Summary

IMPPAT Phytochemical identifier: IMPHY004364

Phytochemical name: 3'-Methoxydaidzein

Synonymous chemical names:
3-methoxydaidzein

External chemical identifiers:
CID:5319422, ChEMBL:CHEMBL450602, ChEBI:65780, ZINC:ZINC000005999157, SureChEMBL:SCHEMBL2069826, MolPort-039-063-534

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Chemical structure information

SMILES:
COc1cc(ccc1O)c1coc2c(c1=O)ccc(c2)O

InChI:
InChI=1S/C16H12O5/c1-20-15-6-9(2-5-13(15)18)12-8-21-14-7-10(17)3-4-11(14)16(12)19/h2-8,17-18H,1H3

InChIKey:
MUYAUELJBWQNDH-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))))ccoccc6=O))cccc6)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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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: 1.031

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Chemical structure download