beta-Sitosterol palmitate

Details

• Internal ID: 320f79dd-4597-4879-8beb-0f7ea9e87e31
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(CC)C(C)C)C)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(CC)C(C)C)C)C
• InChI: InChI=1S/C45H80O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h25,34-36,38-42H,8-24,26-33H2,1-7H3
• InChI Key: IWTJDVBNIUPPPB-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₈₀O₂
• Molecular Weight: 653.10 g/mol
• Exact Mass: 652.61583179 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 17.20

Synonyms

• [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
• SE 29:1/16:0
• b-Sitosterol palmitate
• CHEBI:176281

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
CHEMBL240	Q12809	HERG	99.67%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.98%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.63%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.90%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.45%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.49%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.30%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.51%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.16%	93.56%
CHEMBL299	P17252	Protein kinase C alpha	91.38%	98.03%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.29%	85.94%
CHEMBL2996	Q05655	Protein kinase C delta	91.26%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.77%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	89.32%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.15%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.48%	90.71%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.46%	94.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.45%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.38%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.37%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.12%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.61%	82.69%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.55%	92.86%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.28%	89.05%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.65%	97.50%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.71%	89.62%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.09%	94.62%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.85%	97.29%
CHEMBL5028	O14672	ADAM10	80.50%	97.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.34%	92.88%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.05%	95.56%

Plants that contains it

• Angelica archangelica
• Astilbe rubra
• Citrus trifoliata
• Crescentia alata
• Piper betle
• Serenoa repens
• Terminalia catappa
• Vachellia pennatula
• Woodwardia orientalis
• Zanthoxylum leprieurii

Cross-Links

• PubChem: 13747834
• LOTUS: LTS0103065
• wikiData: Q105121861