3,4,5-Trimethoxybenzaldehyde

Details

• Internal ID: 76002ad5-06d5-426f-9fbe-086f6acf694b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives
• IUPAC Name: 3,4,5-trimethoxybenzaldehyde
• SMILES (Canonical): COC1=CC(=CC(=C1OC)OC)C=O
• SMILES (Isomeric): COC1=CC(=CC(=C1OC)OC)C=O
• InChI: InChI=1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3
• InChI Key: OPHQOIGEOHXOGX-UHFFFAOYSA-N
• Popularity: 369 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.20 g/mol
• Exact Mass: 196.07355886 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 0.90

Synonyms

• 86-81-7
• Benzaldehyde, 3,4,5-trimethoxy-
• MFCD00003364
• 3,4,5-trimethoxy benzaldehyde
• 3,4,5-trimethoxy-benzaldehyde
• WL86YD76N6
• NSC-16692
• EINECS 201-701-6
• NSC 16692
• BRN 0395163
• UNII-WL86YD76N6
• BENZALDEHYDE,3,4,5-TRIMETHOXY-
• AI3-36673
• NSC16692
• Trimethoprim Intermediates
• 3,5-Trimethoxybenzaldehyde
• SCHEMBL96635
• 3,4,5 trimethoxybenzaldehyde
• 4-08-00-02719 (Beilstein Handbook Reference)
• 3,4,5 -trimethoxybenzaldehyde
• 3,4,5,-trimethoxybenzaldehyde
• CHEMBL3577781
• DTXSID4058948
• 3, 4, 5-trimethoxybenzaldehyde
• 3,4,5,-trimethoxy benzaldehyde
• 3, 4, 5-trimethoxy-benzaldehyde
• BCP30525
• STR03224
• 3,4,5-Trimethoxybenzoic Acid,(S)
• AC7996
• NSC778227
• 3,4,5-Trimethoxybenzaldehyde, 98%
• AKOS000118928
• CCG-231504
• CS-W010602
• HY-W009886
• NSC-778227
• AC-11732
• PD002060
• SY010811
• FT-0614154
• FT-0675584
• FT-0675585
• T0059
• EN300-19082
• A841837
• W-104057
• Q15634093
• 3,4,5-Trimethoxybenzaldehyde, purum, >=98.0% (HPLC)
• F3099-6595
• Z104472688
• InChI=1/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.91%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.47%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.09%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.32%	86.33%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	86.35%	98.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.20%	99.17%
CHEMBL2535	P11166	Glucose transporter	81.19%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	81.09%	90.20%
CHEMBL4208	P20618	Proteasome component C5	80.96%	90.00%

Plants that contains it

• Cassia grandis
• Chloranthus anhuiensis
• Piper solmsianum
• Zanthoxylum ailanthoides

Cross-Links

• PubChem: 6858
• LOTUS: LTS0019124
• wikiData: Q15634093