Summary

IMPPAT Phytochemical identifier: IMPHY004741

Phytochemical name: 6-Hydroxy-7,8,3',4'-tetramethoxyisoflavanquinone

Synonymous chemical names:
abruquinone-c

External chemical identifiers:
CID:44257520, ChEBI:169313

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Chemical structure information

SMILES:
COC1=C(OC)C(=O)C(=CC1=O)C1COc2c(C1)cc(c(c2OC)OC)O

InChI:
InChI=1S/C19H20O8/c1-23-16-13(21)7-11(14(22)18(16)25-3)10-5-9-6-12(20)17(24-2)19(26-4)15(9)27-8-10/h6-7,10,20H,5,8H2,1-4H3

InChIKey:
JUJPNIDLVJQYEY-UHFFFAOYSA-N

DeepSMILES:
COC=COC))C=O)C=CC6=O)))CCOccC6)cccc6OC)))OC)))O

Functional groups:
COC1=C(OC)C(=O)C(C)=CC1=O, cO, 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-Likeness score: 2.219

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Chemical structure download