Summary

IMPPAT Phytochemical identifier: IMPHY004659

Phytochemical name: Calycosin

Synonymous chemical names:
calycosin, formononetin 3'- hydroxy

External chemical identifiers:
CID:5280448, ChEMBL:CHEMBL241608, ChEBI:17793, ZINC:ZINC000006018563, FDASRS:09N3E8P7TA, SureChEMBL:SCHEMBL73013, MolPort-001-741-659

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Chemical structure information

SMILES:
COc1ccc(cc1O)c1coc2c(c1=O)ccc(c2)O

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

InChIKey:
ZZAJQOPSWWVMBI-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: 1.008

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Chemical structure download