Summary

IMPPAT Phytochemical identifier: IMPHY000185

Phytochemical name: Acetic acid 3-(3,4,5-trimethoxyphenyl)propyl ester

Synonymous chemical names:
3-(3',4',5'-trimethoxy-phenyl)-propanyl-acetate

External chemical identifiers:
CID:11196443, ZINC:ZINC000038352068

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Chemical structure information

SMILES:
COc1cc(CCCOC(=O)C)cc(c1OC)OC

InChI:
InChI=1S/C14H20O5/c1-10(15)19-7-5-6-11-8-12(16-2)14(18-4)13(9-11)17-3/h8-9H,5-7H2,1-4H3

InChIKey:
WWXLIDISDPJJIH-UHFFFAOYSA-N

DeepSMILES:
COcccCCCOC=O)C))))))ccc6OC)))OC

Functional groups:
COC(C)=O, 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: Phenol ethers

ClassyFire Subclass: Anisoles

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 0.517

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Chemical structure download