Summary

IMPPAT Phytochemical identifier: IMPHY004456

Phytochemical name: Methyl sinapate

Synonymous chemical names:
me-sinapate, methyl sinapate

External chemical identifiers:
CID:5321318, ChEMBL:CHEMBL146713, ZINC:ZINC000002558125, SureChEMBL:SCHEMBL2517008, MolPort-022-394-893

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Chemical structure information

SMILES:
COC(=O)/C=C/c1cc(OC)c(c(c1)OC)O

InChI:
InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+

InChIKey:
JHLPYWLKSLVYOI-SNAWJCMRSA-N

DeepSMILES:
COC=O)/C=C/cccOC))ccc6)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: 0.771

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Chemical structure download