Summary

IMPPAT Phytochemical identifier: IMPHY005923

Phytochemical name: 7-Hydroxy-2-methyl-3-phenyl-4H-chromen-4-one

Synonymous chemical names:
7-hydroxy-2-methylisoflavone, flavone,iso, 7-hydroxy-2-methyl

External chemical identifiers:
CID:5380976, ChEMBL:CHEMBL489340, ChEBI:174321, ZINC:ZINC000001003581, SureChEMBL:SCHEMBL5266910, MolPort-000-451-276

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Chemical structure information

SMILES:
Oc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C

InChI:
InChI=1S/C16H12O3/c1-10-15(11-5-3-2-4-6-11)16(18)13-8-7-12(17)9-14(13)19-10/h2-9,17H,1H3

InChIKey:
BBCDTCKKROIGAB-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)occc6=O))cccccc6)))))))C

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: 0.314

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Chemical structure download