2-Phenylethyl 3,4,5-trimethoxybenzoate

Details

• Internal ID: aecea074-eebd-42dc-9bc3-bab35a830a0f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives
• IUPAC Name: 2-phenylethyl 3,4,5-trimethoxybenzoate
• SMILES (Canonical): COC1=CC(=CC(=C1OC)OC)C(=O)OCCC2=CC=CC=C2
• SMILES (Isomeric): COC1=CC(=CC(=C1OC)OC)C(=O)OCCC2=CC=CC=C2
• InChI: InChI=1S/C18H20O5/c1-20-15-11-14(12-16(21-2)17(15)22-3)18(19)23-10-9-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
• InChI Key: YKNLIFSOJRQDDZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₅
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.13107373 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 3.60

Synonyms

There are no found synonyms.

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	97.18%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.30%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.00%	99.17%
CHEMBL2535	P11166	Glucose transporter	90.91%	98.75%
CHEMBL2581	P07339	Cathepsin D	87.37%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	85.14%	90.20%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.45%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.34%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.99%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.72%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.59%	96.95%
CHEMBL4208	P20618	Proteasome component C5	81.56%	90.00%

Plants that contains it

• Eucalyptus aggregata

Cross-Links

• PubChem: 78776771
• LOTUS: LTS0034380
• wikiData: Q105349784