Summary

IMPPAT Phytochemical identifier: IMPHY005922

Phytochemical name: Piperic acid

Synonymous chemical names:
5-(3,4-methylenedioxyphenyl)2,4-pentadienoic acid

External chemical identifiers:
CID:5370536, ChEMBL:CHEMBL332122, ChEBI:37316, ZINC:ZINC000001870371, FDASRS:GFG3FLA9UR, SureChEMBL:SCHEMBL447578, MolPort-001-823-244

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Chemical structure information

SMILES:
OC(=O)/C=C/C=C/c1ccc2c(c1)OCO2

InChI:
InChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2+

InChIKey:
RHBGITBPARBDPH-ZPUQHVIOSA-N

DeepSMILES:
OC=O)/C=C/C=C/cccccc6)OCO5

Functional groups:
c/C=C/C=C/C(=O)O, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
C1CCC2OCOC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.919

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Chemical structure download