-21(19)27-3)23-17-11-30-24(18(17)12-29-23)16-6-8-20(32-14(2)26)22(10-16)28-4/h5-10,17-18,23-24H,11-12H2,1-4H3/t17-,18-,23+,24+/m0/s1
inchikey: KABPASQHFAUTDF-XZUXRINTSA-N

64120
type: TopologicalDescriptors
tpsa: 89.546

64120
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 0

64120
type: ConstitutionalDescriptors
logp coefficient: 2.192
lipinski rule of5 failures: 0

64120
type: MolecularDescriptors
molecular weight: 442.4584
monoisotopic mass: 442.16278
molecular volume: 392.802
nrotb: 8
molecular formula: C24H26O8

3060
type: UniqueIdentifiers
nubbe id: 337
iupac name: 2-[(2S,4S)-3-[(1S)-1-(acetyloxy)ethyl]-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetic acid
inchi: 1S/C19H28O13/c1-7(30-8(2)21)13-9(4-12(22)23)10(17(27)28-3)6-29-18(13)32-19-16(26)15(25)14(24)11(5-20)31-19/h6-7,9,11,13-16,18-20,24-26H,4-5H2,1-3H3,(H,22,23)/t7-,9+,11+,13?,14+,15-,16+,18-,19-/m0/s1
inchikey: OPKOYMHTMXJHRG-DKBFPROZSA-N

3060
type: TopologicalDescriptors
tpsa: 198.523

3060
type: ElectronicDescriptors
h bond acceptor count: 13
h bond donor count: 5

3060
type: ConstitutionalDescriptors
logp coefficient: -1.537
lipinski rule of5 failures: 1

3060
type: MolecularDescriptors
molecular weight: 464.4178
monoisotopic mass: 464.15298
molecular volume: 395.067
nrotb: 10
molecular formula: C19H28O13

3167
type: UniqueIdentifiers
nubbe id: 430
inchi: 1S/C30H50O5/c1-18-9-11-25(2)13-14-27(4)19(23(25)29(18,6)35)7-8-21-26(3)15-20(33)24(34)30(16-31,17-32)22(26)10-12-28(21,27)5/h7,18,20-24,31-35H,8-17H2,1-6H3/t18-,20-,21-,22-,23+,24+,25-,26-,27-,28-,29-/m1/s1
inchikey: RLCUKXXGZYXKAF-WZMFRAHISA-N

3167
type: TopologicalDescriptors
tpsa: 101.14

3167
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 5

3167
type: ConstitutionalDescriptors
logp coefficient: 3.875
lipinski rule of5 failures: 0

3167
type: MolecularDescriptors
molecular weight: 490.715
monoisotopic mass: 490.3658
molecular volume: 493.304
nrotb: 2
molecular formula: C30H50O5

34664
type: UniqueIdentifiers
nubbe id: 2407
iupac name: methyl (1S,15R,17R,18S)-17-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
inchi: 1S/C21H26N2O3/c1-12(24)16-9-13-10-21(20(25)26-2)18-15(7-8-23(11-13)19(16)21)14-5-3-4-6-17(14)22-18/h3-6,12-13,16,19,22,24H,7-11H2,1-2H3/t12-,13+,16-,19-,21+/m0/s1
inchikey: VGDQBNXQAOYMPS-CFWLMFDNSA-N

34664
type: TopologicalDescriptors
tpsa: 65.562

34664
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 2

34664
type: ConstitutionalDescriptors
logp coefficient: 3.023
lipinski rule of5 failures: 0

34664
type: MolecularDescriptors
molecular weight: 354.4427
monoisotopic mass: 354.19434
molecular volume: 330.211
nrotb: 3
molecular formula: C21H26N2O3

3061
type: UniqueIdentifiers
nubbe id: 338
iupac name: methyl (1S,4aS,7S,7aS)-7-{[(1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carbonyloxy]methyl}-7-hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7H,7aH-cyclopenta[c]pyran-4-carboxylate
inchi: 1S/C33H46O20/c1-32(44)5-3-12-15(10-47-28(18(12)32)52-30-24(40)22(38)20(36)16(7-34)50-30)27(43)49-11-33(45)6-4-13-14(26(42)46-2)9-48-29(19(13)33)53-31-25(41)23(39)21(37)17(8-35)51-31/h4,6,9-10,12-13,16-25,28-31,34-41,44-45H,3,5,7-8,11H2,1-2H3/t12-,13-,16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,28+,29+,30+,31+,32+,33-/m1/s1
inchikey: OPUOJUNLPSQCAF-NSVCACQWSA-N

3061
type: TopologicalDescriptors
tpsa: 310.294

3061
type: ElectronicDescriptors
h bond acceptor count: 20
h bond donor count: 10

3061
type: ConstitutionalDescriptors
logp coefficient: -3.278
lipinski rule of5 failures: 3

3061
type: MolecularDescriptors
molecular weight: 762.7063
monoisotopic mass: 762.25824
molecular volume: 639.239
nrotb: 12
molecular formula: C33H46O20

3168
type: UniqueIdentifiers
nubbe id: 431
iupac name: [(2R,3R,4aR,6aR,6bS,8aR,11R,12R,12aR,14aR,14bR)-2,3-bis(acetyloxy)-4-[(acetyloxy)methyl]-12-hydroxy-6a,6b,8a,11,12,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-4-yl]methyl acetate
inchi: 1S/C38H58O9/c1-22-13-15-33(6)17-18-35(8)27(31(33)37(22,10)43)11-12-29-34(7)19-28(46-25(4)41)32(47-26(5)42)38(20-44-23(2)39,21-45-24(3)40)30(34)14-16-36(29,35)9/h11,22,28-32,43H,12-21H2,1-10H3/t22-,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-/m1/s1
inchikey: MWTMFRDDMNGKJJ-FTSPISAHSA-N

3168
type: TopologicalDescriptors
tpsa: 125.448

3168
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 1

3168
type: ConstitutionalDescriptors
logp coefficient: 6.691
lipinski rule of5 failures: 2

3168
type: MolecularDescriptors
molecular weight: 658.8617
monoisotopic mass: 658.4081
molecular volume: 639.349
nrotb: 10
molecular formula: C38H58O9

3169
type: UniqueIdentifiers
nubbe id: 432
iupac name: (1R,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
inchi: 1S/C30H48O7/c1-17-8-11-29(24(35)36)13-12-26(3)18(22(29)28(17,5)37)6-7-20-25(2)14-19(33)23(34)30(15-31,16-32)21(25)9-10-27(20,26)4/h6,17,19-23,31-34,37H,7-16H2,1-5H3,(H,35,36)/t17-,19-,20-,21-,22-,23+,25-,26-,27-,28-,29+/m1/s1
inchikey: RIFJXBJHRYLRKR-YTOUHQNPSA-N

3169
type: TopologicalDescriptors
tpsa: 138.439

3169
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 6

3169
type: ConstitutionalDescriptors
logp coefficient: 2.576
lipinski rule of5 failures: 2

3169
type: MolecularDescriptors
molecular weight: 520.6979
monoisotopic mass: 520.34
molecular volume: 503.744
nrotb: 3
molecular formula: C30H48O7

64130
type: UniqueIdentifiers
nubbe id: 2467
iupac name: 4-[(1S,3aR,4S,6aR)-4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol
inchi: 1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3/t14-,15-,20+,21+/m0/s1
inchikey: CPJKKWDCUOOTEW-VUEDXXQZSA-N

64130
type: TopologicalDescriptors
tpsa: 66.398

64130
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

64130
type: ConstitutionalDescriptors
logp coefficient: 2.894
lipinski rule of5 failures: 0

64130
type: MolecularDescriptors
molecular weight: 372.4117
monoisotopic mass: 372.1573
molecular volume: 337.307
nrotb: 5
molecular formula: C21H24O6

3171
type: UniqueIdentifiers
nubbe id: 434
iupac name: methyl 3-[(1R,5S,6S,7R,10R,11R,12S,15R)-1,2,6,15-tetramethyl-5,12-bis(prop-1-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-6-yl]propanoate
inchi: 1S/C31H50O2/c1-20(2)22-12-15-28(5)18-19-30(7)24(27(22)28)10-11-25-29(6,16-14-26(32)33-9)23(21(3)4)13-17-31(25,30)8/h22-25,27H,1,3,10-19H2,2,4-9H3/t22-,23+,24-,25-,27-,28-,29+,30-,31?/m1/s1
inchikey: QSMKZPFEDLONIK-BSXLXXROSA-N

3171
type: TopologicalDescriptors
tpsa: 26.305

3171
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 0

3171
type: ConstitutionalDescriptors
logp coefficient: 8.537
lipinski rule of5 failures: 1

3171
type: MolecularDescriptors
molecular weight: 454.7275
monoisotopic mass: 454.38107
molecular volume: 486.796
nrotb: 6
molecular formula: C31H50O2

3174
type: UniqueIdentifiers
nubbe id: 437
iupac name: (1R,2R,5R,8R,9R,10R,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl (2E)-3-phenylprop-2-enoate
inchi: 1S/C39H56O2/c1-26(2)28-18-21-36(5)24-25-38(7)29(34(28)36)15-16-31-37(6)22-20-32(35(3,4)30(37)19-23-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-14,17,28-32,34H,1,15-16,18-25H2,2-8H3/b17-14+/t28-,29+,30-,31+,32?,34+,36+,37-,38+,39+/m0/s1
inchikey: HHCSYPMWJQHCMZ-BVSVFUDQSA-N

3174
type: TopologicalDescriptors
tpsa: 26.305

3174
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 0

3174
type: ConstitutionalDescriptors
logp coefficient: 9.432
lipinski rule of5 failures: 2

3174
type: MolecularDescriptors
molecular weight: 556.8607
monoisotopic mass: 556.42804
molecular volume: 580.38
nrotb: 5
molecular formula: C39H56O2

34678
type: UniqueIdentifiers
nubbe id: 2410
iupac name: methyl (1S,12R,14R,15Z,18R)-12-[(1R,15R,17S,18S)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-5-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate
inchi: 1S/C41H50N4O3/c1-6-23-16-22-17-31-37-27(14-15-45(20-22)40(23)31)26-12-13-34(47-4)36(39(26)43-37)30-18-28-24(7-2)21-44(3)33(35(28)41(46)48-5)19-29-25-10-8-9-11-32(25)42-38(29)30/h7-13,22-23,28,30-31,33,35,40,42-43H,6,14-21H2,1-5H3/b24-7+/t22-,23+,28+,30-,31+,33+,35-,40+/m1/s1
inchikey: CTUPMYJRNOILMK-GPJCKVQFSA-N

34678
type: TopologicalDescriptors
tpsa: 73.597

34678
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 2

34678
type: ConstitutionalDescriptors
logp coefficient: 7.778
lipinski rule of5 failures: 2

34678
type: MolecularDescriptors
molecular weight: 646.8607
monoisotopic mass: 646.3883
molecular volume: 617.778
nrotb: 5
molecular formula: C41H50N4O3

3103
type: UniqueIdentifiers
nubbe id: 378
iupac name: methyl 3-(3,4,5-trimethoxyphenyl)propanoate
inchi: 1S/C13H18O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h7-8H,5-6H2,1-4H3
inchikey: KCQHYTFTCZDNMC-UHFFFAOYSA-N

3103
type: TopologicalDescriptors
tpsa: 54.007

3103
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 0

3103
type: ConstitutionalDescriptors
logp coefficient: 1.82
lipinski rule of5 failures: 0

3103
type: MolecularDescriptors
molecular weight: 254.279
monoisotopic mass: 254.11542
molecular volume: 238.813
nrotb: 7
molecular formula: C13H18O5

3175
type: UniqueIdentifiers
nubbe id: 438
iupac name: (4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl (2E)-3-phenylprop-2-enoate
inchi: 1S/C39H56O2/c1-26-18-21-36(5)24-25-38(7)29(34(36)27(26)2)15-16-31-37(6)22-20-32(35(3,4)30(37)19-23-39(31,38)8)41-33(40)17-14-28-12-10-9-11-13-28/h9-15,17,26-27,30-32,34H,16,18-25H2,1-8H3/b17-14+/t26-,27+,30+,31-,32?,34+,36-,37+,38-,39-/m1/s1
inchikey: SKSWXHZBFRPYAH-KZTKVBHMSA-N

3175
type: TopologicalDescriptors
tpsa: 26.305

3175
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 0

3175
type: ConstitutionalDescriptors
logp coefficient: 9.369
lipinski rule of5 failures: 2

3175
type: MolecularDescriptors
molecular weight: 556.8607
monoisotopic mass: 556.42804
molecular volume: 579.825
nrotb: 4
molecular formula: C39H56O2

3065
type: UniqueIdentifiers
nubbe id: 342
iupac name: 3-[(2Z)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid
inchi: 1S/C17H20O4/c1-11(2)5-4-6-12(3)9-16(19)14-10-13(17(20)21)7-8-15(14)18/h5,7-10,18H,4,6H2,1-3H3,(H,20,21)/b12-9-
inchikey: MPPGIWBJWPIEDY-XFXZXTDPSA-N

3065
type: TopologicalDescriptors
tpsa: 74.598

3065
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

3065
type: ConstitutionalDescriptors
logp coefficient: 4.809
lipinski rule of5 failures: 0

3065
type: MolecularDescriptors
molecular weight: 288.3383
monoisotopic mass: 288.13617
molecular volume: 276.166
nrotb: 6
molecular formula: C17H20O4

3078
type: UniqueIdentifiers
nubbe id: 353
iupac name: methyl 4-hydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)benzoate
inchi: 1/C13H16O4/c1-8(2)12(15)7-10-6-9(13(16)17-3)4-5-11(10)14/h4-6,12,14-15H,1,7H2,2-3H3
inchikey: ADJMAKIJBCRROI-UHFFFAOYNA-N

3078
type: TopologicalDescriptors
tpsa: 66.761

3078
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

3078
type: ConstitutionalDescriptors
logp coefficient: 2.751
lipinski rule of5 failures: 0

3078
type: MolecularDescriptors
molecular weight: 236.2637
monoisotopic mass: 236.10486
molecular volume: 222.53
nrotb: 5
molecular formula: C13H16O4

64140
type: UniqueIdentifiers
nubbe id: 2468
iupac name: 4-[(1S,3aR,4S,6aR)-4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl acetate
inchi: 1S/C23H26O7/c1-13(24)30-19-8-6-15(10-21(19)27-4)23-17-12-28-22(16(17)11-29-23)14-5-7-18(25-2)20(9-14)26-3/h5-10,16-17,22-23H,11-12H2,1-4H3/t16-,17-,22+,23+/m0/s1
inchikey: FGPFMACOBGPDPV-ZCVTWQBDSA-N

64140
type: TopologicalDescriptors
tpsa: 72.475

64140
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 0

64140
type: ConstitutionalDescriptors
logp coefficient: 2.697
lipinski rule of5 failures: 0

64140
type: MolecularDescriptors
molecular weight: 414.4483
monoisotopic mass: 414.16785
molecular volume: 373.819
nrotb: 7
molecular formula: C23H26O7

3081
type: UniqueIdentifiers
nubbe id: 356
iupac name: methyl 2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-carboxylate
inchi: 1S/C13H14O4/c1-13(2)7-10(14)9-6-8(12(15)16-3)4-5-11(9)17-13/h4-6H,7H2,1-3H3
inchikey: PWXLOONQXYGPGC-UHFFFAOYSA-N

3081
type: TopologicalDescriptors
tpsa: 52.61

3081
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

3081
type: ConstitutionalDescriptors
logp coefficient: 2.557
lipinski rule of5 failures: 0

3081
type: MolecularDescriptors
molecular weight: 234.2479
monoisotopic mass: 234.0892
molecular volume: 212.127
nrotb: 2
molecular formula: C13H14O4

4228
type: UniqueIdentifiers
nubbe id: 663
iupac name: 4-methoxy-7H-furo[3,2-g]chromen-7-one
inchi: 1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
inchikey: BGEBZHIAGXMEMV-UHFFFAOYSA-N

4228
type: TopologicalDescriptors
tpsa: 52.585

4228
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

4228
type: ConstitutionalDescriptors
logp coefficient: 2.276
lipinski rule of5 failures: 0

4228
type: MolecularDescriptors
molecular weight: 216.1895
monoisotopic mass: 216.04225
molecular volume: 179.692
nrotb: 1
molecular formula: C12H8O4

4230
type: UniqueIdentifiers
nubbe id: 664
iupac name: (1R,4R,5R,6R,8R)-4-hydroxy-2-(hydroxymethyl)-8-methyl-9-oxo-11-oxatricyclo[6.2.1.0¹,⁵]undec-2-en-6-yl (2Z)-2-methylbut-2-enoate
inchi: 1S/C17H22O6/c1-4-9(2)15(21)22-12-6-16(3)13(20)7-17(23-16)10(8-18)5-11(19)14(12)17/h4-5,11-12,14,18-19H,6-8H2,1-3H3/b9-4-/t11-,12-,14-,16-,17+/m1/s1
inchikey: CTKLVKWVJNHUGO-XSSGHBCLSA-N

