Summary

IMPPAT Phytochemical identifier: IMPHY002982

Phytochemical name: 7-Acetoxy-2-methylisoflavone

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

External chemical identifiers:
CID:268208, ChEMBL:CHEMBL243089, ChEBI:174783, ZINC:ZINC000000189892, SureChEMBL:SCHEMBL4683758, MolPort-002-215-532

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Chemical structure information

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

InChI:
InChI=1S/C18H14O4/c1-11-17(13-6-4-3-5-7-13)18(20)15-9-8-14(22-12(2)19)10-16(15)21-11/h3-10H,1-2H3

InChIKey:
DPIAJERHFDBLPT-UHFFFAOYSA-N

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

Functional groups:
c=O, cOC(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: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 0.088

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Chemical structure download