Summary

IMPPAT Phytochemical identifier: IMPHY008514

Phytochemical name: Maxima isoflavone G

Synonymous chemical names:
maxima isoflavone g

External chemical identifiers:
CID:5385091, ChEMBL:CHEMBL519221, FDASRS:5H0001JL2T

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Chemical structure information

SMILES:
COc1cc2OCOc2cc1c1coc2c(c1=O)ccc(c2)O

InChI:
InChI=1S/C17H12O6/c1-20-13-6-16-15(22-8-23-16)5-11(13)12-7-21-14-4-9(18)2-3-10(14)17(12)19/h2-7,18H,8H2,1H3

InChIKey:
BHIIMRBCELSOFD-UHFFFAOYSA-N

DeepSMILES:
COcccOCOc5cc9ccoccc6=O))cccc6)O

Functional groups:
c1cOCO1, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCC3OCOC3C2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflav-2-enes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.016

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Chemical structure download