4230
type: TopologicalDescriptors
tpsa: 93.066

4230
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 2

4230
type: ConstitutionalDescriptors
logp coefficient: 0.926
lipinski rule of5 failures: 0

4230
type: MolecularDescriptors
molecular weight: 322.353
monoisotopic mass: 322.14163
molecular volume: 290.494
nrotb: 4
molecular formula: C17H22O6

11629
type: UniqueIdentifiers
nubbe id: 1456
iupac name: (3S)-22-hydroxy-6,7-dimethoxy-18,18-dimethyl-10,13,17-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),4,6,8,14,16(21),19-heptaen-2-one
inchi: 1S/C23H22O7/c1-23(2)6-5-11-14(30-23)9-17-20(21(11)24)22(25)19-12-7-15(26-3)16(27-4)8-13(12)28-10-18(19)29-17/h5-9,18-19,24H,10H2,1-4H3/t18?,19-/m0/s1
inchikey: MTTUVGLGBORPBI-GGYWPGCISA-N

11629
type: TopologicalDescriptors
tpsa: 83.469

11629
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 1

11629
type: ConstitutionalDescriptors
logp coefficient: 3.292
lipinski rule of5 failures: 0

11629
type: MolecularDescriptors
molecular weight: 410.4166
monoisotopic mass: 410.13657
molecular volume: 355.473
nrotb: 2
molecular formula: C23H22O7

11631
type: UniqueIdentifiers
nubbe id: 1457
iupac name: 17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]docosa-1(14),3,5,9,11,15,17,19-octaen-13-one
inchi: 1S/C23H20O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10H,11H2,1-4H3
inchikey: NGQVFILFHVPLFE-UHFFFAOYSA-N

11631
type: TopologicalDescriptors
tpsa: 67.147

11631
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 0

11631
type: ConstitutionalDescriptors
logp coefficient: 4.421
lipinski rule of5 failures: 0

11631
type: MolecularDescriptors
molecular weight: 392.4013
monoisotopic mass: 392.12598
molecular volume: 341.217
nrotb: 2
molecular formula: C23H20O6

34623
type: UniqueIdentifiers
nubbe id: 2401
iupac name: (3S)-3-(2,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
inchi: 1S/C17H18O4/c1-19-14-5-6-15(17(9-14)20-2)12-7-11-3-4-13(18)8-16(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3/t12-/m1/s1
inchikey: TUXCLJQCYVCGDW-GFCCVEGCSA-N

34623
type: TopologicalDescriptors
tpsa: 47.93

34623
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

34623
type: ConstitutionalDescriptors
logp coefficient: 3.12
lipinski rule of5 failures: 0

34623
type: MolecularDescriptors
molecular weight: 286.3224
monoisotopic mass: 286.1205
molecular volume: 263.136
nrotb: 3
molecular formula: C17H18O4

11634
type: UniqueIdentifiers
nubbe id: 1458
iupac name: 11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]docosa-1(14),3,5,9,11,15,17,19-octaen-13-one
inchi: 1S/C23H20O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,24H,10H2,1-4H3
inchikey: HDDUSYQWBVKRGV-UHFFFAOYSA-N

11634
type: TopologicalDescriptors
tpsa: 87.375

11634
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 1

11634
type: ConstitutionalDescriptors
logp coefficient: 4.13
lipinski rule of5 failures: 0

11634
type: MolecularDescriptors
molecular weight: 408.4007
monoisotopic mass: 408.1209
molecular volume: 349.235
nrotb: 2
molecular formula: C23H20O7

34505
type: UniqueIdentifiers
nubbe id: 2384
iupac name: 5,6-dimethoxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
inchi: 1/C21H32O2/c1-13(2)16-12-14-9-10-17-15(8-7-11-21(17,3)4)18(14)20(23-6)19(16)22-5/h12-13,15,17H,7-11H2,1-6H3
inchikey: BZXWGVDEEXLGAZ-UHFFFAOYNA-N

34505
type: TopologicalDescriptors
tpsa: 18.468

34505
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 0

34505
type: ConstitutionalDescriptors
logp coefficient: 5.839
lipinski rule of5 failures: 1

34505
type: MolecularDescriptors
molecular weight: 316.4776
monoisotopic mass: 316.24023
molecular volume: 330.691
nrotb: 3
molecular formula: C21H32O2

63996
type: UniqueIdentifiers
nubbe id: 2454
iupac name: (2R,3R)-4-(acetyloxy)-2,3-bis({[4-(acetyloxy)-3-methoxyphenyl]methyl})butyl acetate
inchi: 1S/C28H34O10/c1-17(29)35-15-23(11-21-7-9-25(37-19(3)31)27(13-21)33-5)24(16-36-18(2)30)12-22-8-10-26(38-20(4)32)28(14-22)34-6/h7-10,13-14,23-24H,11-12,15-16H2,1-6H3/t23-,24-/m0/s1
inchikey: APTNLHJOYOLQJB-ZEQRLZLVSA-N

63996
type: TopologicalDescriptors
tpsa: 123.688

63996
type: ElectronicDescriptors
h bond acceptor count: 10
h bond donor count: 0

63996
type: ConstitutionalDescriptors
logp coefficient: 3.089
lipinski rule of5 failures: 1

63996
type: MolecularDescriptors
molecular weight: 530.5636
monoisotopic mass: 530.2152
molecular volume: 485.523
nrotb: 17
molecular formula: C28H34O10

10811
type: UniqueIdentifiers
nubbe id: 1336
iupac name: 21-methyl-3,13,21-triazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one
inchi: 1/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3
inchikey: TXDUTHBFYKGSAH-UHFFFAOYNA-N

10811
type: TopologicalDescriptors
tpsa: 39.338

10811
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

10811
type: ConstitutionalDescriptors
logp coefficient: 2.819
lipinski rule of5 failures: 0

10811
type: MolecularDescriptors
molecular weight: 303.3578
monoisotopic mass: 303.13718
molecular volume: 274.29
nrotb: 0
molecular formula: C19H17N3O

2775
type: UniqueIdentifiers
nubbe id: 76
iupac name: (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol
inchi: 1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
inchikey: SGNBVLSWZMBQTH-PODYLUTMSA-N

2775
type: TopologicalDescriptors
tpsa: 20.228

2775
type: ElectronicDescriptors
h bond acceptor count: 1
h bond donor count: 1

2775
type: ConstitutionalDescriptors
logp coefficient: 8.305
lipinski rule of5 failures: 1

2775
type: MolecularDescriptors
molecular weight: 400.6801
monoisotopic mass: 400.3705
molecular volume: 439.715
nrotb: 5
molecular formula: C28H48O

11636
type: UniqueIdentifiers
nubbe id: 1459
iupac name: 22-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]docosa-1(14),3,5,9,11,15,17,19-octaen-13-one
inchi: 1/C23H20O7/c1-23(2)8-7-11-14(30-23)6-5-12-19(24)18-13-9-16(26-3)17(27-4)10-15(13)28-22(25)21(18)29-20(11)12/h5-10,22,25H,1-4H3
inchikey: MOMKOGNUPUNXPC-UHFFFAOYNA-N

11636
type: TopologicalDescriptors
tpsa: 87.375

11636
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 1

11636
type: ConstitutionalDescriptors
logp coefficient: 3.764
lipinski rule of5 failures: 0

11636
type: MolecularDescriptors
molecular weight: 408.4007
monoisotopic mass: 408.1209
molecular volume: 349.26
nrotb: 2
molecular formula: C23H20O7

11475
type: UniqueIdentifiers
nubbe id: 1431
inchi: 1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h22-24,31H,9-19H2,1-8H3/t22?,23?,24-,27+,28+,29+,30-/m0/s1
inchikey: MCSMMGJCXCBSKD-KTLHYBCNSA-N

11475
type: TopologicalDescriptors
tpsa: 20.228

11475
type: ElectronicDescriptors
h bond acceptor count: 1
h bond donor count: 1

11475
type: ConstitutionalDescriptors
logp coefficient: 7.862
lipinski rule of5 failures: 1

11475
type: MolecularDescriptors
molecular weight: 426.7174
monoisotopic mass: 426.38617
molecular volume: 460.673
nrotb: 0
molecular formula: C30H50O

11627
type: UniqueIdentifiers
nubbe id: 1455
iupac name: (14S)-11,14-dihydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]docosa-3,5,9,11,15,17,19-heptaen-13-one
inchi: 1S/C23H22O8/c1-22(2)6-5-11-14(31-22)8-13(24)19-20(11)30-18-10-29-15-9-17(28-4)16(27-3)7-12(15)23(18,26)21(19)25/h5-9,18,24,26H,10H2,1-4H3/t18?,23-/m0/s1
inchikey: OFLCPNIRDVOOEZ-IMMUGOHXSA-N

11627
type: TopologicalDescriptors
tpsa: 103.697

11627
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 2

11627
type: ConstitutionalDescriptors
logp coefficient: 2.925
lipinski rule of5 failures: 0

11627
type: MolecularDescriptors
molecular weight: 426.416
monoisotopic mass: 426.13147
molecular volume: 363.167
nrotb: 2
molecular formula: C23H22O8

64152
type: UniqueIdentifiers
nubbe id: 2469
iupac name: (2R,3R)-2-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol
inchi: 1S/C21H28O6/c1-25-19-7-5-15(11-21(19)27-3)9-17(13-23)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h4-7,10-11,16-17,22-24H,8-9,12-13H2,1-3H3/t16-,17-/m0/s1
inchikey: QOOLUDONRDSQAX-IRXDYDNUSA-N

64152
type: TopologicalDescriptors
tpsa: 88.386

64152
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 3

64152
type: ConstitutionalDescriptors
logp coefficient: 2.383
lipinski rule of5 failures: 0

64152
type: MolecularDescriptors
molecular weight: 376.4434
monoisotopic mass: 376.1886
molecular volume: 357.005
nrotb: 10
molecular formula: C21H28O6

64162
type: UniqueIdentifiers
nubbe id: 2470
iupac name: (2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butane-1,4-diol
inchi: 1S/C22H30O6/c1-25-19-7-5-15(11-21(19)27-3)9-17(13-23)18(14-24)10-16-6-8-20(26-2)22(12-16)28-4/h5-8,11-12,17-18,23-24H,9-10,13-14H2,1-4H3/t17-,18-/m0/s1
inchikey: RCYOEYNMEUHMEP-ROUUACIJSA-N

64162
type: TopologicalDescriptors
tpsa: 77.392

64162
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 2

64162
type: ConstitutionalDescriptors
logp coefficient: 2.69
lipinski rule of5 failures: 0

64162
type: MolecularDescriptors
molecular weight: 390.47
monoisotopic mass: 390.20422
molecular volume: 374.533
nrotb: 11
molecular formula: C22H30O6

11713
type: UniqueIdentifiers
nubbe id: 1481
iupac name: 11-methoxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one
inchi: 1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3
inchikey: SMPZPKRDRQOOHT-UHFFFAOYSA-N

11713
type: TopologicalDescriptors
tpsa: 40.473

11713
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

11713
type: ConstitutionalDescriptors
logp coefficient: 3.855
lipinski rule of5 failures: 0

11713
type: MolecularDescriptors
molecular weight: 321.3698
monoisotopic mass: 321.1365
molecular volume: 293.67
nrotb: 1
molecular formula: C20H19NO3

11715
type: UniqueIdentifiers
nubbe id: 1482
iupac name: 4-(2-hydroxy-3,4,5-trimethoxybenzoyl)-3-(methylamino)benzene-1,2-diol
inchi: 1S/C17H19NO7/c1-18-12-8(5-6-10(19)15(12)22)13(20)9-7-11(23-2)16(24-3)17(25-4)14(9)21/h5-7,18-19,21-22H,1-4H3
inchikey: IBPJLAPGAPPOJA-UHFFFAOYSA-N

11715
type: TopologicalDescriptors
tpsa: 117.484

11715
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 4

11715
type: ConstitutionalDescriptors
logp coefficient: 1.976
lipinski rule of5 failures: 0

11715
type: MolecularDescriptors
molecular weight: 349.3353
monoisotopic mass: 349.11615
molecular volume: 304.09
nrotb: 6
molecular formula: C17H19NO7

4234
type: UniqueIdentifiers
nubbe id: 666
iupac name: 2H-chromen-2-one
inchi: 1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
inchikey: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N

4234
type: TopologicalDescriptors
tpsa: 30.211

4234
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 0

4234
type: ConstitutionalDescriptors
logp coefficient: 2.014
lipinski rule of5 failures: 0

4234
type: MolecularDescriptors
molecular weight: 146.1427
monoisotopic mass: 146.03677
molecular volume: 128.587
nrotb: 0
molecular formula: C9H6O2

64172
type: UniqueIdentifiers
nubbe id: 2471
iupac name: (2R,3R)-4-(acetyloxy)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butyl acetate
inchi: 1S/C26H34O8/c1-17(27)33-15-21(11-19-7-9-23(29-3)25(13-19)31-5)22(16-34-18(2)28)12-20-8-10-24(30-4)26(14-20)32-6/h7-10,13-14,21-22H,11-12,15-16H2,1-6H3/t21-,22-/m0/s1
inchikey: NHXZFSUHPPWVEE-VXKWHMMOSA-N

64172
type: TopologicalDescriptors
tpsa: 89.546

64172
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 0

64172
type: ConstitutionalDescriptors
logp coefficient: 4.098
lipinski rule of5 failures: 0

64172
type: MolecularDescriptors
molecular weight: 474.5434
monoisotopic mass: 474.22537
molecular volume: 447.556
nrotb: 15
molecular formula: C26H34O8

4226
type: UniqueIdentifiers
nubbe id: 662
iupac name: 7-methoxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
inchi: 1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3
inchikey: MBRLOUHOWLUMFF-UHFFFAOYSA-N

4226
type: TopologicalDescriptors
tpsa: 39.445

4226
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 0

4226
type: ConstitutionalDescriptors
logp coefficient: 3.83
lipinski rule of5 failures: 0

4226
type: MolecularDescriptors
molecular weight: 244.2857
monoisotopic mass: 244.10994
molecular volume: 231.473
nrotb: 3
molecular formula: C15H16O3

3829
type: UniqueIdentifiers
nubbe id: 512
iupac name: 3-(2H-1,3-benzodioxol-5-yl)-8-hydroxy-2H-chromen-2-one
inchi: 1S/C16H10O5/c17-12-3-1-2-10-6-11(16(18)21-15(10)12)9-4-5-13-14(7-9)20-8-19-13/h1-7,17H,8H2
inchikey: GKIIRDUXGPBBLX-UHFFFAOYSA-N

3829
type: TopologicalDescriptors
tpsa: 68.907

3829
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

3829
type: ConstitutionalDescriptors
logp coefficient: 3.36
lipinski rule of5 failures: 0

3829
type: MolecularDescriptors
molecular weight: 282.2476
monoisotopic mass: 282.05283
molecular volume: 231.943
nrotb: 1
molecular formula: C16H10O5

4148
type: UniqueIdentifiers
nubbe id: 625
iupac name: 6-hydroxy-3-(3-hydroxyphenyl)-2H-chromen-2-one
inchi: 1S/C15H10O4/c16-11-3-1-2-9(6-11)13-8-10-7-12(17)4-5-14(10)19-15(13)18/h1-8,16-17H
inchikey: YAAMYAWUZOUFBP-UHFFFAOYSA-N

4148
type: TopologicalDescriptors
tpsa: 70.667

4148
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

4148
type: ConstitutionalDescriptors
logp coefficient: 2.731
lipinski rule of5 failures: 0

4148
type: MolecularDescriptors
molecular weight: 254.2375
monoisotopic mass: 254.0579
molecular volume: 216.031
nrotb: 1
molecular formula: C15H10O4

4257
type: UniqueIdentifiers
nubbe id: 676
iupac name: (6aS)-5-chloro-6a-methyl-9-[(2R)-2-methylbutanoyl]-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6H,6aH,8H-furo[2,3-h]isochromene-6,8-dione
inchi: 1S/C23H25ClO5/c1-6-12(3)8-9-14-10-15-16(11-28-14)18-17(20(25)13(4)7-2)22(27)29-23(18,5)21(26)19(15)24/h8-13H,6-7H2,1-5H3/b9-8+/t12-,13+,23-/m0/s1
inchikey: SPBQVEOEFQCPDM-YMWLQJPLSA-N

4257
type: TopologicalDescriptors
tpsa: 73.587

4257
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 0

4257
type: ConstitutionalDescriptors
logp coefficient: 4.37
lipinski rule of5 failures: 0

4257
type: MolecularDescriptors
molecular weight: 416.895
monoisotopic mass: 416.13904
molecular volume: 372.217
nrotb: 6
molecular formula: C23H25ClO5

