1-(1-Benzofuran-5-yl)propane-1,2-diol

Details

• Internal ID: e263ee43-9b2b-4b96-8c43-ed68dcdd1e3d
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 1-(1-benzofuran-5-yl)propane-1,2-diol
• SMILES (Canonical): CC(C(C1=CC2=C(C=C1)OC=C2)O)O
• SMILES (Isomeric): CC(C(C1=CC2=C(C=C1)OC=C2)O)O
• InChI: InChI=1S/C11H12O3/c1-7(12)11(13)9-2-3-10-8(6-9)4-5-14-10/h2-7,11-13H,1H3
• InChI Key: VLDBXYBZWJAALF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₃
• Molecular Weight: 192.21 g/mol
• Exact Mass: 192.078644241 g/mol
• Topological Polar Surface Area (TPSA): 53.60 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
CHEMBL2581	P07339	Cathepsin D	93.78%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.65%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.60%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.94%	93.65%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.35%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.99%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.31%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	82.76%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.73%	93.56%
CHEMBL4208	P20618	Proteasome component C5	80.25%	90.00%

Plants that contains it

• Ayapana amygdalina

Cross-Links

• PubChem: 101413131
• LOTUS: LTS0223693
• wikiData: Q105206409