Methyl 3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylate

Details

• Internal ID: e29ba7b6-7b73-4099-9179-9fcbe9b59635
• Taxonomy: Organoheterocyclic compounds > Coumarans
• IUPAC Name: methyl 3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylate
• SMILES (Canonical): CC(C)(C1C(C2=C(O1)C=CC(=C2)C(=O)OC)O)O
• SMILES (Isomeric): CC(C)(C1C(C2=C(O1)C=CC(=C2)C(=O)OC)O)O
• InChI: InChI=1S/C13H16O5/c1-13(2,16)11-10(14)8-6-7(12(15)17-3)4-5-9(8)18-11/h4-6,10-11,14,16H,1-3H3
• InChI Key: GKOKTCIFCOZALS-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₅
• Molecular Weight: 252.26 g/mol
• Exact Mass: 252.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 1.20

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
CHEMBL1293294	P51151	Ras-related protein Rab-9A	92.08%	87.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.75%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.69%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.37%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.62%	86.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.45%	81.11%
CHEMBL2581	P07339	Cathepsin D	86.21%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.70%	85.14%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.87%	95.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.50%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.27%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.45%	91.07%

Plants that contains it

• Piper hispidum

Cross-Links

• PubChem: 68844368
• LOTUS: LTS0173929
• wikiData: Q105010171