3,4,5-Trimethoxyphenyl acetate

Details

• Internal ID: 87c4fd2e-66fa-4ab6-b5bc-f222be9240ee
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: (3,4,5-trimethoxyphenyl) acetate
• SMILES (Canonical): CC(=O)OC1=CC(=C(C(=C1)OC)OC)OC
• SMILES (Isomeric): CC(=O)OC1=CC(=C(C(=C1)OC)OC)OC
• InChI: InChI=1S/C11H14O5/c1-7(12)16-8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3
• InChI Key: ASPRESJSDRJZBN-UHFFFAOYSA-N
• Popularity: 1 reference 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

• 17742-46-0
• (3,4,5-trimethoxyphenyl) acetate
• NSC 123859
• NSC123859
• SCHEMBL736176
• DTXSID20298523
• ASPRESJSDRJZBN-UHFFFAOYSA-N
• CHEBI:172465
• NSC-123859
• AC-776/41252552

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	95.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.35%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.00%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.86%	86.33%
CHEMBL2535	P11166	Glucose transporter	85.80%	98.75%
CHEMBL4208	P20618	Proteasome component C5	85.20%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.74%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.14%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.51%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.08%	92.62%

Plants that contains it

• Eucalyptus globulus

Cross-Links

• PubChem: 276280
• LOTUS: LTS0064376
• wikiData: Q82040375