(2S)-4-[(13R)-13-[(2S,3R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]-3-hydroxyoxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one

Details

• Internal ID: 2cc091e5-88f1-4567-8077-c226eca254d6
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: (2S)-4-[(13R)-13-[(2S,3R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]-3-hydroxyoxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
• SMILES (Canonical): CCCCCCC(CCCC(C1CCC(O1)C2CC(C(O2)C(CCCCCCCCCCCCC3=CC(OC3=O)C)O)O)O)O
• SMILES (Isomeric): CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2C[C@H]([C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O)O)O
• InChI: InChI=1S/C37H66O8/c1-3-4-5-15-19-29(38)20-17-22-30(39)33-23-24-34(44-33)35-26-32(41)36(45-35)31(40)21-16-13-11-9-7-6-8-10-12-14-18-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29-,30-,31+,32+,33+,34+,35+,36-/m0/s1
• InChI Key: ZYUXJOCCSWDREX-ZIJWQAAMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₆O₈
• Molecular Weight: 638.90 g/mol
• Exact Mass: 638.47576906 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 9.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.39%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.76%	97.25%
CHEMBL2581	P07339	Cathepsin D	97.25%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.67%	91.11%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	93.59%	85.94%
CHEMBL230	P35354	Cyclooxygenase-2	91.53%	89.63%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.67%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.61%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.66%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.65%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.55%	97.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.55%	92.86%
CHEMBL3401	O75469	Pregnane X receptor	87.53%	94.73%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.55%	95.58%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.89%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.49%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.16%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	82.76%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.97%	89.00%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.80%	80.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.43%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.33%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.04%	97.29%

Plants that contains it

• Annona squamosa

Cross-Links

• PubChem: 162906434
• LOTUS: LTS0056799
• wikiData: Q105386450