Summary

IMPPAT Phytochemical identifier: IMPHY006670

Phytochemical name: Methyl caffeate

Synonymous chemical names:
caffeic acid methyl ester, methyl caffeate, methyl esters of caffeic acid

External chemical identifiers:
CID:689075, ChEMBL:CHEMBL17001, ChEBI:6856, ZINC:ZINC000000058222, FDASRS:N79173B9HF, SureChEMBL:SCHEMBL198252, MolPort-002-747-457

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Chemical structure information

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

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

InChIKey:
OCNYGKNIVPVPPX-HWKANZROSA-N

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

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: 1.131

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Chemical structure download