Summary

IMPPAT Phytochemical identifier: IMPHY003479

Phytochemical name: Zingerone

Synonymous chemical names:
vanillylacetone, zingerone

External chemical identifiers:
CID:31211, ChEMBL:CHEMBL25894, ChEBI:68657, ZINC:ZINC000000526834, FDASRS:4MMW850892, SureChEMBL:SCHEMBL119051, MolPort-002-507-485

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Chemical structure information

SMILES:
COc1cc(CCC(=O)C)ccc1O

InChI:
InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3

InChIKey:
OJYLAHXKWMRDGS-UHFFFAOYSA-N

DeepSMILES:
COcccCCC=O)C))))ccc6O

Functional groups:
CC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Methoxyphenols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.769

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Chemical structure download