1-[2-[(2R)-1-hydroxypropan-2-yl]-1-benzofuran-5-yl]ethanone

Details

• Internal ID: 92076b33-8c37-4aeb-8832-5e4cdbf375cd
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 1-[2-[(2R)-1-hydroxypropan-2-yl]-1-benzofuran-5-yl]ethanone
• SMILES (Canonical): CC(CO)C1=CC2=C(O1)C=CC(=C2)C(=O)C
• SMILES (Isomeric): C[C@H](CO)C1=CC2=C(O1)C=CC(=C2)C(=O)C
• InChI: InChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-6,8,14H,7H2,1-2H3/t8-/m1/s1
• InChI Key: JQXRWQWSAPEQHU-MRVPVSSYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₃
• Molecular Weight: 218.25 g/mol
• Exact Mass: 218.094294304 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 1.90

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
CHEMBL2581	P07339	Cathepsin D	90.29%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.31%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.98%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.27%	91.11%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.89%	81.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.31%	90.71%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	85.55%	87.67%
CHEMBL4208	P20618	Proteasome component C5	83.52%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.61%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.34%	86.33%
CHEMBL1873	P00750	Tissue-type plasminogen activator	80.90%	93.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.02%	97.21%

Plants that contains it

• Ophryosporus charua

Cross-Links

• PubChem: 163034332
• LOTUS: LTS0264293
• wikiData: Q105133738