Summary

IMPPAT Phytochemical identifier: IMPHY006516

Phytochemical name: 3,4-Methylenedioxycinnamic acid

Synonymous chemical names:
methylenedioxycinnamic acid

External chemical identifiers:
CID:643181, ChEMBL:CHEMBL1173153, ChEBI:81482, ZINC:ZINC000000152476, FDASRS:X8H0WPJ08Y, SureChEMBL:SCHEMBL79427, MolPort-000-147-439

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Chemical structure information

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

InChI:
InChI=1S/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12)/b4-2+

InChIKey:
QFQYZMGOKIROEC-DUXPYHPUSA-N

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

Functional groups:
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: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.582

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Chemical structure download