[(3S,5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate

Details

• Internal ID: 8e0f04de-37c4-49cc-a0a4-3ea1cbd81e69
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3S,5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(CCC4(C3=CCC2C1(C)C)C)C5CC(OC5O)C6C(O6)(C)C)C)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H](CC[C@@]4(C3=CC[C@H]2C1(C)C)C)[C@@H]5C[C@@H](O[C@H]5O)[C@@H]6C(O6)(C)C)C)C
• InChI: InChI=1S/C48H82O5/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-41(49)52-40-29-30-46(6)36-28-32-47(7)35(34-33-38(51-43(34)50)42-45(4,5)53-42)27-31-48(47,8)37(36)25-26-39(46)44(40,2)3/h25,34-36,38-40,42-43,50H,9-24,26-33H2,1-8H3/t34-,35-,36-,38+,39-,40-,42+,43+,46+,47-,48+/m0/s1
• InChI Key: BOCMUTMYWRQYPT-KOCNPPOPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₂O₅
• Molecular Weight: 739.20 g/mol
• Exact Mass: 738.61622571 g/mol
• Topological Polar Surface Area (TPSA): 68.30 Ų
• XlogP: 15.00

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	99.47%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.20%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.97%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.53%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	94.48%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.40%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.57%	97.09%
CHEMBL299	P17252	Protein kinase C alpha	89.73%	98.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.56%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.47%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.86%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.46%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.46%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.71%	92.62%
CHEMBL2996	Q05655	Protein kinase C delta	86.27%	97.79%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.04%	85.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.71%	86.33%
CHEMBL1871	P10275	Androgen Receptor	85.35%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.86%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.82%	82.69%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.71%	100.00%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	82.62%	90.24%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.10%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.56%	93.56%
CHEMBL2581	P07339	Cathepsin D	81.53%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.57%	99.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.09%	94.33%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 163047581
• LOTUS: LTS0057253
• wikiData: Q104939157