Summary

IMPPAT Phytochemical identifier: IMPHY004310

Phytochemical name: 5-Methoxy-1,7-diphenyl-3-heptanone

Synonymous chemical names:
5-methoxy-1,7-diphenylheptan-3-one

External chemical identifiers:
CID:5319430, ChEMBL:CHEMBL240485, ChEBI:174142

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Chemical structure information

SMILES:
COC(CC(=O)CCc1ccccc1)CCc1ccccc1

InChI:
InChI=1S/C20H24O2/c1-22-20(15-13-18-10-6-3-7-11-18)16-19(21)14-12-17-8-4-2-5-9-17/h2-11,20H,12-16H2,1H3

InChIKey:
PVYORFBABSDDNC-UHFFFAOYSA-N

DeepSMILES:
COCCC=O)CCcccccc6))))))))))CCcccccc6

Functional groups:
CC(C)=O, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCCCc1ccccc1)CCc1ccccc1

Scaffold Graph/Node level:
OC(CCCCC1CCCCC1)CCC1CCCCC1

Scaffold Graph level:
CC(CCCCC1CCCCC1)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Linear diarylheptanoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Diarylheptanoids

NP Classifier Class: Linear diarylheptanoids

NP-Likeness score: 1.119

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Chemical structure download