3-Hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione

Details

• Internal ID: 78f9b492-1e30-4f8b-b8f5-55ba70b5898c
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
• SMILES (Canonical): CC(C)(C1C(C2=C(O1)C(=O)C3=CC=CC=C3C2=O)O)O
• SMILES (Isomeric): CC(C)(C1C(C2=C(O1)C(=O)C3=CC=CC=C3C2=O)O)O
• InChI: InChI=1S/C15H14O5/c1-15(2,19)14-12(18)9-10(16)7-5-3-4-6-8(7)11(17)13(9)20-14/h3-6,12,14,18-19H,1-2H3
• InChI Key: AAULQOBOWPLXLU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₅
• Molecular Weight: 274.27 g/mol
• Exact Mass: 274.08412354 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.10

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.95%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.15%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.71%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.31%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.34%	93.65%
CHEMBL1951	P21397	Monoamine oxidase A	87.34%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.64%	89.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.24%	85.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.31%	93.56%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.94%	100.00%

Plants that contains it

• Avicennia marina

Cross-Links

• PubChem: 73324230
• LOTUS: LTS0053947
• wikiData: Q104908361