Summary

IMPPAT Phytochemical identifier: IMPHY007242

Phytochemical name: 3,4,5-Trimethoxybenzaldehyde

Synonymous chemical names:
3,4,5-trimethoxybenzaldehyde

External chemical identifiers:
CID:6858, ChEMBL:CHEMBL3577781, ZINC:ZINC000002504375, FDASRS:WL86YD76N6, SureChEMBL:SCHEMBL96635

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Chemical structure information

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

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

InChIKey:
OPHQOIGEOHXOGX-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 Classifier Superclass: Lignans

NP Classifier Class: Minor lignans

NP-Likeness score: 0.406

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Chemical structure download