Butyric Acid Cinnamyl Ester

Details

• Internal ID: 1487a21e-52b1-4bce-85e2-ab06eb757afe
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 3-phenylprop-2-enyl butanoate
• SMILES (Canonical): CCCC(=O)OCC=CC1=CC=CC=C1
• SMILES (Isomeric): CCCC(=O)OCC=CC1=CC=CC=C1
• InChI: InChI=1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3
• InChI Key: YZYPQKZWNXANRB-UHFFFAOYSA-N
• Popularity: 1 reference 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: 3.10

Synonyms

• DTXSID2059277
• AKOS028108455
• TRANS-BUTYRIC ACID CINNAMYL ESTER
• C2438
• FT-0623844
• FT-0695779
• D95717

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
CHEMBL221	P23219	Cyclooxygenase-1	94.39%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.49%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.19%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.47%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.28%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.71%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.55%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.01%	91.11%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.03%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	80.65%	94.73%

Plants that contains it

• Solanum habrochaites

Cross-Links

• PubChem: 7664
• LOTUS: LTS0042988
• wikiData: Q105369607