Summary

IMPPAT Phytochemical identifier: IMPHY004058

Phytochemical name: Abruquinone B

Synonymous chemical names:
abruquinone-b

External chemical identifiers:
CID:3009614, ChEMBL:CHEMBL1172215, ZINC:ZINC000045097098

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Chemical structure information

SMILES:
COC1=C(OC)C(=O)C=C(C1=O)[C@H]1COc2c(C1)cc(c(c2OC)OC)OC

InChI:
InChI=1S/C20H22O8/c1-23-14-7-10-6-11(9-28-16(10)20(27-5)18(14)25-3)12-8-13(21)17(24-2)19(26-4)15(12)22/h7-8,11H,6,9H2,1-5H3/t11-/m1/s1

InChIKey:
TZOHVRDKXUMVIU-LLVKDONJSA-N

DeepSMILES:
COC=COC))C=O)C=CC6=O))[C@H]COccC6)cccc6OC)))OC)))OC

Functional groups:
COC1=C(OC)C(=O)C(C)=CC1=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C(C2COc3ccccc3C2)=C1

Scaffold Graph/Node level:
OC1CCC(O)C(C2COC3CCCCC3C2)C1

Scaffold Graph level:
CC1CCC(C)C(C2CCC3CCCCC3C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavanquinones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzocyclooctadienes lignans

NP-Likeness score: 1.847

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Chemical structure download