Summary

IMPPAT Phytochemical identifier: IMPHY006684

Phytochemical name: Isoflavone

Synonymous chemical names:
3-phenyl-4h-1-benzopyran-4-one, isoflavone

External chemical identifiers:
CID:72304, ChEMBL:CHEMBL366460, ChEBI:18220, ZINC:ZINC000000895390, FDASRS:OVO2KUW8H8, SureChEMBL:SCHEMBL8028, MolPort-005-934-033

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Chemical structure information

SMILES:
O=c1c(coc2c1cccc2)c1ccccc1

InChI:
InChI=1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H

InChIKey:
GOMNOOKGLZYEJT-UHFFFAOYSA-N

DeepSMILES:
O=cccocc6cccc6))))))))cccccc6

Functional groups:
c=O, 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: 0.295

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Chemical structure download