3-Phenylprop-2-en-1-yl benzoate

Details

• Internal ID: 230ff8dc-4266-4170-82b5-47cae6f1880e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: 3-phenylprop-2-enyl benzoate
• SMILES (Canonical): C1=CC=C(C=C1)C=CCOC(=O)C2=CC=CC=C2
• SMILES (Isomeric): C1=CC=C(C=C1)C=CCOC(=O)C2=CC=CC=C2
• InChI: InChI=1S/C16H14O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-12H,13H2
• InChI Key: UARVBDPGNUHYQT-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₂
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.60

Synonyms

• DTXSID1052169
• 3-Phenylprop-2-en-1-yl benzoate
• AKOS033714291

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	94.61%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.93%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.52%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.41%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.74%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.21%	94.62%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.85%	91.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.35%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.82%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.75%	93.99%

Plants that contains it

• Desmos chinensis

Cross-Links

• PubChem: 316771
• LOTUS: LTS0125380
• wikiData: Q72460919