4-dotriaconta-13,17-dienyl-2-methyl-2H-furan-5-one

Details

• Internal ID: 6813db1e-395b-4fc4-9945-1468e326d502
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: 4-dotriaconta-13,17-dienyl-2-methyl-2H-furan-5-one
• SMILES (Canonical): CCCCCCCCCCCCCCC=CCCC=CCCCCCCCCCCCCC1=CC(OC1=O)C
• SMILES (Isomeric): CCCCCCCCCCCCCCC=CCCC=CCCCCCCCCCCCCC1=CC(OC1=O)C
• InChI: InChI=1S/C37H66O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-34-35(2)39-37(36)38/h16-17,20-21,34-35H,3-15,18-19,22-33H2,1-2H3
• InChI Key: PGJOSPXBOBXUCT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₆O₂
• Molecular Weight: 542.90 g/mol
• Exact Mass: 542.50628134 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 15.80

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
CHEMBL230	P35354	Cyclooxygenase-2	94.26%	89.63%
CHEMBL2581	P07339	Cathepsin D	93.85%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.65%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.14%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.44%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.42%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.69%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.08%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.63%	97.25%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.99%	85.94%
CHEMBL1781	P11387	DNA topoisomerase I	80.36%	97.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.09%	96.37%

Plants that contains it

• Annona muricata

Cross-Links

• PubChem: 85708896
• LOTUS: LTS0238043
• wikiData: Q105208432