3-Phenyl-prop-2-enoic acid butyl ester

Details

• Internal ID: 96db929b-0045-4af0-95c6-e302f93683f3
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters
• IUPAC Name: butyl 3-phenylprop-2-enoate
• SMILES (Canonical): CCCCOC(=O)C=CC1=CC=CC=C1
• SMILES (Isomeric): CCCCOC(=O)C=CC1=CC=CC=C1
• InChI: InChI=1S/C13H16O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3
• InChI Key: OHHIVLJVBNCSHV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₂
• Molecular Weight: 204.26 g/mol
• Exact Mass: 204.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.90

Synonyms

• NCIOpen2_003821
• DTXSID0060226
• OHHIVLJVBNCSHV-UHFFFAOYSA-N
• MFCD00051560
• SY317363
• FT-0623306

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	97.63%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	96.03%	90.17%
CHEMBL2581	P07339	Cathepsin D	94.75%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.14%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.73%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.78%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.64%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.20%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.83%	91.11%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.77%	91.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.20%	93.56%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.20%	80.78%
CHEMBL5028	O14672	ADAM10	80.02%	97.50%

Plants that contains it

• Mandragora officinarum

Cross-Links

• PubChem: 10861
• LOTUS: LTS0052415
• wikiData: Q105192079