Summary

IMPPAT Phytochemical identifier: IMPHY003256

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

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

External chemical identifiers:
CID:354368, ChEMBL:CHEMBL1322285, ChEBI:172507, ZINC:ZINC000000520945, SureChEMBL:SCHEMBL3204569, MolPort-000-218-676

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Chemical structure information

SMILES:
COc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C

InChI:
InChI=1S/C17H14O3/c1-11-16(12-6-4-3-5-7-12)17(18)14-9-8-13(19-2)10-15(14)20-11/h3-10H,1-2H3

InChIKey:
XRGWZIGGCNSFRY-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)occc6=O))cccccc6)))))))C

Functional groups:
c=O, 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: Polyketides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP-Likeness score: -0.102

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Chemical structure download