Summary

IMPPAT Phytochemical identifier: IMPHY008377

Phytochemical name: Methyl 3,4,5-trimethoxybenzoate

Synonymous chemical names:
methyl 3,4,5-trimethoxybenzoate, methyl tri-o-methylgallate

External chemical identifiers:
CID:15956, ChEMBL:CHEMBL1651039, ZINC:ZINC000000057165, FDASRS:QFP1LSC7TK, SureChEMBL:SCHEMBL211747, MolPort-001-535-125

---

Chemical structure information

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

InChI:
InChI=1S/C11H14O5/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h5-6H,1-4H3

InChIKey:
KACHFMOHOPLTNX-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccOC))ccc6)OC)))OC

Functional groups:
cC(=O)OC, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.075

---

Chemical structure download