4259
type: UniqueIdentifiers
nubbe id: 677
iupac name: (6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-3-[(1E,3R,4R)-4-hydroxy-3-methylpent-1-en-1-yl]-6a-methyl-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-6,8-dione
inchi: 1S/C23H27ClO7/c1-10(12(3)25)6-7-14-8-15-16(9-30-14)18-17(20(27)11(2)13(4)26)22(29)31-23(18,5)21(28)19(15)24/h6-13,17-18,25-26H,1-5H3/b7-6+/t10-,11+,12-,13+,17-,18-,23+/m1/s1
inchikey: MEPQPODJTXSHEP-HETSEVKPSA-N

4259
type: TopologicalDescriptors
tpsa: 114.043

4259
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 2

4259
type: ConstitutionalDescriptors
logp coefficient: -0.896
lipinski rule of5 failures: 0

4259
type: MolecularDescriptors
molecular weight: 450.909
monoisotopic mass: 450.14453
molecular volume: 394.543
nrotb: 6
molecular formula: C23H27ClO7

4261
type: UniqueIdentifiers
nubbe id: 678
iupac name: (6aS,9R,9aS)-5-chloro-6a-methyl-9-[(2E)-2-methylbut-2-enoyl]-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-6,8-dione
inchi: 1S/C23H25ClO5/c1-6-12(3)8-9-14-10-15-16(11-28-14)18-17(20(25)13(4)7-2)22(27)29-23(18,5)21(26)19(15)24/h7-12,17-18H,6H2,1-5H3/b9-8+,13-7+/t12-,17+,18+,23-/m0/s1
inchikey: GFTHCZMPYKVNIC-GETGECRZSA-N

4261
type: TopologicalDescriptors
tpsa: 73.587

4261
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 0

4261
type: ConstitutionalDescriptors
logp coefficient: 2.68
lipinski rule of5 failures: 0

4261
type: MolecularDescriptors
molecular weight: 416.895
monoisotopic mass: 416.13904
molecular volume: 372.243
nrotb: 5
molecular formula: C23H25ClO5

4263
type: UniqueIdentifiers
nubbe id: 679
iupac name: (6aS)-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6H,6aH,8H-furo[2,3-h]isochromene-6,8-dione
inchi: 1S/C23H26O6/c1-6-12(2)7-8-16-9-15-10-18(25)23(5)20(17(15)11-28-16)19(22(27)29-23)21(26)13(3)14(4)24/h7-14,24H,6H2,1-5H3/b8-7+/t12-,13-,14+,23+/m0/s1
inchikey: HKVYPGSRVJADQC-HCSAQBBQSA-N

4263
type: TopologicalDescriptors
tpsa: 93.815

4263
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

4263
type: ConstitutionalDescriptors
logp coefficient: 2.559
lipinski rule of5 failures: 0

4263
type: MolecularDescriptors
molecular weight: 398.4489
monoisotopic mass: 398.17294
molecular volume: 366.725
nrotb: 6
molecular formula: C23H26O6

4265
type: UniqueIdentifiers
nubbe id: 680
iupac name: (2R,3S)-4-[(6aS)-6a-methyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6,8-dioxo-6H,6aH,8H-furo[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl (2S)-2-methoxy-2-phenylacetate
inchi: 1S/C32H34O8/c1-7-18(2)13-14-23-15-22-16-25(33)32(5)27(24(22)17-38-23)26(30(35)40-32)28(34)19(3)20(4)39-31(36)29(37-6)21-11-9-8-10-12-21/h8-20,29H,7H2,1-6H3/b14-13+/t18-,19-,20+,29-,32+/m0/s1
inchikey: QZJDERIUMCEBDJ-SKANTBMTSA-N

4265
type: TopologicalDescriptors
tpsa: 109.126

4265
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 0

4265
type: ConstitutionalDescriptors
logp coefficient: 4.62
lipinski rule of5 failures: 1

4265
type: MolecularDescriptors
molecular weight: 546.6076
monoisotopic mass: 546.22534
molecular volume: 500.457
nrotb: 11
molecular formula: C32H34O8

4267
type: UniqueIdentifiers
nubbe id: 681
iupac name: (2R,3S)-4-[(6aS)-6a-methyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6,8-dioxo-6H,6aH,8H-furo[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl (2R)-2-methoxy-2-phenylacetate
inchi: 1S/C32H34O8/c1-7-18(2)13-14-23-15-22-16-25(33)32(5)27(24(22)17-38-23)26(30(35)40-32)28(34)19(3)20(4)39-31(36)29(37-6)21-11-9-8-10-12-21/h8-20,29H,7H2,1-6H3/b14-13+/t18-,19-,20+,29+,32+/m0/s1
inchikey: QZJDERIUMCEBDJ-WQHCYADBSA-N

4267
type: TopologicalDescriptors
tpsa: 109.126

4267
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 0

4267
type: ConstitutionalDescriptors
logp coefficient: 4.62
lipinski rule of5 failures: 1

4267
type: MolecularDescriptors
molecular weight: 546.6076
monoisotopic mass: 546.22534
molecular volume: 500.457
nrotb: 11
molecular formula: C32H34O8

4269
type: UniqueIdentifiers
nubbe id: 682
iupac name: (11S)-9-chloro-14,15-dihydroxy-2-(3-hydroxybutan-2-yl)-11-methyl-6-[(1E,3S)-3-methylpent-1-en-1-yl]-3,5,12-trioxatetracyclo[6.5.2.0⁴,¹⁵.0¹¹,¹⁴]pentadeca-1,6,8-triene-10,13-dione
inchi: 1S/C23H27ClO8/c1-6-10(2)7-8-13-9-14-16(24)18(26)21(5)23(29)15(19(27)32-21)17(11(3)12(4)25)31-20(30-13)22(14,23)28/h7-12,20,25,28-29H,6H2,1-5H3/b8-7+/t10-,11?,12?,20?,21+,22?,23?/m0/s1
inchikey: MYEDOZFFLHARPQ-MDJFZDGJSA-N

4269
type: TopologicalDescriptors
tpsa: 122.528

4269
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 3

4269
type: ConstitutionalDescriptors
logp coefficient: 0.839
lipinski rule of5 failures: 0

4269
type: MolecularDescriptors
molecular weight: 466.909
monoisotopic mass: 466.13943
molecular volume: 397.874
nrotb: 5
molecular formula: C23H27ClO8

4273
type: UniqueIdentifiers
nubbe id: 684
iupac name: (1S,10S,12R,13R,14R,17R)-8-chloro-12-hydroxy-10,13,14-trimethyl-5-[(1E,3S)-3-methylpent-1-en-1-yl]-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione
inchi: 1S/C23H27ClO6/c1-6-11(2)7-8-14-9-15-16(10-28-14)17-18-21(26)29-13(4)12(3)23(18,27)30-22(17,5)20(25)19(15)24/h7-13,17-18,27H,6H2,1-5H3/b8-7+/t11-,12+,13+,17+,18-,22-,23+/m0/s1
inchikey: VFAOIGZBHFMFIU-XSKLMDGHSA-N

4273
type: TopologicalDescriptors
tpsa: 85.978

4273
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

4273
type: ConstitutionalDescriptors
logp coefficient: 4.115
lipinski rule of5 failures: 0

4273
type: MolecularDescriptors
molecular weight: 434.91
monoisotopic mass: 434.14963
molecular volume: 382.162
nrotb: 3
molecular formula: C23H27ClO6

4275
type: UniqueIdentifiers
nubbe id: 685
iupac name: (6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-6,8-dione
inchi: 1S/C23H27ClO6/c1-6-11(2)7-8-14-9-15-16(10-29-14)18-17(20(26)12(3)13(4)25)22(28)30-23(18,5)21(27)19(15)24/h7-13,17-18,25H,6H2,1-5H3/b8-7+/t11-,12-,13-,17+,18+,23-/m0/s1
inchikey: DLQPRUDQTOCNPH-FLWIEKMGSA-N

4275
type: TopologicalDescriptors
tpsa: 93.815

4275
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

4275
type: ConstitutionalDescriptors
logp coefficient: 1.714
lipinski rule of5 failures: 0

4275
type: MolecularDescriptors
molecular weight: 434.91
monoisotopic mass: 434.14963
molecular volume: 386.499
nrotb: 6
molecular formula: C23H27ClO6

4277
type: UniqueIdentifiers
nubbe id: 686
iupac name: (1S,10S,12R,13R,14R,17R)-8-chloro-12-hydroxy-5-[(1E,3R,4R)-4-hydroxy-3-methylpent-1-en-1-yl]-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione
inchi: 1S/C23H27ClO7/c1-10(12(3)25)6-7-14-8-15-16(9-29-14)17-18-21(27)30-13(4)11(2)23(18,28)31-22(17,5)20(26)19(15)24/h6-13,17-18,25,28H,1-5H3/b7-6+/t10-,11-,12-,13-,17-,18+,22+,23-/m1/s1
inchikey: LNHWUFUMZSBRBY-YELMBXGASA-N

4277
type: TopologicalDescriptors
tpsa: 106.206

4277
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 2

4277
type: ConstitutionalDescriptors
logp coefficient: 1.505
lipinski rule of5 failures: 0

4277
type: MolecularDescriptors
molecular weight: 450.909
monoisotopic mass: 450.14453
molecular volume: 390.206
nrotb: 3
molecular formula: C23H27ClO7

34466
type: UniqueIdentifiers
nubbe id: 2375
iupac name: (11S)-12,12-dimethyl-6-(propan-2-yl)tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),6-triene-4,5-dione
inchi: 1S/C20H26O2/c1-12(2)15-10-13-7-8-17-14(6-5-9-20(17,3)4)11-16(13)19(22)18(15)21/h6,10,12,17H,5,7-9,11H2,1-4H3/t17-/m1/s1
inchikey: FSRVLCXFRSBJGH-QGZVFWFLSA-N

34466
type: TopologicalDescriptors
tpsa: 34.142

34466
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 0

34466
type: ConstitutionalDescriptors
logp coefficient: 4.743
lipinski rule of5 failures: 0

34466
type: MolecularDescriptors
molecular weight: 298.4192
monoisotopic mass: 298.19327
molecular volume: 300.739
nrotb: 1
molecular formula: C20H26O2

4253
type: UniqueIdentifiers
nubbe id: 674
iupac name: (2Z,4R,8S,9R,11R)-13-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-2-(hydroxymethyl)-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradeca-1(13),2-dien-9-yl (2Z)-2-methylbut-2-enoate
inchi: 1S/C30H32O10/c1-7-13(2)28(36)39-22-11-30(6)27(35)20(10-19-24(33)14(3)8-18(16(5)32)25(19)34)26(40-30)17(12-31)9-21-23(22)15(4)29(37)38-21/h7-9,21-23,31,33-34H,4,10-12H2,1-3,5-6H3/b13-7-,17-9-/t21-,22-,23-,30-/m1/s1
inchikey: LSNAPVWIIXPAED-HKUNWGHSSA-N

4253
type: TopologicalDescriptors
tpsa: 156.67

4253
type: ElectronicDescriptors
h bond acceptor count: 10
h bond donor count: 3

4253
type: ConstitutionalDescriptors
logp coefficient: 2.525
lipinski rule of5 failures: 1

4253
type: MolecularDescriptors
molecular weight: 552.5691
monoisotopic mass: 552.1995
molecular volume: 488.638
nrotb: 7
molecular formula: C30H32O10

4595
type: UniqueIdentifiers
nubbe id: 834
iupac name: (6aS)-5-chloro-6a-methyl-9-[(2E)-2-methylbut-2-enoyl]-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6H,6aH,8H-furo[2,3-h]isochromene-6,8-dione
inchi: 1S/C23H23ClO5/c1-6-12(3)8-9-14-10-15-16(11-28-14)18-17(20(25)13(4)7-2)22(27)29-23(18,5)21(26)19(15)24/h7-12H,6H2,1-5H3/b9-8+,13-7+/t12-,23-/m0/s1
inchikey: XEBNYZYYHZZSJR-IIWQDEIUSA-N

4595
type: TopologicalDescriptors
tpsa: 73.587

4595
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 0

4595
type: ConstitutionalDescriptors
logp coefficient: 4.188
lipinski rule of5 failures: 0

4595
type: MolecularDescriptors
molecular weight: 414.879
monoisotopic mass: 414.1234
molecular volume: 366.004
nrotb: 5
molecular formula: C23H23ClO5

4597
type: UniqueIdentifiers
nubbe id: 835
iupac name: (6aS)-5-chloro-9-[(2R,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6H,6aH,8H-furo[2,3-h]isochromene-6,8-dione
inchi: 1S/C23H25ClO6/c1-6-11(2)7-8-14-9-15-16(10-29-14)18-17(20(26)12(3)13(4)25)22(28)30-23(18,5)21(27)19(15)24/h7-13,25H,6H2,1-5H3/b8-7+/t11-,12+,13+,23-/m0/s1
inchikey: HWSQVPGTQUYLEQ-LYUOGRNPSA-N

4597
type: TopologicalDescriptors
tpsa: 93.815

4597
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

4597
type: ConstitutionalDescriptors
logp coefficient: 3.223
lipinski rule of5 failures: 0

4597
type: MolecularDescriptors
molecular weight: 432.894
monoisotopic mass: 432.13397
molecular volume: 380.261
nrotb: 6
molecular formula: C23H25ClO6

34474
type: UniqueIdentifiers
nubbe id: 2377
iupac name: (8S)-14,15-dimethoxy-7,7-dimethyl-13-(propan-2-yl)tricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,12,14-tetraene
inchi: 1S/C22H32O2/c1-14(2)17-12-15-9-10-19-16(8-7-11-22(19,3)4)13-18(15)21(24-6)20(17)23-5/h8,12,14,19H,7,9-11,13H2,1-6H3/t19-/m1/s1
inchikey: QXHAKXGZUGCVJD-LJQANCHMSA-N

34474
type: TopologicalDescriptors
tpsa: 18.468

34474
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 0

34474
type: ConstitutionalDescriptors
logp coefficient: 6.238
lipinski rule of5 failures: 1

34474
type: MolecularDescriptors
molecular weight: 328.4883
monoisotopic mass: 328.24023
molecular volume: 341.28
nrotb: 3
molecular formula: C22H32O2

10870
type: UniqueIdentifiers
nubbe id: 1344
iupac name: {7-methoxy-2,2-dimethyl-5-oxo-2H,5H,6H-pyrano[3,2-c]quinolin-6-yl}methyl acetate
inchi: 1S/C18H19NO5/c1-11(20)23-10-19-15-12(6-5-7-14(15)22-4)16-13(17(19)21)8-9-18(2,3)24-16/h5-9H,10H2,1-4H3
inchikey: WDZBPZQGNZNXOD-UHFFFAOYSA-N

10870
type: TopologicalDescriptors
tpsa: 66.778

10870
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 0

10870
type: ConstitutionalDescriptors
logp coefficient: 3.177
lipinski rule of5 failures: 0

10870
type: MolecularDescriptors
molecular weight: 329.3472
monoisotopic mass: 329.1263
molecular volume: 294.448
nrotb: 4
molecular formula: C18H19NO5

33712
type: UniqueIdentifiers
nubbe id: 2278
iupac name: benzyl 2,6-dihydroxybenzoate
inchi: 1S/C14H12O4/c15-11-7-4-8-12(16)13(11)14(17)18-9-10-5-2-1-3-6-10/h1-8,15-16H,9H2
inchikey: UONCJNZKQVIGHS-UHFFFAOYSA-N

33712
type: TopologicalDescriptors
tpsa: 66.761

33712
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

33712
type: ConstitutionalDescriptors
logp coefficient: 3.245
lipinski rule of5 failures: 0

33712
type: MolecularDescriptors
molecular weight: 244.2427
monoisotopic mass: 244.07356
molecular volume: 216.258
nrotb: 4
molecular formula: C14H12O4

10872
type: UniqueIdentifiers
nubbe id: 1345
iupac name: 7-methoxy-2,2-dimethyl-2H,5H,6H-pyrano[3,2-c]quinolin-5-one
inchi: 1S/C15H15NO3/c1-15(2)8-7-10-13(19-15)9-5-4-6-11(18-3)12(9)16-14(10)17/h4-8H,1-3H3,(H,16,17)
inchikey: YBYSRJYNHOVUKM-UHFFFAOYSA-N

10872
type: TopologicalDescriptors
tpsa: 51.33

10872
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

10872
type: ConstitutionalDescriptors
logp coefficient: 2.603
lipinski rule of5 failures: 0

10872
type: MolecularDescriptors
molecular weight: 257.2845
monoisotopic mass: 257.1052
molecular volume: 232.735
nrotb: 1
molecular formula: C15H15NO3

10814
type: UniqueIdentifiers
nubbe id: 1337
iupac name: 7-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2H-chromen-2-one
inchi: 1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+
inchikey: RSDDHGSKLOSQFK-RVDMUPIBSA-N

