Methyl 5-(2-phenylethenyl)furan-2-carboxylate

Details

• Internal ID: e21403c7-27be-4576-b042-2cc7bdce751c
• Taxonomy: Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acid esters
• IUPAC Name: methyl 5-(2-phenylethenyl)furan-2-carboxylate
• SMILES (Canonical): COC(=O)C1=CC=C(O1)C=CC2=CC=CC=C2
• SMILES (Isomeric): COC(=O)C1=CC=C(O1)C=CC2=CC=CC=C2
• InChI: InChI=1S/C14H12O3/c1-16-14(15)13-10-9-12(17-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3
• InChI Key: AOZSTVUUWCWVDE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₃
• Molecular Weight: 228.24 g/mol
• Exact Mass: 228.078644241 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 3.50

Synonyms

• 66417-74-1
• DTXSID30792461

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.65%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.63%	96.00%
CHEMBL2581	P07339	Cathepsin D	92.57%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.78%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.48%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.15%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	88.58%	94.73%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	88.54%	87.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.51%	95.56%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.26%	81.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.77%	96.95%
CHEMBL5028	O14672	ADAM10	82.56%	97.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.52%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	81.03%	90.17%

Plants that contains it

• Renealmia nicolaioides

Cross-Links

• PubChem: 71369438
• LOTUS: LTS0133773
• wikiData: Q82761341