Summary

IMPPAT Phytochemical identifier: IMPHY004639

Phytochemical name: 4-Hydroxy-3-methoxycinnamaldehyde

Synonymous chemical names:
coniferaldehyde, coniferyl aldehyde

External chemical identifiers:
CID:5280536, ChEMBL:CHEMBL242529, ChEBI:16547, ZINC:ZINC000001529491, FDASRS:06TPT01AD5, SureChEMBL:SCHEMBL167835, MolPort-001-786-889

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Chemical structure information

SMILES:
O=C/C=C/c1ccc(c(c1)OC)O

InChI:
InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+

InChIKey:
DKZBBWMURDFHNE-NSCUHMNNSA-N

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

Functional groups:
c/C=C/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 Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.348

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Chemical structure download