10814
type: TopologicalDescriptors
tpsa: 39.445

10814
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 0

10814
type: ConstitutionalDescriptors
logp coefficient: 5.568
lipinski rule of5 failures: 1

10814
type: MolecularDescriptors
molecular weight: 298.3762
monoisotopic mass: 298.1569
molecular volume: 292.493
nrotb: 6
molecular formula: C19H22O3

10819
type: UniqueIdentifiers
nubbe id: 1338
iupac name: 4,7-dimethyl-1-(propan-2-yl)-1,2-dihydronaphthalene
inchi: 1/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3
inchikey: CUUMXRBKJIDIAY-UHFFFAOYNA-N

10819
type: TopologicalDescriptors
tpsa: 0.0

10819
type: ElectronicDescriptors
h bond acceptor count: 0
h bond donor count: 0

10819
type: ConstitutionalDescriptors
logp coefficient: 4.145
lipinski rule of5 failures: 0

10819
type: MolecularDescriptors
molecular weight: 200.3193
monoisotopic mass: 200.1565
molecular volume: 217.32
nrotb: 1
molecular formula: C15H20

64182
type: UniqueIdentifiers
nubbe id: 2472
iupac name: (2R,3R)-4-(acetyloxy)-2-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-3-[(3,4-dimethoxyphenyl)methyl]butyl acetate
inchi: 1S/C27H34O9/c1-17(28)34-15-22(11-20-7-9-24(31-4)26(13-20)32-5)23(16-35-18(2)29)12-21-8-10-25(36-19(3)30)27(14-21)33-6/h7-10,13-14,22-23H,11-12,15-16H2,1-6H3/t22-,23-/m0/s1
inchikey: BLNCFADYDWRVJH-GOTSBHOMSA-N

64182
type: TopologicalDescriptors
tpsa: 106.617

64182
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 0

64182
type: ConstitutionalDescriptors
logp coefficient: 3.594
lipinski rule of5 failures: 1

64182
type: MolecularDescriptors
molecular weight: 502.5535
monoisotopic mass: 502.22028
molecular volume: 466.539
nrotb: 16
molecular formula: C27H34O9

10719
type: UniqueIdentifiers
nubbe id: 1304
iupac name: (2S,3S)-1-(2H-1,3-benzodioxol-5-yl)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutan-1-one
inchi: 1S/C20H22O5/c1-12(8-14-4-6-16(21)18(9-14)23-3)13(2)20(22)15-5-7-17-19(10-15)25-11-24-17/h4-7,9-10,12-13,21H,8,11H2,1-3H3/t12-,13-/m0/s1
inchikey: ZKPRUPNPBRCANP-STQMWFEESA-N

10719
type: TopologicalDescriptors
tpsa: 65.001

10719
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

10719
type: ConstitutionalDescriptors
logp coefficient: 3.986
lipinski rule of5 failures: 0

10719
type: MolecularDescriptors
molecular weight: 342.3857
monoisotopic mass: 342.14673
molecular volume: 315.508
nrotb: 6
molecular formula: C20H22O5

11641
type: UniqueIdentifiers
nubbe id: 1461
iupac name: 7-hydroxy-8-methoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one
inchi: 1S/C15H16O4/c1-5-15(2,3)10-8-9-6-7-11(16)13(18-4)12(9)19-14(10)17/h5-8,16H,1H2,2-4H3
inchikey: JJIFPBFUGHXSGM-UHFFFAOYSA-N

11641
type: TopologicalDescriptors
tpsa: 59.673

11641
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

11641
type: ConstitutionalDescriptors
logp coefficient: 3.25
lipinski rule of5 failures: 0

11641
type: MolecularDescriptors
molecular weight: 260.2851
monoisotopic mass: 260.10486
molecular volume: 239.507
nrotb: 3
molecular formula: C15H16O4

10784
type: UniqueIdentifiers
nubbe id: 1328
iupac name: 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one
inchi: 1/C21H22O5/c1-12(2)4-9-15-18(25-3)11-19-20(21(15)24)16(23)10-17(26-19)13-5-7-14(22)8-6-13/h4-8,11,17,22,24H,9-10H2,1-3H3
inchikey: PMQBKFKEJGCJIK-UHFFFAOYNA-N

10784
type: TopologicalDescriptors
tpsa: 75.995

10784
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 2

10784
type: ConstitutionalDescriptors
logp coefficient: 4.228
lipinski rule of5 failures: 0

10784
type: MolecularDescriptors
molecular weight: 354.3964
monoisotopic mass: 354.14673
molecular volume: 325.13
nrotb: 4
molecular formula: C21H22O5

7485
type: UniqueIdentifiers
nubbe id: 1066
iupac name: 3,13,21-triazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
inchi: 1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2
inchikey: ACVGWSKVRYFWRP-UHFFFAOYSA-N

7485
type: TopologicalDescriptors
tpsa: 50.688

7485
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

7485
type: ConstitutionalDescriptors
logp coefficient: 3.237
lipinski rule of5 failures: 0

7485
type: MolecularDescriptors
molecular weight: 287.3153
monoisotopic mass: 287.10587
molecular volume: 251.377
nrotb: 0
molecular formula: C18H13N3O

11638
type: UniqueIdentifiers
nubbe id: 1460
iupac name: 22-hydroxy-6,7-dimethoxy-18,18-dimethyl-10,13,17-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3(12),4,6,8,14,16(21),19-octaen-2-one
inchi: 1S/C23H20O7/c1-23(2)6-5-11-14(30-23)9-17-20(21(11)24)22(25)19-12-7-15(26-3)16(27-4)8-13(12)28-10-18(19)29-17/h5-9,24H,10H2,1-4H3
inchikey: OAHQAFDPMFGAMP-UHFFFAOYSA-N

11638
type: TopologicalDescriptors
tpsa: 87.375

11638
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 1

11638
type: ConstitutionalDescriptors
logp coefficient: 4.13
lipinski rule of5 failures: 0

11638
type: MolecularDescriptors
molecular weight: 408.4007
monoisotopic mass: 408.1209
molecular volume: 349.235
nrotb: 2
molecular formula: C23H20O7

11644
type: UniqueIdentifiers
nubbe id: 1462
iupac name: methyl 2-[(1R,6R,7S,8S,11S,12R)-8-(acetyloxy)-6-(furan-3-yl)-1,7,11,13,13-pentamethyl-4,14-dioxo-5,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,9,15-trien-12-yl]acetate
inchi: 1S/C29H32O9/c1-15(30)36-21-10-18-27(4)17(11-23(32)34-7)26(2,3)20(31)13-22(27)38-29(18,6)19-12-24(33)37-25(28(19,21)5)16-8-9-35-14-16/h8-10,12-14,17,21,25H,11H2,1-7H3/t17-,21-,25-,27-,28-,29-/m0/s1
inchikey: QYTJSRHOAZFDIM-FVIWNBATSA-N

11644
type: TopologicalDescriptors
tpsa: 118.36

11644
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 0

11644
type: ConstitutionalDescriptors
logp coefficient: 4.109
lipinski rule of5 failures: 1

11644
type: MolecularDescriptors
molecular weight: 524.559
monoisotopic mass: 524.20465
molecular volume: 465.594
nrotb: 6
molecular formula: C29H32O9

64192
type: UniqueIdentifiers
nubbe id: 2473
iupac name: 4-[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol
inchi: 1S/C21H26O6/c1-24-18-7-4-13(9-20(18)26-3)8-15-12-27-21(16(15)11-22)14-5-6-17(23)19(10-14)25-2/h4-7,9-10,15-16,21-23H,8,11-12H2,1-3H3/t15-,16-,21+/m0/s1
inchikey: SFMHPISSGZFAHZ-CKJXQJPGSA-N

64192
type: TopologicalDescriptors
tpsa: 77.392

64192
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 2

64192
type: ConstitutionalDescriptors
logp coefficient: 2.638
lipinski rule of5 failures: 0

64192
type: MolecularDescriptors
molecular weight: 374.4275
monoisotopic mass: 374.17294
molecular volume: 347.156
nrotb: 7
molecular formula: C21H26O6

3800
type: UniqueIdentifiers
nubbe id: 498
iupac name: 3,3-diethyl (2R,5S)-2-[4-(benzyloxy)-3,5-dimethoxyphenyl]-4-methylidene-5-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate
inchi: 1S/C35H40O11/c1-9-43-33(36)35(34(37)44-10-2)21(3)29(23-16-25(38-4)30(42-8)26(17-23)39-5)46-32(35)24-18-27(40-6)31(28(19-24)41-7)45-20-22-14-12-11-13-15-22/h11-19,29,32H,3,9-10,20H2,1-2,4-8H3/t29-,32-/m1/s1
inchikey: AOHQZMWXPXGAPG-QLWXXVCSSA-N

3800
type: TopologicalDescriptors
tpsa: 117.248

3800
type: ElectronicDescriptors
h bond acceptor count: 11
h bond donor count: 0

3800
type: ConstitutionalDescriptors
logp coefficient: 5.309
lipinski rule of5 failures: 3

3800
type: MolecularDescriptors
molecular weight: 636.6855
monoisotopic mass: 636.2571
molecular volume: 579.071
nrotb: 16
molecular formula: C35H40O11

64202
type: UniqueIdentifiers
nubbe id: 2474
iupac name: [(2S,3R,4R)-2-[4-(acetyloxy)-3-methoxyphenyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl acetate
inchi: 1S/C25H30O8/c1-15(26)31-14-20-19(10-17-6-8-21(28-3)23(11-17)29-4)13-32-25(20)18-7-9-22(33-16(2)27)24(12-18)30-5/h6-9,11-12,19-20,25H,10,13-14H2,1-5H3/t19-,20-,25+/m0/s1
inchikey: VZPHBGQRBYHTQG-ZYLNGJIFSA-N

64202
type: TopologicalDescriptors
tpsa: 89.546

64202
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 0

64202
type: ConstitutionalDescriptors
logp coefficient: 3.145
lipinski rule of5 failures: 0

64202
type: MolecularDescriptors
molecular weight: 458.5009
monoisotopic mass: 458.19406
molecular volume: 420.179
nrotb: 11
molecular formula: C25H30O8

6850
type: UniqueIdentifiers
nubbe id: 872
iupac name: 3-(2H-1,3-benzodioxol-5-yl)-6-[(E)-(thiophen-2-ylmethylidene)amino]-2H-chromen-2-one
inchi: 1S/C21H13NO4S/c23-21-17(13-3-5-19-20(10-13)25-12-24-19)9-14-8-15(4-6-18(14)26-21)22-11-16-2-1-7-27-16/h1-11H,12H2/b22-11+
inchikey: ZSBDRKDXIMXDDN-SSDVNMTOSA-N

6850
type: TopologicalDescriptors
tpsa: 61.043

6850
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 0

6850
type: ConstitutionalDescriptors
logp coefficient: 5.035
lipinski rule of5 failures: 1

6850
type: MolecularDescriptors
molecular weight: 375.397
monoisotopic mass: 375.05652
molecular volume: 309.305
nrotb: 3
molecular formula: C21H13NO4S

6852
type: UniqueIdentifiers
nubbe id: 873
iupac name: 3-(2H-1,3-benzodioxol-5-yl)-6-[(E)-(1H-indol-3-ylmethylidene)amino]-2H-chromen-2-one
inchi: 1S/C25H16N2O4/c28-25-20(15-5-7-23-24(11-15)30-14-29-23)10-16-9-18(6-8-22(16)31-25)26-12-17-13-27-21-4-2-1-3-19(17)21/h1-13,27H,14H2/b26-12+
inchikey: PCEGCDHTUXRSSA-RPPGKUMJSA-N

6852
type: TopologicalDescriptors
tpsa: 76.834

6852
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

6852
type: ConstitutionalDescriptors
logp coefficient: 5.286
lipinski rule of5 failures: 1

6852
type: MolecularDescriptors
molecular weight: 408.4055
monoisotopic mass: 408.111
molecular volume: 347.571
nrotb: 3
molecular formula: C25H16N2O4

16045
type: UniqueIdentifiers
nubbe id: 1980
iupac name: bis(prop-2-en-1-yl)trisulfane
inchi: 1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2
inchikey: UBAXRAHSPKWNCX-UHFFFAOYSA-N

16045
type: TopologicalDescriptors
tpsa: 0.0

16045
type: ElectronicDescriptors
h bond acceptor count: 0
h bond donor count: 0

16045
type: ConstitutionalDescriptors
logp coefficient: 3.126
lipinski rule of5 failures: 0

16045
type: MolecularDescriptors
molecular weight: 178.339
monoisotopic mass: 177.99446
molecular volume: 156.086
nrotb: 6
molecular formula: C6H10S3

6753
type: UniqueIdentifiers
nubbe id: 852
iupac name: (1S,4R,7R,8S,12R)-7-(3-chloroprop-1-en-2-yl)-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadec-2(10)-en-11-one
inchi: 1S/C17H21ClO4/c1-9(7-18)10-3-4-16(2)12(10)5-11-14(22-16)13-6-17(20,8-21-13)15(11)19/h10,12-13,20H,1,3-8H2,2H3/t10-,12-,13-,16+,17+/m0/s1
inchikey: ULIMJJCKZUDUCO-AWKHGQQRSA-N

6753
type: TopologicalDescriptors
tpsa: 55.767

6753
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

6753
type: ConstitutionalDescriptors
logp coefficient: 2.509
lipinski rule of5 failures: 0

6753
type: MolecularDescriptors
molecular weight: 324.799
monoisotopic mass: 324.11282
molecular volume: 283.784
nrotb: 2
molecular formula: C17H21ClO4

6836
type: UniqueIdentifiers
nubbe id: 869
iupac name: (3S,7R,8aS)-7-hydroxy-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
inchi: 1S/C11H18N2O3/c1-6(2)3-8-11(16)13-5-7(14)4-9(13)10(15)12-8/h6-9,14H,3-5H2,1-2H3,(H,12,15)/t7-,8+,9+/m1/s1
inchikey: YEHIUWVXPQQDMC-VGMNWLOBSA-N

6836
type: TopologicalDescriptors
tpsa: 69.635

6836
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 2

6836
type: ConstitutionalDescriptors
logp coefficient: -0.255
lipinski rule of5 failures: 0

6836
type: MolecularDescriptors
molecular weight: 226.2722
monoisotopic mass: 226.13174
molecular volume: 212.961
nrotb: 2
molecular formula: C11H18N2O3

6769
type: UniqueIdentifiers
nubbe id: 857
iupac name: (2R,9R,10R,14S,15R)-14-(furan-3-yl)-14-hydroxy-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,11-dien-9-yl acetate
inchi: 1S/C28H34O6/c1-16(29)34-23-14-19-24(2,3)21(30)8-10-25(19,4)18-7-11-26(5)20(27(18,23)6)13-22(31)28(26,32)17-9-12-33-15-17/h8-10,12-13,15,18-19,23,32H,7,11,14H2,1-6H3/t18?,19?,23-,25-,26-,27-,28+/m1/s1
inchikey: QXKHBVSTPRHRQV-UYVKZKAESA-N

6769
type: TopologicalDescriptors
tpsa: 93.815

6769
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

6769
type: ConstitutionalDescriptors
logp coefficient: 3.654
lipinski rule of5 failures: 0

6769
type: MolecularDescriptors
molecular weight: 466.566
monoisotopic mass: 466.23553
molecular volume: 433.803
nrotb: 3
molecular formula: C28H34O6

6812
type: UniqueIdentifiers
nubbe id: 864
iupac name: 6-amino-3-(2H-1,3-benzodioxol-5-yl)-2H-chromen-2-one
inchi: 1S/C16H11NO4/c17-11-2-4-13-10(5-11)6-12(16(18)21-13)9-1-3-14-15(7-9)20-8-19-14/h1-7H,8,17H2
inchikey: LFRXARPFKGXIHP-UHFFFAOYSA-N

6812
type: TopologicalDescriptors
tpsa: 74.702

6812
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 2

6812
type: ConstitutionalDescriptors
logp coefficient: 2.679
lipinski rule of5 failures: 0

6812
type: MolecularDescriptors
molecular weight: 281.2628
monoisotopic mass: 281.06882
molecular volume: 235.213
nrotb: 1
molecular formula: C16H11NO4

6820
type: UniqueIdentifiers
nubbe id: 865
iupac name: 3,6,9-trimethoxy-1,1,7-trimethyl-1,2-dihydrophenanthren-2-one
inchi: 1S/C20H22O4/c1-11-7-14-12(8-16(11)22-4)13-9-18(24-6)19(21)20(2,3)15(13)10-17(14)23-5/h7-10H,1-6H3
inchikey: SVSYTLDPFSIEJY-UHFFFAOYSA-N

6820
type: TopologicalDescriptors
tpsa: 44.773

6820
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

6820
type: ConstitutionalDescriptors
logp coefficient: 3.168
lipinski rule of5 failures: 0

6820
type: MolecularDescriptors
molecular weight: 326.3863
monoisotopic mass: 326.1518
molecular volume: 306.418
nrotb: 3
molecular formula: C20H22O4

