Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006538

Phytochemical name: Texasin

Synonymous chemical names:
formonetin, Formonetin

External chemical identifiers:
CID:CID_5281812, ChEMBL:CHEMBL239028, ChEBI:CHEBI:9507, ZINC:ZINC000006484559, SureChEMBL:SCHEMBL4728656

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Chemical structure information

SMILES:
COc1ccc(cc1)c1coc2c(c1=O)cc(c(c2)O)O

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

InChIKey:
GCWOYVFHJDNKIN-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))ccoccc6=O))cccc6)O))O

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

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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: 0.709

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Chemical structure download