Stenocarpoquinone B

Details

• Internal ID: 4e71dbc6-c7f2-402d-9552-492d0d16589a
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
• SMILES (Canonical): CC(C)(C1CC2=C(O1)C(=O)C3=CC=CC=C3C2=O)O
• SMILES (Isomeric): CC(C)([C@@H]1CC2=C(O1)C(=O)C3=CC=CC=C3C2=O)O
• InChI: InChI=1S/C15H14O4/c1-15(2,18)11-7-10-12(16)8-5-3-4-6-9(8)13(17)14(10)19-11/h3-6,11,18H,7H2,1-2H3/t11-/m0/s1
• InChI Key: JEXUSWQCJDSVMY-NSHDSACASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.70

Synonyms

• CHEMBL226338

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	97.16%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	94.49%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.87%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.04%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.38%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.38%	93.65%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.80%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.18%	86.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.69%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.24%	89.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.03%	85.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.69%	94.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.60%	83.00%

Plants that contains it

• Avicennia alba
• Avicennia marina
• Stenocarpus salignus

Cross-Links

• PubChem: 44423355
• LOTUS: LTS0200104
• wikiData: Q105126490