6854
type: UniqueIdentifiers
nubbe id: 874
iupac name: 3-(2H-1,3-benzodioxol-5-yl)-6-[(E)-(pyridin-2-ylmethylidene)amino]-2H-chromen-2-one
inchi: 1S/C22H14N2O4/c25-22-18(14-4-6-20-21(11-14)27-13-26-20)10-15-9-16(5-7-19(15)28-22)24-12-17-3-1-2-8-23-17/h1-12H,13H2/b24-12+
inchikey: XBQISJNXMRLKFO-WYMPLXKRSA-N

6854
type: TopologicalDescriptors
tpsa: 73.935

6854
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 0

6854
type: ConstitutionalDescriptors
logp coefficient: 3.966
lipinski rule of5 failures: 0

6854
type: MolecularDescriptors
molecular weight: 370.3576
monoisotopic mass: 370.09537
molecular volume: 314.437
nrotb: 3
molecular formula: C22H14N2O4

6929
type: UniqueIdentifiers
nubbe id: 906
iupac name: 6-hydroxy-3-(hydroxymethyl)-2-methyl-3-(methylsulfanyl)-1H,2H,3H,4H,10H,10aH-piperazino[1,2-a]indole-1,4-dione
inchi: 1/C14H16N2O4S/c1-15-12(19)9-6-8-4-3-5-10(18)11(8)16(9)13(20)14(15,7-17)21-2/h3-5,9,17-18H,6-7H2,1-2H3
inchikey: HLTTVBPDCRSKFJ-UHFFFAOYNA-N

6929
type: TopologicalDescriptors
tpsa: 81.074

6929
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 2

6929
type: ConstitutionalDescriptors
logp coefficient: 0.224
lipinski rule of5 failures: 0

6929
type: MolecularDescriptors
molecular weight: 308.353
monoisotopic mass: 308.08307
molecular volume: 260.116
nrotb: 2
molecular formula: C14H16N2O4S

6963
type: UniqueIdentifiers
nubbe id: 915
iupac name: 3-(benzyloxy)-9,10-dihydroacridin-9-one
inchi: 1S/C20H15NO2/c22-20-16-8-4-5-9-18(16)21-19-12-15(10-11-17(19)20)23-13-14-6-2-1-3-7-14/h1-12H,13H2,(H,21,22)
inchikey: LQRVYGWBPZBLIC-UHFFFAOYSA-N

6963
type: TopologicalDescriptors
tpsa: 42.096

6963
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 1

6963
type: ConstitutionalDescriptors
logp coefficient: 3.409
lipinski rule of5 failures: 0

6963
type: MolecularDescriptors
molecular weight: 301.3386
monoisotopic mass: 301.1103
molecular volume: 273.191
nrotb: 3
molecular formula: C20H15NO2

10823
type: UniqueIdentifiers
nubbe id: 1339
iupac name: 6-methyl-1-methylidene-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene
inchi: 1/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,13H,4,6,8H2,1-3H3
inchikey: KFYISTOZYAKAPV-UHFFFAOYNA-N

10823
type: TopologicalDescriptors
tpsa: 0.0

10823
type: ElectronicDescriptors
h bond acceptor count: 0
h bond donor count: 0

10823
type: ConstitutionalDescriptors
logp coefficient: 4.164
lipinski rule of5 failures: 0

10823
type: MolecularDescriptors
molecular weight: 200.3193
monoisotopic mass: 200.1565
molecular volume: 217.875
nrotb: 1
molecular formula: C15H20

30349
type: UniqueIdentifiers
nubbe id: 2029
iupac name: 2-methyl-5-(propan-2-yl)phenol
inchi: 1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
inchikey: RECUKUPTGUEGMW-UHFFFAOYSA-N

30349
type: TopologicalDescriptors
tpsa: 20.228

30349
type: ElectronicDescriptors
h bond acceptor count: 1
h bond donor count: 1

30349
type: ConstitutionalDescriptors
logp coefficient: 3.815
lipinski rule of5 failures: 0

30349
type: MolecularDescriptors
molecular weight: 150.2176
monoisotopic mass: 150.10446
molecular volume: 158.572
nrotb: 1
molecular formula: C10H14O

10825
type: UniqueIdentifiers
nubbe id: 1340
iupac name: 1,6-dimethyl-4-(propan-2-yl)-1,2-dihydronaphthalene
inchi: 1/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7-10,12H,6H2,1-4H3
inchikey: YLIAZCIBLKJTKN-UHFFFAOYNA-N

10825
type: TopologicalDescriptors
tpsa: 0.0

10825
type: ElectronicDescriptors
h bond acceptor count: 0
h bond donor count: 0

10825
type: ConstitutionalDescriptors
logp coefficient: 4.303
lipinski rule of5 failures: 0

10825
type: MolecularDescriptors
molecular weight: 200.3193
monoisotopic mass: 200.1565
molecular volume: 217.32
nrotb: 1
molecular formula: C15H20

30356
type: UniqueIdentifiers
nubbe id: 2030
iupac name: 5-methyl-2-(propan-2-yl)phenyl acetate
inchi: 1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3
inchikey: WFMIUXMJJBBOGJ-UHFFFAOYSA-N

30356
type: TopologicalDescriptors
tpsa: 26.305

30356
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 0

30356
type: ConstitutionalDescriptors
logp coefficient: 2.905
lipinski rule of5 failures: 0

30356
type: MolecularDescriptors
molecular weight: 192.2542
monoisotopic mass: 192.11504
molecular volume: 195.083
nrotb: 3
molecular formula: C12H16O2

31435
type: UniqueIdentifiers
nubbe id: 2140
iupac name: 1-hexylcyclohex-1-ene
inchi: 1S/C12H22/c1-2-3-4-6-9-12-10-7-5-8-11-12/h10H,2-9,11H2,1H3
inchikey: NEFDOOJYBCQHHV-UHFFFAOYSA-N

31435
type: TopologicalDescriptors
tpsa: 0.0

31435
type: ElectronicDescriptors
h bond acceptor count: 0
h bond donor count: 0

31435
type: ConstitutionalDescriptors
logp coefficient: 5.373
lipinski rule of5 failures: 1

31435
type: MolecularDescriptors
molecular weight: 166.3031
monoisotopic mass: 166.17215
molecular volume: 196.987
nrotb: 5
molecular formula: C12H22

3949
type: UniqueIdentifiers
nubbe id: 529
iupac name: (2S,5S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-5-(3,4,5-trimethoxyphenyl)-2,5-dihydrofuran-3-carboxylic acid
inchi: 1S/C23H26O9/c1-11-18(23(25)26)21(13-7-14(27-2)19(24)15(8-13)28-3)32-20(11)12-9-16(29-4)22(31-6)17(10-12)30-5/h7-10,20-21,24H,1-6H3,(H,25,26)/t20-,21+/m1/s1
inchikey: AGMRRDMQNMUYBK-RTWAWAEBSA-N

3949
type: TopologicalDescriptors
tpsa: 112.931

3949
type: ElectronicDescriptors
h bond acceptor count: 9
h bond donor count: 2

3949
type: ConstitutionalDescriptors
logp coefficient: 2.559
lipinski rule of5 failures: 0

3949
type: MolecularDescriptors
molecular weight: 446.4471
monoisotopic mass: 446.15768
molecular volume: 393.976
nrotb: 8
molecular formula: C23H26O9

64212
type: UniqueIdentifiers
nubbe id: 2475
iupac name: 4-{[(3R,4R,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenol
inchi: 1S/C21H26O6/c1-24-18-7-5-14(10-20(18)26-3)21-16(11-22)15(12-27-21)8-13-4-6-17(23)19(9-13)25-2/h4-7,9-10,15-16,21-23H,8,11-12H2,1-3H3/t15-,16-,21+/m0/s1
inchikey: VVKJZDWKHOGKOG-CKJXQJPGSA-N

64212
type: TopologicalDescriptors
tpsa: 77.392

64212
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 2

64212
type: ConstitutionalDescriptors
logp coefficient: 2.638
lipinski rule of5 failures: 0

64212
type: MolecularDescriptors
molecular weight: 374.4275
monoisotopic mass: 374.17294
molecular volume: 347.156
nrotb: 7
molecular formula: C21H26O6

34509
type: UniqueIdentifiers
nubbe id: 2385
iupac name: 8,8-dimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-3,4-diol
inchi: 1/C19H28O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h10-11,13,15,20-21H,5-9H2,1-4H3
inchikey: JVRVYDCPTHHIGR-UHFFFAOYNA-N

34509
type: TopologicalDescriptors
tpsa: 40.456

34509
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 2

34509
type: ConstitutionalDescriptors
logp coefficient: 5.287
lipinski rule of5 failures: 1

34509
type: MolecularDescriptors
molecular weight: 288.4244
monoisotopic mass: 288.20892
molecular volume: 295.635
nrotb: 1
molecular formula: C19H28O2

6759
type: UniqueIdentifiers
nubbe id: 854
iupac name: (1S,4R,7R,8S,12R)-12-hydroxy-4-methyl-7-(prop-1-en-2-yl)-3,14-dioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadec-2(10)-en-11-one
inchi: 1S/C17H22O4/c1-9(2)10-4-5-16(3)12(10)6-11-14(21-16)13-7-17(19,8-20-13)15(11)18/h10,12-13,19H,1,4-8H2,2-3H3/t10-,12-,13-,16+,17+/m0/s1
inchikey: PDDUOBCTLLRRFF-AWKHGQQRSA-N

6759
type: TopologicalDescriptors
tpsa: 55.767

6759
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

6759
type: ConstitutionalDescriptors
logp coefficient: 2.513
lipinski rule of5 failures: 0

6759
type: MolecularDescriptors
molecular weight: 290.3542
monoisotopic mass: 290.1518
molecular volume: 270.008
nrotb: 1
molecular formula: C17H22O4

6761
type: UniqueIdentifiers
nubbe id: 855
iupac name: (3R,6R,7S)-13-hydroxy-11-methoxy-3-methyl-6-(prop-1-en-2-yl)-2-oxatricyclo[7.4.0.0³,⁷]tridec-1(9)-en-10-one
inchi: 1S/C17H24O4/c1-9(2)10-5-6-17(3)12(10)7-11-15(19)14(20-4)8-13(18)16(11)21-17/h10,12-14,18H,1,5-8H2,2-4H3/t10-,12-,13?,14?,17+/m0/s1
inchikey: HIYHCUOXLSUVIZ-AHGUWTQQSA-N

6761
type: TopologicalDescriptors
tpsa: 55.767

6761
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

6761
type: ConstitutionalDescriptors
logp coefficient: 2.581
lipinski rule of5 failures: 0

6761
type: MolecularDescriptors
molecular weight: 292.3701
monoisotopic mass: 292.16745
molecular volume: 280.933
nrotb: 2
molecular formula: C17H24O4

6824
type: UniqueIdentifiers
nubbe id: 866
iupac name: (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
inchi: 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
inchikey: PFTAWBLQPZVEMU-UKRRQHHQSA-N

6824
type: TopologicalDescriptors
tpsa: 110.374

6824
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 5

6824
type: ConstitutionalDescriptors
logp coefficient: 1.369
lipinski rule of5 failures: 0

6824
type: MolecularDescriptors
molecular weight: 290.2681
monoisotopic mass: 290.07904
molecular volume: 244.141
nrotb: 1
molecular formula: C15H14O6

6860
type: UniqueIdentifiers
nubbe id: 876
iupac name: 1-(5,7-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)propan-1-one
inchi: 1S/C25H30O5/c1-24(2)11-9-16-13-15(6-8-20(16)29-24)5-7-18(26)22-19(27)14-21-17(23(22)28)10-12-25(3,4)30-21/h6,8,13-14,27-28H,5,7,9-12H2,1-4H3
inchikey: ROJMZFPQONDKBB-UHFFFAOYSA-N

6860
type: TopologicalDescriptors
tpsa: 75.995

6860
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 2

6860
type: ConstitutionalDescriptors
logp coefficient: 6.113
lipinski rule of5 failures: 1

6860
type: MolecularDescriptors
molecular weight: 410.5027
monoisotopic mass: 410.20932
molecular volume: 386.819
nrotb: 4
molecular formula: C25H30O5

6933
type: UniqueIdentifiers
nubbe id: 907
iupac name: 5,7-dimethoxy-2H-chromen-2-one
inchi: 1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3
inchikey: NXJCRELRQHZBQA-UHFFFAOYSA-N

6933
type: TopologicalDescriptors
tpsa: 48.679

6933
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

6933
type: ConstitutionalDescriptors
logp coefficient: 2.031
lipinski rule of5 failures: 0

6933
type: MolecularDescriptors
molecular weight: 206.1947
monoisotopic mass: 206.0579
molecular volume: 179.678
nrotb: 2
molecular formula: C11H10O4

6935
type: UniqueIdentifiers
nubbe id: 908
iupac name: (1R,2R,4S,7R,8S,12S,15S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.0²,⁴.0²,⁸.0¹²,¹⁷]nonadecane-5,19-dione
inchi: 1S/C26H34O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)9-7-17(22)27)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)32-20/h8,11,13,15-17,19-20,27H,6-7,9-10,12H2,1-5H3/t15?,16?,17-,19-,20+,23+,24-,25-,26+/m0/s1
inchikey: PHTAMFNWUKAAAC-MHKPZZPRSA-N

6935
type: TopologicalDescriptors
tpsa: 89.272

6935
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

6935
type: ConstitutionalDescriptors
logp coefficient: 3.659
lipinski rule of5 failures: 0

6935
type: MolecularDescriptors
molecular weight: 442.5446
monoisotopic mass: 442.23553
molecular volume: 408.827
nrotb: 1
molecular formula: C26H34O6

6965
type: UniqueIdentifiers
nubbe id: 916
iupac name: 2-methoxy-7-nitro-9,10-dihydroacridin-9-one
inchi: 1S/C14H10N2O4/c1-20-9-3-5-13-11(7-9)14(17)10-6-8(16(18)19)2-4-12(10)15-13/h2-7H,1H3,(H,15,17)
inchikey: GHDTZAUUYUVUKM-UHFFFAOYSA-N

6965
type: TopologicalDescriptors
tpsa: 87.92

6965
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

6965
type: ConstitutionalDescriptors
logp coefficient: 1.749
lipinski rule of5 failures: 0

6965
type: MolecularDescriptors
molecular weight: 270.2402
monoisotopic mass: 270.06406
molecular volume: 224.876
nrotb: 2
molecular formula: C14H10N2O4

6967
type: UniqueIdentifiers
nubbe id: 917
iupac name: 2-nitro-9,10-dihydroacridin-9-one
inchi: 1S/C13H8N2O3/c16-13-9-3-1-2-4-11(9)14-12-6-5-8(15(17)18)7-10(12)13/h1-7H,(H,14,16)
inchikey: MJYGRUSMTCUJGK-UHFFFAOYSA-N

6967
type: TopologicalDescriptors
tpsa: 78.686

6967
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

6967
type: ConstitutionalDescriptors
logp coefficient: 1.716
lipinski rule of5 failures: 0

6967
type: MolecularDescriptors
molecular weight: 240.2142
monoisotopic mass: 240.0535
molecular volume: 199.33
nrotb: 1
molecular formula: C13H8N2O3

6969
type: UniqueIdentifiers
nubbe id: 918
iupac name: 2-(benzyloxy)-6,7-difluoro-3-methoxy-9,10-dihydroacridin-9-one
inchi: 1S/C21H15F2NO3/c1-26-19-10-18-14(8-20(19)27-11-12-5-3-2-4-6-12)21(25)13-7-15(22)16(23)9-17(13)24-18/h2-10H,11H2,1H3,(H,24,25)
inchikey: NHAFRFUIJBTGAH-UHFFFAOYSA-N

6969
type: TopologicalDescriptors
tpsa: 51.33

6969
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

6969
type: ConstitutionalDescriptors
logp coefficient: 2.257
lipinski rule of5 failures: 0

6969
type: MolecularDescriptors
molecular weight: 367.3455
monoisotopic mass: 367.102
molecular volume: 308.6
nrotb: 4
molecular formula: C21H15F2NO3

6971
type: UniqueIdentifiers
nubbe id: 919
iupac name: 2-(benzyloxy)-3-methoxy-9,10-dihydroacridin-9-one
inchi: 1S/C21H17NO3/c1-24-19-12-18-16(21(23)15-9-5-6-10-17(15)22-18)11-20(19)25-13-14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,22,23)
inchikey: RDZHLFGXOXXSLN-UHFFFAOYSA-N

6971
type: TopologicalDescriptors
tpsa: 51.33

6971
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

6971
type: ConstitutionalDescriptors
logp coefficient: 2.999
lipinski rule of5 failures: 0

6971
type: MolecularDescriptors
molecular weight: 331.3646
monoisotopic mass: 331.12085
molecular volume: 298.737
nrotb: 4
molecular formula: C21H17NO3

