Summary

IMPPAT Phytochemical identifier: IMPHY004643

Phytochemical name: Genistein

Synonymous chemical names:
4,5,7-trihydroxyisoflavone, 5,7,4'-trihydroxyisoflavone(genistein), genistein

External chemical identifiers:
CID:5280961, ChEMBL:CHEMBL44, ChEBI:28088, ZINC:ZINC000018825330, FDASRS:DH2M523P0H, SureChEMBL:SCHEMBL19166, MolPort-000-003-911

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O

InChI:
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H

InChIKey:
TZBJGXHYKVUXJN-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))ccoccc6=O))cO)ccc6)O

Functional groups:
c=O, cO, 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: Isoflav-2-enes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.355

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Chemical structure download