3,4,5-Triacetoxybenzoic acid methyl ester

Details

• Internal ID: 3a40886b-9a89-4b15-b76f-cbf79cc38578
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: methyl 3,4,5-triacetyloxybenzoate
• SMILES (Canonical): CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC(=O)C)C(=O)OC
• SMILES (Isomeric): CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC(=O)C)C(=O)OC
• InChI: InChI=1S/C14H14O8/c1-7(15)20-11-5-10(14(18)19-4)6-12(21-8(2)16)13(11)22-9(3)17/h5-6H,1-4H3
• InChI Key: MUMZGNKYLGOJDC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₈
• Molecular Weight: 310.26 g/mol
• Exact Mass: 310.06886740 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 1.00

Synonyms

• 5-(Methoxycarbonyl)benzene-1,2,3-triyl triacetate
• Methyl 3,4,5-triacetyloxybenzoate
• 3,4,5-Triacetoxybenzoic acid methyl ester
• SCHEMBL3778844
• methyl 3,4,5-triacetoxybenzenoate

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
CHEMBL3060	Q9Y345	Glycine transporter 2	89.68%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.15%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	88.31%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.03%	96.09%
CHEMBL4208	P20618	Proteasome component C5	84.66%	90.00%
CHEMBL2535	P11166	Glucose transporter	83.99%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.54%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.04%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.99%	96.95%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.51%	81.11%

Plants that contains it

• Vernicia fordii

Cross-Links

• PubChem: 10924932
• LOTUS: LTS0058893
• wikiData: Q105172576