Summary

IMPPAT Phytochemical identifier: IMPHY015374

Phytochemical name: 3-(4-Hydroxy-2-methoxyphenyl)-2-propenal

Synonymous chemical names:
4-hydroxy-2-methoxycinnamaldehyde

External chemical identifiers:
CID:5374604, SureChEMBL:SCHEMBL1682630

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Chemical structure information

SMILES:
O=C/C=C/c1ccc(cc1OC)O

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

InChIKey:
MRCGVXARHKOYKU-NSCUHMNNSA-N

DeepSMILES:
O=C/C=C/cccccc6OC))))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: 1.256

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Chemical structure download