6973
type: UniqueIdentifiers
nubbe id: 920
iupac name: 6-(benzyloxy)-2-nitro-9,10-dihydroacridin-9-one
inchi: 1S/C20H14N2O4/c23-20-16-8-7-15(26-12-13-4-2-1-3-5-13)11-19(16)21-18-9-6-14(22(24)25)10-17(18)20/h1-11H,12H2,(H,21,23)
inchikey: PUZWEUXOEFGABN-UHFFFAOYSA-N

6973
type: TopologicalDescriptors
tpsa: 87.92

6973
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

6973
type: ConstitutionalDescriptors
logp coefficient: 3.343
lipinski rule of5 failures: 0

6973
type: MolecularDescriptors
molecular weight: 346.3362
monoisotopic mass: 346.09537
molecular volume: 296.525
nrotb: 4
molecular formula: C20H14N2O4

31145
type: UniqueIdentifiers
nubbe id: 2105
iupac name: dodec-1-ene
inchi: 1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,1,4-12H2,2H3
inchikey: CRSBERNSMYQZNG-UHFFFAOYSA-N

31145
type: TopologicalDescriptors
tpsa: 0.0

31145
type: ElectronicDescriptors
h bond acceptor count: 0
h bond donor count: 0

31145
type: ConstitutionalDescriptors
logp coefficient: 6.169
lipinski rule of5 failures: 1

31145
type: MolecularDescriptors
molecular weight: 168.319
monoisotopic mass: 168.1878
molecular volume: 208.143
nrotb: 9
molecular formula: C12H24

16049
type: UniqueIdentifiers
nubbe id: 1982
iupac name: bis(prop-2-en-1-yl)tetrasulfane
inchi: 1S/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-6H2
inchikey: RMKCQUWJDRTEHE-UHFFFAOYSA-N

16049
type: TopologicalDescriptors
tpsa: 0.0

16049
type: ElectronicDescriptors
h bond acceptor count: 0
h bond donor count: 0

16049
type: ConstitutionalDescriptors
logp coefficient: 3.626
lipinski rule of5 failures: 0

16049
type: MolecularDescriptors
molecular weight: 210.404
monoisotopic mass: 209.96654
molecular volume: 174.215
nrotb: 7
molecular formula: C6H10S4

31133
type: UniqueIdentifiers
nubbe id: 2104
iupac name: dodecane
inchi: 1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
inchikey: SNRUBQQJIBEYMU-UHFFFAOYSA-N

31133
type: TopologicalDescriptors
tpsa: 0.0

31133
type: ElectronicDescriptors
h bond acceptor count: 0
h bond donor count: 0

31133
type: ConstitutionalDescriptors
logp coefficient: 6.689
lipinski rule of5 failures: 1

31133
type: MolecularDescriptors
molecular weight: 170.3348
monoisotopic mass: 170.20345
molecular volume: 213.775
nrotb: 9
molecular formula: C12H26

31151
type: UniqueIdentifiers
nubbe id: 2106
iupac name: hexadecane
inchi: 1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
inchikey: DCAYPVUWAIABOU-UHFFFAOYSA-N

31151
type: TopologicalDescriptors
tpsa: 0.0

31151
type: ElectronicDescriptors
h bond acceptor count: 0
h bond donor count: 0

31151
type: ConstitutionalDescriptors
logp coefficient: 8.536
lipinski rule of5 failures: 1

31151
type: MolecularDescriptors
molecular weight: 226.4412
monoisotopic mass: 226.26605
molecular volume: 280.982
nrotb: 13
molecular formula: C16H34

31156
type: UniqueIdentifiers
nubbe id: 2107
iupac name: octadecane
inchi: 1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
inchikey: RZJRJXONCZWCBN-UHFFFAOYSA-N

31156
type: TopologicalDescriptors
tpsa: 0.0

31156
type: ElectronicDescriptors
h bond acceptor count: 0
h bond donor count: 0

31156
type: ConstitutionalDescriptors
logp coefficient: 9.001
lipinski rule of5 failures: 1

31156
type: MolecularDescriptors
molecular weight: 254.4943
monoisotopic mass: 254.29735
molecular volume: 314.586
nrotb: 15
molecular formula: C18H38

31161
type: UniqueIdentifiers
nubbe id: 2108
iupac name: tridecane
inchi: 1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3
inchikey: IIYFAKIEWZDVMP-UHFFFAOYSA-N

31161
type: TopologicalDescriptors
tpsa: 0.0

31161
type: ElectronicDescriptors
h bond acceptor count: 0
h bond donor count: 0

31161
type: ConstitutionalDescriptors
logp coefficient: 7.194
lipinski rule of5 failures: 1

31161
type: MolecularDescriptors
molecular weight: 184.3614
monoisotopic mass: 184.2191
molecular volume: 230.577
nrotb: 10
molecular formula: C13H28

4236
type: UniqueIdentifiers
nubbe id: 667
iupac name: (1R,4R,5R,6R,8R)-4-hydroxy-2-(hydroxymethyl)-8-methyl-9-oxo-11-oxatricyclo[6.2.1.0¹,⁵]undec-2-en-6-yl (2E)-2-methylbut-2-enoate
inchi: 1S/C17H22O6/c1-4-9(2)15(21)22-12-6-16(3)13(20)7-17(23-16)10(8-18)5-11(19)14(12)17/h4-5,11-12,14,18-19H,6-8H2,1-3H3/b9-4+/t11-,12-,14-,16-,17+/m1/s1
inchikey: CTKLVKWVJNHUGO-PQXKERBESA-N

4236
type: TopologicalDescriptors
tpsa: 93.066

4236
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 2

4236
type: ConstitutionalDescriptors
logp coefficient: 0.926
lipinski rule of5 failures: 0

4236
type: MolecularDescriptors
molecular weight: 322.353
monoisotopic mass: 322.14163
molecular volume: 290.494
nrotb: 4
molecular formula: C17H22O6

34478
type: UniqueIdentifiers
nubbe id: 2378
iupac name: (1R,8S)-3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one
inchi: 1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14?,20+/m0/s1
inchikey: XUSYGBPHQBWGAD-YFCRFVGBSA-N

34478
type: TopologicalDescriptors
tpsa: 66.761

34478
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

34478
type: ConstitutionalDescriptors
logp coefficient: 4.612
lipinski rule of5 failures: 0

34478
type: MolecularDescriptors
molecular weight: 330.418
monoisotopic mass: 330.1831
molecular volume: 312.463
nrotb: 1
molecular formula: C20H26O4

6771
type: UniqueIdentifiers
nubbe id: 858
iupac name: methyl N-[5-(propane-1-sulfinyl)-1H-1,3-benzodiazol-2-yl]carbamate
inchi: 1/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
inchikey: VXTGHWHFYNYFFV-UHFFFAOYNA-N

6771
type: TopologicalDescriptors
tpsa: 84.086

6771
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 2

6771
type: ConstitutionalDescriptors
logp coefficient: 1.151
lipinski rule of5 failures: 0

6771
type: MolecularDescriptors
molecular weight: 281.331
monoisotopic mass: 281.0834
molecular volume: 241.637
nrotb: 5
molecular formula: C12H15N3O3S

64222
type: UniqueIdentifiers
nubbe id: 2476
iupac name: [(2S,3R,4R)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methyl acetate
inchi: 1S/C25H30O8/c1-15(26)31-14-20-19(10-17-6-8-22(33-16(2)27)23(11-17)29-4)13-32-25(20)18-7-9-21(28-3)24(12-18)30-5/h6-9,11-12,19-20,25H,10,13-14H2,1-5H3/t19-,20-,25+/m0/s1
inchikey: STHQLLZVDDDCQI-ZYLNGJIFSA-N

64222
type: TopologicalDescriptors
tpsa: 89.546

64222
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 0

64222
type: ConstitutionalDescriptors
logp coefficient: 3.145
lipinski rule of5 failures: 0

64222
type: MolecularDescriptors
molecular weight: 458.5009
monoisotopic mass: 458.19406
molecular volume: 420.179
nrotb: 11
molecular formula: C25H30O8

6775
type: UniqueIdentifiers
nubbe id: 860
iupac name: methyl 2-[(1S,2S,5S,6R,10S,11S,13S,14R,16S)-6-(furan-3-yl)-10-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.1¹¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-16-yl]acetate
inchi: 1S/C27H34O8/c1-23(2)17(10-18(28)32-5)25(4)16-6-8-24(3)21(14-7-9-33-13-14)34-19(29)12-27(24,31)26(16)11-15(20(25)30)22(23)35-26/h7,9,13,15-17,21-22,31H,6,8,10-12H2,1-5H3/t15-,16+,17+,21+,22-,24+,25-,26+,27+/m1/s1
inchikey: OQQDWKJSAQRSAX-FNBFTTOZSA-N

6775
type: TopologicalDescriptors
tpsa: 112.283

6775
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 1

6775
type: ConstitutionalDescriptors
logp coefficient: 2.731
lipinski rule of5 failures: 0

6775
type: MolecularDescriptors
molecular weight: 486.5541
monoisotopic mass: 486.22537
molecular volume: 436.795
nrotb: 4
molecular formula: C27H34O8

6977
type: UniqueIdentifiers
nubbe id: 922
iupac name: 7-(benzyloxy)-2,3-difluoro-9,10-dihydroacridin-9-one
inchi: 1S/C20H13F2NO2/c21-16-9-15-19(10-17(16)22)23-18-7-6-13(8-14(18)20(15)24)25-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,23,24)
inchikey: ZMDOBVPZTVFAHZ-UHFFFAOYSA-N

6977
type: TopologicalDescriptors
tpsa: 42.096

6977
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 1

6977
type: ConstitutionalDescriptors
logp coefficient: 2.667
lipinski rule of5 failures: 0

6977
type: MolecularDescriptors
molecular weight: 337.3195
monoisotopic mass: 337.09143
molecular volume: 283.054
nrotb: 3
molecular formula: C20H13F2NO2

6858
type: UniqueIdentifiers
nubbe id: 875
iupac name: 1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}-3-(4-hydroxyphenyl)propan-1-one
inchi: 1S/C25H30O5/c1-16(2)5-4-6-17(3)7-13-20-22(28)15-23(29)24(25(20)30)21(27)14-10-18-8-11-19(26)12-9-18/h5,7-9,11-12,15,26,28-30H,4,6,10,13-14H2,1-3H3/b17-7+
inchikey: CQWUAFIQKBZOAW-REZTVBANSA-N

6858
type: TopologicalDescriptors
tpsa: 97.983

6858
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 4

6858
type: ConstitutionalDescriptors
logp coefficient: 6.545
lipinski rule of5 failures: 1

6858
type: MolecularDescriptors
molecular weight: 410.5027
monoisotopic mass: 410.20932
molecular volume: 395.032
nrotb: 9
molecular formula: C25H30O5

6863
type: UniqueIdentifiers
nubbe id: 877
iupac name: 1-(5,7-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-1-one
inchi: 1S/C25H30O5/c1-15(2)5-8-17-13-16(6-9-19(17)26)7-10-20(27)23-21(28)14-22-18(24(23)29)11-12-25(3,4)30-22/h5-6,9,13-14,26,28-29H,7-8,10-12H2,1-4H3
inchikey: TWJXTJFWKWMZRY-UHFFFAOYSA-N

6863
type: TopologicalDescriptors
tpsa: 86.989

6863
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 3

6863
type: ConstitutionalDescriptors
logp coefficient: 6.532
lipinski rule of5 failures: 1

6863
type: MolecularDescriptors
molecular weight: 410.5027
monoisotopic mass: 410.20932
molecular volume: 390.805
nrotb: 6
molecular formula: C25H30O5

6937
type: UniqueIdentifiers
nubbe id: 909
iupac name: (3R,5aS,6S,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-1H,2H,3H,4H,5aH,6H,10H,10aH-piperazino[1,2-a]indole-1,4-dione
inchi: 1S/C15H20N2O4S2/c1-16-12(20)14(22-2)7-9-5-4-6-10(19)11(9)17(14)13(21)15(16,8-18)23-3/h4-6,10-11,18-19H,7-8H2,1-3H3/t10-,11-,14+,15+/m0/s1
inchikey: OVBAGMZLGLXSBN-UOVKNHIHSA-N

6937
type: TopologicalDescriptors
tpsa: 81.074

6937
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 2

6937
type: ConstitutionalDescriptors
logp coefficient: -0.304
lipinski rule of5 failures: 0

6937
type: MolecularDescriptors
molecular weight: 356.46
monoisotopic mass: 356.08646
molecular volume: 300.72
nrotb: 3
molecular formula: C15H20N2O4S2

6975
type: UniqueIdentifiers
nubbe id: 921
iupac name: 2-(benzyloxy)-7-nitro-9,10-dihydroacridin-9-one
inchi: 1S/C20H14N2O4/c23-20-16-10-14(22(24)25)6-8-18(16)21-19-9-7-15(11-17(19)20)26-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,21,23)
inchikey: LBASFVDZEVLDQP-UHFFFAOYSA-N

6975
type: TopologicalDescriptors
tpsa: 87.92

6975
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

6975
type: ConstitutionalDescriptors
logp coefficient: 3.343
lipinski rule of5 failures: 0

6975
type: MolecularDescriptors
molecular weight: 346.3362
monoisotopic mass: 346.09537
molecular volume: 296.525
nrotb: 4
molecular formula: C20H14N2O4

10829
type: UniqueIdentifiers
nubbe id: 1342
iupac name: 5-(2-hydroxy-5-methylphenyl)-6-methylheptan-2-one
inchi: 1/C15H22O2/c1-10(2)13(7-6-12(4)16)14-9-11(3)5-8-15(14)17/h5,8-10,13,17H,6-7H2,1-4H3
inchikey: UFWXDPOVAJYDEP-UHFFFAOYNA-N

10829
type: TopologicalDescriptors
tpsa: 37.299

10829
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 1

10829
type: ConstitutionalDescriptors
logp coefficient: 3.481
lipinski rule of5 failures: 0

10829
type: MolecularDescriptors
molecular weight: 234.334
monoisotopic mass: 234.16199
molecular volume: 244.548
nrotb: 5
molecular formula: C15H22O2

10827
type: UniqueIdentifiers
nubbe id: 1341
iupac name: 1,6-dimethyl-4-(propan-2-yl)naphthalene
inchi: 1S/C15H18/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-10H,1-4H3
inchikey: VMOJIHDTVZTGDO-UHFFFAOYSA-N

10827
type: TopologicalDescriptors
tpsa: 0.0

10827
type: ElectronicDescriptors
h bond acceptor count: 0
h bond donor count: 0

10827
type: ConstitutionalDescriptors
logp coefficient: 4.961
lipinski rule of5 failures: 0

10827
type: MolecularDescriptors
molecular weight: 198.3034
monoisotopic mass: 198.14085
molecular volume: 211.107
nrotb: 1
molecular formula: C15H18

11487
type: UniqueIdentifiers
nubbe id: 1432
iupac name: (7R,8R)-4,8-dimethoxy-8-(3-methylbut-2-en-1-yl)-5H,6H,7H,8H-furo[2,3-b]quinolin-7-yl acetate
inchi: 1S/C20H25NO5/c1-12(2)8-10-20(24-5)16(26-13(3)22)7-6-14-17(23-4)15-9-11-25-19(15)21-18(14)20/h8-9,11,16H,6-7,10H2,1-5H3/t16-,20+/m1/s1
inchikey: OXMDOZHTPUDSEE-UZLBHIALSA-N

11487
type: TopologicalDescriptors
tpsa: 70.805

11487
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 0

11487
type: ConstitutionalDescriptors
logp coefficient: 4.309
lipinski rule of5 failures: 0

11487
type: MolecularDescriptors
molecular weight: 359.4162
monoisotopic mass: 359.17328
molecular volume: 334.501
nrotb: 6
molecular formula: C20H25NO5

11492
type: UniqueIdentifiers
nubbe id: 1433
iupac name: 11-methoxy-4,4-dimethyl-3,15-dioxa-17-azatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1(10),2(7),5,8,11,13,16-heptaene
inchi: 1S/C17H15NO3/c1-17(2)8-6-10-4-5-11-13(14(10)21-17)18-16-12(7-9-20-16)15(11)19-3/h4-9H,1-3H3
inchikey: DKNUDTGFZIHLPC-UHFFFAOYSA-N

11492
type: TopologicalDescriptors
tpsa: 44.5

11492
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

11492
type: ConstitutionalDescriptors
logp coefficient: 4.052
lipinski rule of5 failures: 0

11492
type: MolecularDescriptors
molecular weight: 281.3059
monoisotopic mass: 281.1052
molecular volume: 250.17
nrotb: 1
molecular formula: C17H15NO3

11500
type: UniqueIdentifiers
nubbe id: 1435
iupac name: 4,7-dimethoxy-8-(3-methylbut-2-en-1-yl)furo[2,3-b]quinoline
inchi: 1S/C18H19NO3/c1-11(2)5-6-12-15(20-3)8-7-13-16(12)19-18-14(9-10-22-18)17(13)21-4/h5,7-10H,6H2,1-4H3
inchikey: AKRYHRBWHIDIRA-UHFFFAOYSA-N

