Pleurospiroketal E

Details

• Internal ID: 94370f42-2da6-4342-90a4-cadd4c152679
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (2R,6S,7R,7aS)-6,7-dihydroxy-3,5',5',6-tetramethylspiro[4,5,7,7a-tetrahydro-1-benzofuran-2,2'-oxolane]-3'-one
• SMILES (Canonical): CC1=C2CCC(C(C2OC13C(=O)CC(O3)(C)C)O)(C)O
• SMILES (Isomeric): CC1=C2CC[C@]([C@@H]([C@H]2O[C@]13C(=O)CC(O3)(C)C)O)(C)O
• InChI: InChI=1S/C15H22O5/c1-8-9-5-6-14(4,18)12(17)11(9)19-15(8)10(16)7-13(2,3)20-15/h11-12,17-18H,5-7H2,1-4H3/t11-,12+,14-,15+/m0/s1
• InChI Key: BPSGHORSQHEDJO-MYZSUADSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: -0.70

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	94.50%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.61%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.97%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.98%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.89%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.41%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.88%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.85%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	81.69%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.48%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.35%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.24%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584059
• LOTUS: LTS0129024
• wikiData: Q77279052