2,4,6-Trimethoxyphenyl acetate

Details

• Internal ID: d32e729d-2e9f-4276-98c8-e9495e68dbda
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: (2,4,6-trimethoxyphenyl) acetate
• SMILES (Canonical): CC(=O)OC1=C(C=C(C=C1OC)OC)OC
• SMILES (Isomeric): CC(=O)OC1=C(C=C(C=C1OC)OC)OC
• InChI: InChI=1S/C11H14O5/c1-7(12)16-11-9(14-3)5-8(13-2)6-10(11)15-4/h5-6H,1-4H3
• InChI Key: LQLIWGLJAHTMMY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₅
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.08412354 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 1.60

Synonyms

• SCHEMBL3326825
• CHEBI:174166
• (2,4,6-trimethoxyphenyl) acetate

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.89%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.65%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.49%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.36%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.18%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.87%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.38%	94.00%
CHEMBL2535	P11166	Glucose transporter	82.84%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.71%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.34%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.24%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.39%	94.45%

Plants that contains it

• Eucalyptus globulus

Cross-Links

• PubChem: 68597137
• LOTUS: LTS0267203
• wikiData: Q105155603