Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000956

Phytochemical name: 2,4,5-Trimethoxybenzaldehyde

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

External chemical identifiers:
CID:CID_20525, ChEMBL:CHEMBL1164301, ChEBI:CHEBI:113543, ZINC:ZINC000000336939, FDASRS:NDU8J2Q00D, SureChEMBL:SCHEMBL333451, MolPort-000-871-193

---

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:
cOC, cC=O

Link to spectral information:
MSBNK-EPA-ENTACT_AGILENT000460, MSBNK-EPA-ENTACT_AGILENT000461, MSBNK-EPA-ENTACT_AGILENT000462

---

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: Benzoyl derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.248

---

Chemical structure download