Summary

IMPPAT Phytochemical identifier: IMPHY008513

Phytochemical name: Maxima isoflavone D

Synonymous chemical names:
maxima isoflavone d

External chemical identifiers:
CID:343081, ChEMBL:CHEMBL1967131

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Chemical structure information

SMILES:
COc1cc(ccc1OC)c1coc2c(c1=O)ccc1c2OCO1

InChI:
InChI=1S/C18H14O6/c1-20-13-5-3-10(7-15(13)21-2)12-8-22-17-11(16(12)19)4-6-14-18(17)24-9-23-14/h3-8H,9H2,1-2H3

InChIKey:
BURSEYYMJTXRQK-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))))ccoccc6=O))cccc6OCO5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2c3c(ccc12)OCO3

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2C1CCC1OCOC12

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2C3CCCC3CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 0.706

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Chemical structure download