Summary

IMPPAT Phytochemical identifier: IMPHY004432

Phytochemical name: Methyl 2,5-dihydroxycinnamate

Synonymous chemical names:
methyl 25-dihydroxycinnamate, methyl grevillate

External chemical identifiers:
CID:5353609, ChEMBL:CHEMBL17329, ChEBI:84089, ZINC:ZINC000002504592, SureChEMBL:SCHEMBL343784, MolPort-003-848-860

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Chemical structure information

SMILES:
COC(=O)/C=C/c1cc(O)ccc1O

InChI:
InChI=1S/C10H10O4/c1-14-10(13)5-2-7-6-8(11)3-4-9(7)12/h2-6,11-12H,1H3/b5-2+

InChIKey:
BQCNSTFWSKOWMA-GORDUTHDSA-N

DeepSMILES:
COC=O)/C=C/cccO)ccc6O

Functional groups:
c/C=C/C(=O)OC, cO

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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: 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: 1.107

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Chemical structure download