1-[5-Hydroxy-2-(1,2,3-trihydroxypropan-2-yl)-1-benzofuran-6-yl]ethanone

Details

• Internal ID: 297bf154-3c28-4c9f-a464-8853bc71a879
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 1-[5-hydroxy-2-(1,2,3-trihydroxypropan-2-yl)-1-benzofuran-6-yl]ethanone
• SMILES (Canonical): CC(=O)C1=C(C=C2C=C(OC2=C1)C(CO)(CO)O)O
• SMILES (Isomeric): CC(=O)C1=C(C=C2C=C(OC2=C1)C(CO)(CO)O)O
• InChI: InChI=1S/C13H14O6/c1-7(16)9-4-11-8(2-10(9)17)3-12(19-11)13(18,5-14)6-15/h2-4,14-15,17-18H,5-6H2,1H3
• InChI Key: MQQQXBUOJBTWKM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₆
• Molecular Weight: 266.25 g/mol
• Exact Mass: 266.07903816 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: -0.20

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
CHEMBL4040	P28482	MAP kinase ERK2	97.83%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.09%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.14%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.45%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.13%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.10%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.94%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.68%	86.33%

Plants that contains it

• Aster koraiensis

Cross-Links

• PubChem: 163192551
• LOTUS: LTS0275572
• wikiData: Q105170217