11500
type: TopologicalDescriptors
tpsa: 44.5

11500
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

11500
type: ConstitutionalDescriptors
logp coefficient: 4.689
lipinski rule of5 failures: 0

11500
type: MolecularDescriptors
molecular weight: 297.3484
monoisotopic mass: 297.1365
molecular volume: 277.871
nrotb: 4
molecular formula: C18H19NO3

64232
type: UniqueIdentifiers
nubbe id: 2477
iupac name: [(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl acetate
inchi: 1S/C24H30O7/c1-15(25)30-14-19-18(10-16-6-8-20(26-2)22(11-16)28-4)13-31-24(19)17-7-9-21(27-3)23(12-17)29-5/h6-9,11-12,18-19,24H,10,13-14H2,1-5H3/t18-,19-,24+/m0/s1
inchikey: PPIRSWOCXJSZIK-AXHZCLLHSA-N

64232
type: TopologicalDescriptors
tpsa: 72.475

64232
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 0

64232
type: ConstitutionalDescriptors
logp coefficient: 3.65
lipinski rule of5 failures: 0

64232
type: MolecularDescriptors
molecular weight: 430.4908
monoisotopic mass: 430.19916
molecular volume: 401.196
nrotb: 10
molecular formula: C24H30O7

3792
type: UniqueIdentifiers
nubbe id: 494
iupac name: 3-(2H-1,3-benzodioxol-5-yl)-6-[(E)-(1H-pyrrol-2-ylmethylidene)amino]-2H-chromen-2-one
inchi: 1S/C21H14N2O4/c24-21-17(13-3-5-19-20(10-13)26-12-25-19)9-14-8-15(4-6-18(14)27-21)23-11-16-2-1-7-22-16/h1-11,22H,12H2/b23-11+
inchikey: NCCOANBNHTWVLH-FOKLQQMPSA-N

3792
type: TopologicalDescriptors
tpsa: 76.834

3792
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

3792
type: ConstitutionalDescriptors
logp coefficient: 4.29
lipinski rule of5 failures: 0

3792
type: MolecularDescriptors
molecular weight: 358.3469
monoisotopic mass: 358.09537
molecular volume: 303.579
nrotb: 3
molecular formula: C21H14N2O4

34484
type: UniqueIdentifiers
nubbe id: 2379
iupac name: (1R,8S)-3,4-dimethoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one
inchi: 1S/C22H30O4/c1-12(2)13-10-14-15-11-16-21(3,4)8-7-9-22(16,20(23)26-15)17(14)19(25-6)18(13)24-5/h10,12,15-16H,7-9,11H2,1-6H3/t15-,16?,22+/m0/s1
inchikey: BMUVJFGCCPHXOJ-RYVCVBLFSA-N

34484
type: TopologicalDescriptors
tpsa: 44.773

34484
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

34484
type: ConstitutionalDescriptors
logp coefficient: 5.164
lipinski rule of5 failures: 1

34484
type: MolecularDescriptors
molecular weight: 358.4712
monoisotopic mass: 358.21442
molecular volume: 347.519
nrotb: 3
molecular formula: C22H30O4

34488
type: UniqueIdentifiers
nubbe id: 2380
iupac name: methyl (4aR)-5,6-dimethoxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,10a-hexahydrophenanthrene-4a-carboxylate
inchi: 1S/C23H32O4/c1-14(2)16-13-15-9-10-17-22(3,4)11-8-12-23(17,21(24)27-7)18(15)20(26-6)19(16)25-5/h9-10,13-14,17H,8,11-12H2,1-7H3/t17?,23-/m1/s1
inchikey: YSNDSABGXVFRFW-IRCUZVAFSA-N

34488
type: TopologicalDescriptors
tpsa: 44.773

34488
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

34488
type: ConstitutionalDescriptors
logp coefficient: 5.621
lipinski rule of5 failures: 1

34488
type: MolecularDescriptors
molecular weight: 372.4978
monoisotopic mass: 372.23007
molecular volume: 368.709
nrotb: 5
molecular formula: C23H32O4

6784
type: UniqueIdentifiers
nubbe id: 863
iupac name: 2,6-dimethoxy-4-(5-methoxy-3,4-dimethyloxolan-2-yl)phenol
inchi: 1/C15H22O5/c1-8-9(2)15(19-5)20-14(8)10-6-11(17-3)13(16)12(7-10)18-4/h6-9,14-16H,1-5H3
inchikey: TUWUTXXFNYPXGV-UHFFFAOYNA-N

6784
type: TopologicalDescriptors
tpsa: 57.164

6784
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

6784
type: ConstitutionalDescriptors
logp coefficient: 2.547
lipinski rule of5 failures: 0

6784
type: MolecularDescriptors
molecular weight: 282.3322
monoisotopic mass: 282.14673
molecular volume: 267.274
nrotb: 4
molecular formula: C15H22O5

7075
type: UniqueIdentifiers
nubbe id: 945
iupac name: (3aR,4R,6R,11aS)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-2H,3H,3aH,4H,5H,6H,9H,11aH-cyclodeca[b]furan-4-yl 2-methylpropanoate
inchi: 1S/C19H24O6/c1-10(2)17(21)25-15-9-19(5,23)7-6-13(20)11(3)8-14-16(15)12(4)18(22)24-14/h6-8,10,14-16,23H,4,9H2,1-3,5H3/b7-6+,11-8-/t14-,15+,16-,19-/m0/s1
inchikey: DUQSSEQKLJQACA-OKCQBWCOSA-N

7075
type: TopologicalDescriptors
tpsa: 89.909

7075
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

7075
type: ConstitutionalDescriptors
logp coefficient: 1.235
lipinski rule of5 failures: 0

7075
type: MolecularDescriptors
molecular weight: 348.3903
monoisotopic mass: 348.1573
molecular volume: 323.314
nrotb: 3
molecular formula: C19H24O6

7153
type: UniqueIdentifiers
nubbe id: 964
iupac name: 4,7-dimethoxyfuro[2,3-b]quinoline
inchi: 1S/C13H11NO3/c1-15-8-3-4-9-11(7-8)14-13-10(5-6-17-13)12(9)16-2/h3-7H,1-2H3
inchikey: TWGHMXOYRUTQOL-UHFFFAOYSA-N

7153
type: TopologicalDescriptors
tpsa: 44.5

7153
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

7153
type: ConstitutionalDescriptors
logp coefficient: 2.906
lipinski rule of5 failures: 0

7153
type: MolecularDescriptors
molecular weight: 229.2313
monoisotopic mass: 229.0739
molecular volume: 200.53
nrotb: 2
molecular formula: C13H11NO3

34217
type: UniqueIdentifiers
nubbe id: 2334
iupac name: (1R,4aR,7R,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)-decahydronaphthalen-1-ol
inchi: 1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3/t12-,13-,14-,15-/m1/s1
inchikey: DPQYOKVMVCQHMY-KBUPBQIOSA-N

34217
type: TopologicalDescriptors
tpsa: 20.228

34217
type: ElectronicDescriptors
h bond acceptor count: 1
h bond donor count: 1

34217
type: ConstitutionalDescriptors
logp coefficient: 4.242
lipinski rule of5 failures: 0

34217
type: MolecularDescriptors
molecular weight: 222.3663
monoisotopic mass: 222.19836
molecular volume: 243.857
nrotb: 1
molecular formula: C15H26O

6867
type: UniqueIdentifiers
nubbe id: 878
iupac name: 3-methoxy-2-(12-oxotridecyl)-1,4-dihydroquinolin-4-one
inchi: 1S/C23H33NO3/c1-18(25)14-10-8-6-4-3-5-7-9-11-17-21-23(27-2)22(26)19-15-12-13-16-20(19)24-21/h12-13,15-16H,3-11,14,17H2,1-2H3,(H,24,26)
inchikey: BCBKLCYXAVRVRC-UHFFFAOYSA-N

6867
type: TopologicalDescriptors
tpsa: 59.167

6867
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 1

6867
type: ConstitutionalDescriptors
logp coefficient: 5.403
lipinski rule of5 failures: 1

6867
type: MolecularDescriptors
molecular weight: 371.513
monoisotopic mass: 371.24603
molecular volume: 377.914
nrotb: 13
molecular formula: C23H33NO3

6941
type: UniqueIdentifiers
nubbe id: 910
iupac name: 3-hydroxy-1-methyl-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)piperazine-2,5-dione
inchi: 1/C17H22N2O4/c1-12(2)8-9-23-14-6-4-13(5-7-14)10-17(22)16(21)19(3)11-15(20)18-17/h4-8,22H,9-11H2,1-3H3,(H,18,20)
inchikey: ZINXBXMBDZMGJW-UHFFFAOYNA-N

6941
type: TopologicalDescriptors
tpsa: 78.869

6941
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 2

6941
type: ConstitutionalDescriptors
logp coefficient: 2.082
lipinski rule of5 failures: 0

6941
type: MolecularDescriptors
molecular weight: 318.3676
monoisotopic mass: 318.15796
molecular volume: 297.366
nrotb: 5
molecular formula: C17H22N2O4

6946
type: UniqueIdentifiers
nubbe id: 911
iupac name: (3Z,6R)-1,4-dimethyl-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methylidene)-6-(methylsulfanyl)piperazine-2,5-dione
inchi: 1S/C19H24N2O3S/c1-13(2)10-11-24-15-8-6-14(7-9-15)12-16-17(22)21(4)19(25-5)18(23)20(16)3/h6-10,12,19H,11H2,1-5H3/b16-12-/t19-/m1/s1
inchikey: QXYMNBLAEDQYLV-KVVHSQDJSA-N

6946
type: TopologicalDescriptors
tpsa: 49.852

6946
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 0

6946
type: ConstitutionalDescriptors
logp coefficient: 3.568
lipinski rule of5 failures: 0

6946
type: MolecularDescriptors
molecular weight: 360.47
monoisotopic mass: 360.15076
molecular volume: 335.118
nrotb: 5
molecular formula: C19H24N2O3S

6987
type: UniqueIdentifiers
nubbe id: 925
iupac name: (1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
inchi: 1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1
inchikey: DTGKSKDOIYIVQL-WEDXCCLWSA-N

6987
type: TopologicalDescriptors
tpsa: 20.228

6987
type: ElectronicDescriptors
h bond acceptor count: 1
h bond donor count: 1

6987
type: ConstitutionalDescriptors
logp coefficient: 2.346
lipinski rule of5 failures: 0

6987
type: MolecularDescriptors
molecular weight: 154.2493
monoisotopic mass: 154.13577
molecular volume: 165.72
nrotb: 0
molecular formula: C10H18O

4199
type: UniqueIdentifiers
nubbe id: 650
iupac name: (2Z,4R,8R,9R,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradeca-1(13),2-dien-9-yl (2Z)-2-methylbut-2-enoate
inchi: 1S/C20H22O7/c1-5-10(2)18(23)26-15-8-20(4)16(22)7-13(27-20)12(9-21)6-14-17(15)11(3)19(24)25-14/h5-7,14-15,17,21H,3,8-9H2,1-2,4H3/b10-5-,12-6-/t14-,15-,17+,20-/m1/s1
inchikey: BMVJFNLJSZHNNS-ZXRHVTAXSA-N

4199
type: TopologicalDescriptors
tpsa: 99.143

4199
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 1

4199
type: ConstitutionalDescriptors
logp coefficient: 1.09
lipinski rule of5 failures: 0

4199
type: MolecularDescriptors
molecular weight: 374.3845
monoisotopic mass: 374.13657
molecular volume: 332.287
nrotb: 4
molecular formula: C20H22O7

7190
type: UniqueIdentifiers
nubbe id: 966
iupac name: 2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-decahydronaphthalen-2-yl]propan-2-ol
inchi: 1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1
inchikey: BOPIMTNSYWYZOC-VNHYZAJKSA-N

7190
type: TopologicalDescriptors
tpsa: 20.228

7190
type: ElectronicDescriptors
h bond acceptor count: 1
h bond donor count: 1

7190
type: ConstitutionalDescriptors
logp coefficient: 4.008
lipinski rule of5 failures: 0

7190
type: MolecularDescriptors
molecular weight: 222.3663
monoisotopic mass: 222.19836
molecular volume: 243.857
nrotb: 1
molecular formula: C15H26O

7208
type: UniqueIdentifiers
nubbe id: 971
iupac name: (2E)-N-methyl-3-phenylprop-2-enamide
inchi: 1S/C10H11NO/c1-11-10(12)8-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,11,12)/b8-7+
inchikey: JNXLTSSPACJLEG-BQYQJAHWSA-N

7208
type: TopologicalDescriptors
tpsa: 29.098

7208
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 1

7208
type: ConstitutionalDescriptors
logp coefficient: 1.77
lipinski rule of5 failures: 0

7208
type: MolecularDescriptors
molecular weight: 161.2004
monoisotopic mass: 161.08406
molecular volume: 159.407
nrotb: 2
molecular formula: C10H11NO

11496
type: UniqueIdentifiers
nubbe id: 1434
iupac name: 4,4,17-trimethyl-3,15-dioxa-17-azatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1(10),2(7),5,8,12(16),13-hexaen-11-one
inchi: 1S/C17H15NO3/c1-17(2)8-6-10-4-5-11-13(15(10)21-17)18(3)16-12(14(11)19)7-9-20-16/h4-9H,1-3H3
inchikey: YITQHELNKUBSQU-UHFFFAOYSA-N

11496
type: TopologicalDescriptors
tpsa: 44.379

11496
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

11496
type: ConstitutionalDescriptors
logp coefficient: 2.988
lipinski rule of5 failures: 0

11496
type: MolecularDescriptors
molecular weight: 281.3059
monoisotopic mass: 281.1052
molecular volume: 249.692
nrotb: 0
molecular formula: C17H15NO3

11646
type: UniqueIdentifiers
nubbe id: 1463
iupac name: methyl 2-[(1S,2S,8R,9S,10S,13R,14R,17R)-14-(furan-3-yl)-17-hydroxy-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0¹,¹³.0²,¹⁰.0⁴,⁹]heptadec-4-en-8-yl]acetate
inchi: 1S/C27H32O8/c1-22(2)15(11-18(29)32-6)24(4)17(12-16(22)28)35-25(5)26(24)9-8-23(3)20(14-7-10-33-13-14)34-21(31)19(30)27(23,25)26/h7,10,12-13,15,19-20,30H,8-9,11H2,1-6H3/t15-,19-,20-,23-,24+,25-,26+,27+/m0/s1
inchikey: FZEJJRARYOTNNM-UYNFRDAYSA-N

11646
type: TopologicalDescriptors
tpsa: 112.283

11646
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 1

11646
type: ConstitutionalDescriptors
logp coefficient: 3.034
lipinski rule of5 failures: 0

11646
type: MolecularDescriptors
molecular weight: 484.5382
monoisotopic mass: 484.20972
molecular volume: 430.018
nrotb: 4
molecular formula: C27H32O8

3063
type: UniqueIdentifiers
nubbe id: 340
iupac name: 2-methanesulfonyl-10-[2-(1-methylpiperidin-2-yl)ethyl]-10H-phenothiazine
inchi: 1/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26-21-11-10-17(15-19(21)23)27(2,24)25/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
inchikey: FLGCRGJDQJIJAW-UHFFFAOYNA-N

3063
type: TopologicalDescriptors
tpsa: 42.314

3063
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 0

3063
type: ConstitutionalDescriptors
logp coefficient: 4.119
lipinski rule of5 failures: 0

3063
type: MolecularDescriptors
molecular weight: 402.573
monoisotopic mass: 402.14355
molecular volume: 359.657
nrotb: 4
molecular formula: C21H26N2O2S2

7228
type: UniqueIdentifiers
nubbe id: 979
iupac name: (3E)-1-(3,3-dimethyloxiran-2-yl)-3-methyl-5-{4-[2-(phenylformamido)ethyl]phenoxy}pent-3-en-2-yl acetate
inchi: 1/C27H33NO5/c1-19(24(32-20(2)29)18-25-27(3,4)33-25)15-17-31-23-12-10-21(11-13-23)14-16-28-26(30)22-8-6-5-7-9-22/h5-13,15,24-25H,14,16-18H2,1-4H3,(H,28,30)/b19-15+
inchikey: NBDCCCXWGUCCCA-XDJHFCHBNA-N

7228
type: TopologicalDescriptors
tpsa: 77.165

7228
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

7228
type: ConstitutionalDescriptors
logp coefficient: 5.03
lipinski rule of5 failures: 1

7228
type: MolecularDescriptors
molecular weight: 451.5546
monoisotopic mass: 451.23587
molecular volume: 432.961
nrotb: 12
molecular formula: C27H33NO5

