Summary

IMPPAT Phytochemical identifier: IMPHY013786

Phytochemical name: 1-(4-Hydroxy-3-methoxyphenyl)propan-1-one

Synonymous chemical names:
propiovanillone

External chemical identifiers:
CID:15782, ChEMBL:CHEMBL452723, ZINC:ZINC000000494463, SureChEMBL:SCHEMBL1396833, MolPort-000-797-489

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Chemical structure information

SMILES:
CCC(=O)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C10H12O3/c1-3-8(11)7-4-5-9(12)10(6-7)13-2/h4-6,12H,3H2,1-2H3

InChIKey:
FBGXENQFSMMBNY-UHFFFAOYSA-N

DeepSMILES:
CCC=O)cccccc6)OC)))O

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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.288

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Chemical structure download