Summary

IMPPAT Phytochemical identifier: IMPHY005484

Phytochemical name: 2,4,5-Trimethoxybenzaldehyde

Synonymous chemical names:
2,4,5-tri-me ether-2,4,5-trihydroxybenzaldehyde, 2,4,5-trimethoxy benzaldehyde, 2,4,5-trimethoxybenzaldehyde, 2,4,5-trimethoxγ-benzaldehyde, asaraldehyde, asaronaldehyde, asarylaldehyde

External chemical identifiers:
CID:20525, ChEMBL:CHEMBL1164301, ChEBI:113543, ZINC:ZINC000000336939, FDASRS:NDU8J2Q00D, SureChEMBL:SCHEMBL333451, MolPort-000-871-193

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Chemical structure information

SMILES:
COc1cc(C=O)c(cc1OC)OC

InChI:
InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3

InChIKey:
IAJBQAYHSQIQRE-UHFFFAOYSA-N

DeepSMILES:
COcccC=O))ccc6OC))))OC

Functional groups:
cC=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: Benzene and substituted derivatives

ClassyFire Subclass: Benzoyl derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.248

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Chemical structure download