Summary

IMPPAT Phytochemical identifier: IMPHY004440

Phytochemical name: Methyl ferulate

Synonymous chemical names:
methyl ferulate

External chemical identifiers:
CID:5357283, ChEMBL:CHEMBL32969, ChEBI:67379, ZINC:ZINC000001621053, FDASRS:Y98BUA66RX, SureChEMBL:SCHEMBL510492, MolPort-001-786-899

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Chemical structure information

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

InChI:
InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+

InChIKey:
AUJXJFHANFIVKH-GQCTYLIASA-N

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

Functional groups:
c/C=C/C(=O)OC, 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: 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: 0.927

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Chemical structure download