Summary

IMPPAT Phytochemical identifier: IMPHY004581

Phytochemical name: Methyl 3-(4-hydroxy-3-methoxyphenyl)propanoate

Synonymous chemical names:
methyl 3-4-hydroxy-3-methoxyphenylpropanoate

External chemical identifiers:
CID:523498, ChEMBL:CHEMBL226919, ZINC:ZINC000015113184, SureChEMBL:SCHEMBL490876, MolPort-005-944-821

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Chemical structure information

SMILES:
COC(=O)CCc1ccc(c(c1)OC)O

InChI:
InChI=1S/C11H14O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3,5,7,12H,4,6H2,1-2H3

InChIKey:
PDTCYIZPTRRYOT-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCcccccc6)OC)))O

Functional groups:
COC(C)=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: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Methoxyphenols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.632

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Chemical structure download