2(5H)-Furanone, 5-methyl-3-[12-[3-(3-octadecenyl)oxiranyl]dodecyl]-

Details

• Internal ID: d642f5a5-bb43-428b-8662-7274c6dbc50c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: 2-methyl-4-[12-(3-octadec-3-enyloxiran-2-yl)dodecyl]-2H-furan-5-one
• InChI: InChI=1S/C37H66O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-35-36(40-35)31-28-25-22-19-16-15-17-20-23-26-29-34-32-33(2)39-37(34)38/h21,24,32-33,35-36H,3-20,22-23,25-31H2,1-2H3
• InChI Key: MKKPDARISYEUBT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₆O₃
• Molecular Weight: 558.90 g/mol
• Exact Mass: 558.50119596 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 14.90

Synonyms

• 2(5H)-Furanone, 5-methyl-3-[12-[3-(3-octadecenyl)oxiranyl]dodecyl]-
• 178330-56-8

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	96.56%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	93.68%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.43%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.65%	92.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.29%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.88%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.05%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.42%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.62%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.89%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.54%	96.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.90%	100.00%

Plants that contains it

• Annona mucosa

Cross-Links

• PubChem: 85236742
• LOTUS: LTS0064576
• wikiData: Q105166041