[(E)-3-phenylprop-2-enyl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: 74244a8c-91ca-4599-90f9-a1123218c017
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: [(E)-3-phenylprop-2-enyl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCC=CC1=CC=CC=C1
• SMILES (Isomeric): C/C=C(/C)\C(=O)OC/C=C/C1=CC=CC=C1
• InChI: InChI=1S/C14H16O2/c1-3-12(2)14(15)16-11-7-10-13-8-5-4-6-9-13/h3-10H,11H2,1-2H3/b10-7+,12-3-
• InChI Key: KRNURAJANZKGQN-QVSSJFJDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₂
• Molecular Weight: 216.27 g/mol
• Exact Mass: 216.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.50

Synonyms

• [(E)-3-phenylprop-2-enyl] (Z)-2-methylbut-2-enoate
• Cinnamyl tiglate, E-
• (E)-Cinnamyl angelate
• KRNURAJANZKGQN-QVSSJFJDSA-N
• DTXSID701024814

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	94.10%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.59%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.23%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.78%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.90%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.43%	94.62%
CHEMBL2581	P07339	Cathepsin D	87.65%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.04%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	85.95%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.24%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.15%	95.50%

Plants that contains it

• Culcitium albifolium

Cross-Links

• PubChem: 6432955
• LOTUS: LTS0177679
• wikiData: Q105145133