Summary

IMPPAT Phytochemical identifier: IMPHY004130

Phytochemical name: Sinapic acid

Synonymous chemical names:
35-dimethoxy-4-hydroxycinnamic acid, 4-hydroxy-3,5-dimethoxycinnamic-acid, 4-hydroxy-35-dimethoxycinnamic acid, sinapic, sinapic acid, sinapic acids, sinapinic acid

External chemical identifiers:
CID:637775, ChEMBL:CHEMBL109341, ChEBI:15714, ZINC:ZINC000000153654, FDASRS:P0I60993EC, SureChEMBL:SCHEMBL37312, MolPort-000-154-620

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)O)cc(c1O)OC

InChI:
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+

InChIKey:
PCMORTLOPMLEFB-ONEGZZNKSA-N

DeepSMILES:
COccc/C=C/C=O)O))))ccc6O))OC

Functional groups:
c/C=C/C(=O)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: 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: 0.76

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Chemical structure download