Benzoesaurecoumarylester

Details

• Internal ID: 96437ac6-976d-4da9-8d7a-f8f517eb086f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(E)-3-(4-hydroxyphenyl)prop-2-enyl] benzoate
• SMILES (Canonical): C1=CC=C(C=C1)C(=O)OCC=CC2=CC=C(C=C2)O
• SMILES (Isomeric): C1=CC=C(C=C1)C(=O)OC/C=C/C2=CC=C(C=C2)O
• InChI: InChI=1S/C16H14O3/c17-15-10-8-13(9-11-15)5-4-12-19-16(18)14-6-2-1-3-7-14/h1-11,17H,12H2/b5-4+
• InChI Key: DEBHPFIVFPIXBT-SNAWJCMRSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₃
• Molecular Weight: 254.28 g/mol
• Exact Mass: 254.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.60

Synonyms

• SCHEMBL8385274

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.53%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	91.89%	91.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.39%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.29%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.25%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.96%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.08%	91.11%
CHEMBL3194	P02766	Transthyretin	85.55%	90.71%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.25%	89.67%
CHEMBL2581	P07339	Cathepsin D	82.72%	98.95%
CHEMBL2535	P11166	Glucose transporter	81.60%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.16%	95.50%

Plants that contains it

• Styrax benzoin

Cross-Links

• PubChem: 23262685
• LOTUS: LTS0046552
• wikiData: Q104977033