Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006048

Phytochemical name: 4-Hydroxy-3-methoxycinnamaldehyde

Synonymous chemical names:
coniferaldehyde, coniferyl aldehyde

External chemical identifiers:
CID:CID_5280536, ChEMBL:CHEMBL242529, ChEBI: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, cOC, cO

Link to spectral information:
MSBNK-NaToxAq-NA001963, MSBNK-NaToxAq-NA001962, MSBNK-NaToxAq-NA001848, MSBNK-NaToxAq-NA001847, MSBNK-NaToxAq-NA001846, MSBNK-NaToxAq-NA001845, MSBNK-NaToxAq-NA001722, MSBNK-NaToxAq-NA001723, MSBNK-NaToxAq-NA001721, MSBNK-NaToxAq-NA001720, MSBNK-NaToxAq-NA001719, MSBNK-NaToxAq-NA001603, MSBNK-NaToxAq-NA001964, MSBNK-NaToxAq-NA001844, MSBNK-NaToxAq-NA001965, MSBNK-RIKEN_ReSpect-PS000601, MSBNK-NaToxAq-NA002078, MSBNK-NaToxAq-NA002079, MSBNK-NaToxAq-NA002080, MSBNK-NaToxAq-NA002081, MSBNK-NaToxAq-NA002082, MSBNK-Osaka_Univ-OUF00143, MSBNK-Osaka_Univ-OUF00144, MSBNK-RIKEN-PR100003, MSBNK-RIKEN-PR100480, MSBNK-NaToxAq-NA001602, MSBNK-RIKEN_ReSpect-PS000602, MSBNK-RIKEN_ReSpect-PS000607, MSBNK-RIKEN_ReSpect-PS000608, MSBNK-RIKEN_ReSpect-PS000609, MSBNK-NaToxAq-NA001966, MSBNK-NaToxAq-NA001601, MSBNK-NaToxAq-NA001468, MSBNK-NaToxAq-NA001599, MSBNK-NaToxAq-NA000831, MSBNK-NaToxAq-NA000832, MSBNK-NaToxAq-NA000833, MSBNK-NaToxAq-NA000834, MSBNK-NaToxAq-NA000835, MSBNK-NaToxAq-NA000956, MSBNK-NaToxAq-NA001600, MSBNK-NaToxAq-NA000958, MSBNK-NaToxAq-NA000959, MSBNK-NaToxAq-NA000960, MSBNK-NaToxAq-NA001085, MSBNK-NaToxAq-NA001086, MSBNK-NaToxAq-NA001087, MSBNK-NaToxAq-NA001088, MSBNK-NaToxAq-NA001089, MSBNK-NaToxAq-NA000957, MSBNK-NaToxAq-NA001213, MSBNK-NaToxAq-NA001214, MSBNK-NaToxAq-NA001215, MSBNK-NaToxAq-NA001216, MSBNK-NaToxAq-NA001339, MSBNK-NaToxAq-NA001340, MSBNK-NaToxAq-NA001341, MSBNK-NaToxAq-NA001342, MSBNK-NaToxAq-NA001343, MSBNK-NaToxAq-NA001464, MSBNK-NaToxAq-NA001465, MSBNK-NaToxAq-NA001466, MSBNK-NaToxAq-NA001467, MSBNK-NaToxAq-NA001212

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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