6871
type: UniqueIdentifiers
nubbe id: 879
iupac name: 2-phenyl-1,4-dihydroquinolin-4-one
inchi: 1S/C15H11NO/c17-15-10-14(11-6-2-1-3-7-11)16-13-9-5-4-8-12(13)15/h1-10H,(H,16,17)
inchikey: JGABMVVOXLQCKZ-UHFFFAOYSA-N

6871
type: TopologicalDescriptors
tpsa: 32.862

6871
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 1

6871
type: ConstitutionalDescriptors
logp coefficient: 2.545
lipinski rule of5 failures: 0

6871
type: MolecularDescriptors
molecular weight: 221.2539
monoisotopic mass: 221.08406
molecular volume: 203.413
nrotb: 1
molecular formula: C15H11NO

33631
type: UniqueIdentifiers
nubbe id: 2260
iupac name: 3-(2-hydroxypropan-2-yl)-5,8-dimethylnaphthalen-2-ol
inchi: 1S/C15H18O2/c1-9-5-6-10(2)12-8-14(16)13(7-11(9)12)15(3,4)17/h5-8,16-17H,1-4H3
inchikey: YKSYPXGCQRATJS-UHFFFAOYSA-N

33631
type: TopologicalDescriptors
tpsa: 40.456

33631
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 2

33631
type: ConstitutionalDescriptors
logp coefficient: 3.986
lipinski rule of5 failures: 0

33631
type: MolecularDescriptors
molecular weight: 230.3022
monoisotopic mass: 230.13068
molecular volume: 226.818
nrotb: 1
molecular formula: C15H18O2

6951
type: UniqueIdentifiers
nubbe id: 912
iupac name: 2-(12-hydroxytridecyl)-3-methoxy-1,4-dihydroquinolin-4-one
inchi: 1/C23H35NO3/c1-18(25)14-10-8-6-4-3-5-7-9-11-17-21-23(27-2)22(26)19-15-12-13-16-20(19)24-21/h12-13,15-16,18,25H,3-11,14,17H2,1-2H3,(H,24,26)
inchikey: OSAYGIDOEMCDEU-UHFFFAOYNA-N

6951
type: TopologicalDescriptors
tpsa: 62.324

6951
type: ElectronicDescriptors
h bond acceptor count: 4
h bond donor count: 2

6951
type: ConstitutionalDescriptors
logp coefficient: 5.589
lipinski rule of5 failures: 1

6951
type: MolecularDescriptors
molecular weight: 373.5289
monoisotopic mass: 373.2617
molecular volume: 383.776
nrotb: 13
molecular formula: C23H35NO3

6876
type: UniqueIdentifiers
nubbe id: 881
iupac name: 2-(furan-2-yl)-1,4-dihydroquinolin-4-one
inchi: 1S/C13H9NO2/c15-12-8-11(13-6-3-7-16-13)14-10-5-2-1-4-9(10)12/h1-8H,(H,14,15)
inchikey: DRAVSOKTERRVNV-UHFFFAOYSA-N

6876
type: TopologicalDescriptors
tpsa: 46.002

6876
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 1

6876
type: ConstitutionalDescriptors
logp coefficient: 1.687
lipinski rule of5 failures: 0

6876
type: MolecularDescriptors
molecular weight: 211.2161
monoisotopic mass: 211.06332
molecular volume: 184.981
nrotb: 1
molecular formula: C13H9NO2

6991
type: UniqueIdentifiers
nubbe id: 926
iupac name: 4-[(1S,3aR,4R,6aR)-4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol
inchi: 1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3/t14-,15-,20+,21-/m0/s1
inchikey: CPJKKWDCUOOTEW-YJPXFSGGSA-N

6991
type: TopologicalDescriptors
tpsa: 66.398

6991
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 1

6991
type: ConstitutionalDescriptors
logp coefficient: 2.894
lipinski rule of5 failures: 0

6991
type: MolecularDescriptors
molecular weight: 372.4117
monoisotopic mass: 372.1573
molecular volume: 337.307
nrotb: 5
molecular formula: C21H24O6

7081
type: UniqueIdentifiers
nubbe id: 946
iupac name: (1S,2S,4S,5S,9R,10R,12S,13R)-1-hydroxy-13-methoxy-2,12-dimethyl-8-methylidene-7-oxo-3,6,15-trioxatetracyclo[10.2.1.0²,⁴.0⁵,⁹]pentadecan-10-yl 2-methylpropanoate
inchi: 1S/C20H28O8/c1-9(2)16(21)25-11-7-18(4)12(24-6)8-20(23,28-18)19(5)15(27-19)14-13(11)10(3)17(22)26-14/h9,11-15,23H,3,7-8H2,1-2,4-6H3/t11-,12-,13-,14+,15+,18+,19+,20+/m1/s1
inchikey: WHYIWLWSSUFSOL-HNUINFLBSA-N

7081
type: TopologicalDescriptors
tpsa: 103.834

7081
type: ElectronicDescriptors
h bond acceptor count: 8
h bond donor count: 1

7081
type: ConstitutionalDescriptors
logp coefficient: 0.879
lipinski rule of5 failures: 0

7081
type: MolecularDescriptors
molecular weight: 396.4315
monoisotopic mass: 396.1784
molecular volume: 354.793
nrotb: 4
molecular formula: C20H28O8

4094
type: UniqueIdentifiers
nubbe id: 598
iupac name: 4,6,7-trimethoxyfuro[2,3-b]quinoline
inchi: 1S/C14H13NO4/c1-16-11-6-9-10(7-12(11)17-2)15-14-8(4-5-19-14)13(9)18-3/h4-7H,1-3H3
inchikey: JBRXRVFXQIKPEA-UHFFFAOYSA-N

4094
type: TopologicalDescriptors
tpsa: 53.734

4094
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 0

4094
type: ConstitutionalDescriptors
logp coefficient: 2.496
lipinski rule of5 failures: 0

4094
type: MolecularDescriptors
molecular weight: 259.2573
monoisotopic mass: 259.08447
molecular volume: 226.076
nrotb: 3
molecular formula: C14H13NO4

4096
type: UniqueIdentifiers
nubbe id: 599
iupac name: 4,7,8-trimethoxyfuro[2,3-b]quinoline
inchi: 1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3
inchikey: SLSIBLKBHNKZTB-UHFFFAOYSA-N

4096
type: TopologicalDescriptors
tpsa: 53.734

4096
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 0

4096
type: ConstitutionalDescriptors
logp coefficient: 2.693
lipinski rule of5 failures: 0

4096
type: MolecularDescriptors
molecular weight: 259.2573
monoisotopic mass: 259.08447
molecular volume: 226.076
nrotb: 3
molecular formula: C14H13NO4

7161
type: UniqueIdentifiers
nubbe id: 965
iupac name: 4,6,8-trimethoxyfuro[2,3-b]quinoline
inchi: 1S/C14H13NO4/c1-16-8-6-10-12(11(7-8)17-2)15-14-9(4-5-19-14)13(10)18-3/h4-7H,1-3H3
inchikey: SHAVHFJCSQWTFF-UHFFFAOYSA-N

7161
type: TopologicalDescriptors
tpsa: 53.734

7161
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 0

7161
type: ConstitutionalDescriptors
logp coefficient: 2.891
lipinski rule of5 failures: 0

7161
type: MolecularDescriptors
molecular weight: 259.2573
monoisotopic mass: 259.08447
molecular volume: 226.076
nrotb: 3
molecular formula: C14H13NO4

7194
type: UniqueIdentifiers
nubbe id: 967
iupac name: (1R,4aR,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-decahydronaphthalen-1-ol
inchi: 1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12?,14-,15-/m1/s1
inchikey: LKKDASYGWYYFIK-FMCMVYLNSA-N

7194
type: TopologicalDescriptors
tpsa: 40.456

7194
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 2

7194
type: ConstitutionalDescriptors
logp coefficient: 3.228
lipinski rule of5 failures: 0

7194
type: MolecularDescriptors
molecular weight: 240.3816
monoisotopic mass: 240.20892
molecular volume: 257.208
nrotb: 1
molecular formula: C15H28O2

7198
type: UniqueIdentifiers
nubbe id: 968
iupac name: 2-[(1R,3S,4R)-4-ethenyl-4-(hydroxymethyl)-3-(prop-1-en-2-yl)cyclohexyl]propan-2-ol
inchi: 1S/C15H26O2/c1-6-15(10-16)8-7-12(14(4,5)17)9-13(15)11(2)3/h6,12-13,16-17H,1-2,7-10H2,3-5H3/t12-,13+,15-/m1/s1
inchikey: USJQEHIEUGYOFY-VNHYZAJKSA-N

7198
type: TopologicalDescriptors
tpsa: 40.456

7198
type: ElectronicDescriptors
h bond acceptor count: 2
h bond donor count: 2

7198
type: ConstitutionalDescriptors
logp coefficient: 3.178
lipinski rule of5 failures: 0

7198
type: MolecularDescriptors
molecular weight: 238.3657
monoisotopic mass: 238.19328
molecular volume: 256.844
nrotb: 4
molecular formula: C15H26O2

7212
type: UniqueIdentifiers
nubbe id: 972
iupac name: N-[2-(4-hydroxyphenyl)ethyl]benzamide
inchi: 1S/C15H15NO2/c17-14-8-6-12(7-9-14)10-11-16-15(18)13-4-2-1-3-5-13/h1-9,17H,10-11H2,(H,16,18)
inchikey: MUCNBPCTSRYLCB-UHFFFAOYSA-N

7212
type: TopologicalDescriptors
tpsa: 49.326

7212
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 2

7212
type: ConstitutionalDescriptors
logp coefficient: 2.456
lipinski rule of5 failures: 0

7212
type: MolecularDescriptors
molecular weight: 241.2851
monoisotopic mass: 241.11028
molecular volume: 228.459
nrotb: 4
molecular formula: C15H15NO2

7216
type: UniqueIdentifiers
nubbe id: 974
iupac name: N-{2-[4-(2,3-dihydroxy-3-methyl-4-oxobutoxy)phenyl]ethyl}benzamide
inchi: 1/C20H23NO5/c1-20(25,14-22)18(23)13-26-17-9-7-15(8-10-17)11-12-21-19(24)16-5-3-2-4-6-16/h2-10,14,18,23,25H,11-13H2,1H3,(H,21,24)
inchikey: SWCGHBCMQFDCAH-UHFFFAOYNA-N

7216
type: TopologicalDescriptors
tpsa: 95.859

7216
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 3

7216
type: ConstitutionalDescriptors
logp coefficient: 1.968
lipinski rule of5 failures: 0

7216
type: MolecularDescriptors
molecular weight: 357.4003
monoisotopic mass: 357.15762
molecular volume: 331.14
nrotb: 9
molecular formula: C20H23NO5

7218
type: UniqueIdentifiers
nubbe id: 975
iupac name: 2,3-dihydroxy-2-methyl-4-{4-[2-(phenylformamido)ethyl]phenoxy}butanoic acid
inchi: 1/C20H23NO6/c1-20(26,19(24)25)17(22)13-27-16-9-7-14(8-10-16)11-12-21-18(23)15-5-3-2-4-6-15/h2-10,17,22,26H,11-13H2,1H3,(H,21,23)(H,24,25)
inchikey: INNIOGDAFUTHMS-UHFFFAOYNA-N

7218
type: TopologicalDescriptors
tpsa: 116.087

7218
type: ElectronicDescriptors
h bond acceptor count: 7
h bond donor count: 4

7218
type: ConstitutionalDescriptors
logp coefficient: 1.394
lipinski rule of5 failures: 0

7218
type: MolecularDescriptors
molecular weight: 373.3997
monoisotopic mass: 373.15253
molecular volume: 339.157
nrotb: 9
molecular formula: C20H23NO6

7220
type: UniqueIdentifiers
nubbe id: 976
iupac name: N-[2-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzamide
inchi: 1S/C25H31NO2/c1-20(2)8-7-9-21(3)17-19-28-24-14-12-22(13-15-24)16-18-26-25(27)23-10-5-4-6-11-23/h4-6,8,10-15,17H,7,9,16,18-19H2,1-3H3,(H,26,27)/b21-17+
inchikey: HZYTZSZMIQQMFA-HEHNFIMWSA-N

7220
type: TopologicalDescriptors
tpsa: 38.332

7220
type: ElectronicDescriptors
h bond acceptor count: 3
h bond donor count: 1

7220
type: ConstitutionalDescriptors
logp coefficient: 6.513
lipinski rule of5 failures: 1

7220
type: MolecularDescriptors
molecular weight: 377.5191
monoisotopic mass: 377.23547
molecular volume: 384.348
nrotb: 10
molecular formula: C25H31NO2

7222
type: UniqueIdentifiers
nubbe id: 977
iupac name: [(4S)-6-(acetyloxy)-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate
inchi: 1S/C19H32O5/c1-13-7-6-8-16(12-23-14(2)20)9-10-17(19(4,5)22)11-18(13)24-15(3)21/h16-18,22H,1,6-12H2,2-5H3/t16?,17-,18?/m0/s1
inchikey: LVNLZLPJBZFVFM-ADKAHSJRSA-N

7222
type: TopologicalDescriptors
tpsa: 72.838

7222
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

7222
type: ConstitutionalDescriptors
logp coefficient: 3.664
lipinski rule of5 failures: 0

7222
type: MolecularDescriptors
molecular weight: 340.4544
monoisotopic mass: 340.22498
molecular volume: 344.322
nrotb: 6
molecular formula: C19H32O5

7226
type: UniqueIdentifiers
nubbe id: 978
iupac name: (2E)-3,7-dimethyl-1-{4-[2-(phenylformamido)ethyl]phenoxy}octa-2,6-dien-4-yl acetate
inchi: 1/C27H33NO4/c1-20(2)10-15-26(32-22(4)29)21(3)17-19-31-25-13-11-23(12-14-25)16-18-28-27(30)24-8-6-5-7-9-24/h5-14,17,26H,15-16,18-19H2,1-4H3,(H,28,30)/b21-17+
inchikey: JPYHCVFOUSSVQY-HEHNFIMWNA-N

7226
type: TopologicalDescriptors
tpsa: 64.637

7226
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 1

7226
type: ConstitutionalDescriptors
logp coefficient: 6.064
lipinski rule of5 failures: 1

7226
type: MolecularDescriptors
molecular weight: 435.5552
monoisotopic mass: 435.24097
molecular volume: 428.903
nrotb: 12
molecular formula: C27H33NO4

11516
type: UniqueIdentifiers
nubbe id: 1436
iupac name: 10-methoxy-3,5,14-trioxa-16-azatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁵]hexadeca-1(9),2(6),7,10,12,15-hexaene
inchi: 1S/C13H9NO4/c1-15-11-7-2-3-9-12(18-6-17-9)10(7)14-13-8(11)4-5-16-13/h2-5H,6H2,1H3
inchikey: SDPOFOYJCOPMMV-UHFFFAOYSA-N

11516
type: TopologicalDescriptors
tpsa: 53.734

11516
type: ElectronicDescriptors
h bond acceptor count: 5
h bond donor count: 0

11516
type: ConstitutionalDescriptors
logp coefficient: 2.739
lipinski rule of5 failures: 0

11516
type: MolecularDescriptors
molecular weight: 243.2149
monoisotopic mass: 243.05316
molecular volume: 198.914
nrotb: 1
molecular formula: C13H9NO4

3064
type: UniqueIdentifiers
nubbe id: 341
iupac name: 3-(2H-1,3-benzodioxol-5-yl)-6-[(E)-(furan-2-ylmethylidene)amino]-2H-chromen-2-one
inchi: 1S/C21H13NO5/c23-21-17(13-3-5-19-20(10-13)26-12-25-19)9-14-8-15(4-6-18(14)27-21)22-11-16-2-1-7-24-16/h1-11H,12H2/b22-11+
inchikey: GBSDWXDIUDVARV-SSDVNMTOSA-N

3064
type: TopologicalDescriptors
tpsa: 74.183

3064
type: ElectronicDescriptors
h bond acceptor count: 6
h bond donor count: 0

3064
type: ConstitutionalDescriptors
logp coefficient: 4.393
lipinski rule of5 failures: 0

3064
type: MolecularDescriptors
molecular weight: 359.3316
monoisotopic mass: 359.07938
molecular volume: 300.162
nrotb: 3
molecular formula: C21H13NO5

7232
type: UniqueIdentifiers
nubbe id: 981
iupac name: (6E)-2,5-dihydroxy-2,6-dimethyl-8-{4-[2-(phenylformamido)ethyl]phenoxy}oct-6-en-3-yl acetate
inchi: 1/C27H35NO6/c1-19(24(30)18-25(27(3,4)32)34-20(2)29)15-17-33-23-12-10-21(11-13-23)14-16-28-26(31)22-8-6-5-7-9-22/h5-13,15,24-25,30,32H,14,16-18H2,1-4H3,(H,28,31)/b19-15+
inchikey: QLDSJOZIZGDKNT-XDJHFCHBNA-N

7232
type: TopologicalDescriptors
tpsa: 105.093