Debilisone D

Details

• Internal ID: 2289a7f3-44f5-4023-a1ee-fd9a5b2b672f
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3S,5S)-5-(hydroxymethyl)-3-[(15Z)-icosa-15,19-dien-11,13-diynyl]oxolan-2-one
• SMILES (Canonical): C=CCCC=CC#CC#CCCCCCCCCCCC1CC(OC1=O)CO
• SMILES (Isomeric): C=CCC/C=C\C#CC#CCCCCCCCCCC[C@H]1C[C@H](OC1=O)CO
• InChI: InChI=1S/C25H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-24(22-26)28-25(23)27/h2,5-6,23-24,26H,1,3-4,11-22H2/b6-5-/t23-,24-/m0/s1
• InChI Key: JOOSDMFXDYLQBI-IBIPGRCGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₃
• Molecular Weight: 384.60 g/mol
• Exact Mass: 384.26644501 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 7.40

Synonyms

• CHEMBL1215990

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.80%	91.11%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	89.41%	92.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.75%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.93%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.30%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.69%	89.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.11%	97.09%
CHEMBL325	Q13547	Histone deacetylase 1	85.79%	95.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.75%	95.56%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.15%	97.47%
CHEMBL2996	Q05655	Protein kinase C delta	80.85%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.60%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.22%	95.89%

Plants that contains it

• Polyalthia debilis

Cross-Links

• PubChem: 46919583
• LOTUS: LTS0076485
• wikiData: Q105132448