[(1S)-1-phenylethyl] (E)-3-phenylprop-2-enoate

Details

• Internal ID: 079337fd-b8fa-4809-8bef-a3ca0837b8b6
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters
• IUPAC Name: [(1S)-1-phenylethyl] (E)-3-phenylprop-2-enoate
• SMILES (Canonical): CC(C1=CC=CC=C1)OC(=O)C=CC2=CC=CC=C2
• SMILES (Isomeric): C[C@@H](C1=CC=CC=C1)OC(=O)/C=C/C2=CC=CC=C2
• InChI: InChI=1S/C17H16O2/c1-14(16-10-6-3-7-11-16)19-17(18)13-12-15-8-4-2-5-9-15/h2-14H,1H3/b13-12+/t14-/m0/s1
• InChI Key: CVEWELHXJQWZIR-FNDVETGQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₂
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.10

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
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.39%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	94.02%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.60%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.41%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.76%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.73%	94.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.88%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.02%	94.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.37%	93.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.10%	95.50%
CHEMBL5028	O14672	ADAM10	81.13%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.46%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	80.33%	94.73%

Plants that contains it

• Parastrephia lepidophylla

Cross-Links

• PubChem: 92160848
• LOTUS: LTS0053437
• wikiData: Q104970708