Stigmastanol acetate

Details

• Internal ID: a1683a02-fcbe-4f97-87c3-3c98b5dcb7c5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C)C(C)C
• SMILES (Isomeric): CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(C)C
• InChI: InChI=1S/C31H54O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h20-21,23-29H,8-19H2,1-7H3/t21-,23-,24+,25+,26+,27-,28+,29+,30+,31-/m1/s1
• InChI Key: UOLJGJFAVGOXAH-FATFFRGYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₄O₂
• Molecular Weight: 458.80 g/mol
• Exact Mass: 458.412380961 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 10.70

Synonyms

• Clerostanol acetate
• UNII-25KQ8D914G
• dihydro-beta-Sitosteryl acetate
• 5alpha-Sitostan-3beta-ol acetate
• 25KQ8D914G
• 5beta-Stigmastan-3beta-yl acetate
• 5alpha-Stigmastan-3beta-ol, acetate
• 2364-21-8
• Stigmastan-3-ol, acetate, (3beta,5alpha)-
• Stigmastan-3-ol, 3-acetate, (3beta,5alpha)-
• 5.alpha.-Stigmastan-3.beta.-ol, acetate
• Stigmastan-3-ol, acetate, (3.beta.,5.alpha.)-
• BETA-SITOSTANYL ACETATE
• SCHEMBL4735244
• DTXSID50178309
• UOLJGJFAVGOXAH-FATFFRGYSA-N
• DIHYDRO-.BETA.-SITOSTERYL ACETATE
• 5.ALPHA.-SITOSTAN-3.BETA.-OL ACETATE
• 5.BETA.-STIGMASTAN-3.BETA.-YL ACETATE
• Q27253972
• STIGMASTAN-3-OL, 3-ACETATE, (3.BETA.,5.ALPHA.)-

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	98.24%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.14%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.48%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.22%	95.89%
CHEMBL2581	P07339	Cathepsin D	90.76%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.71%	82.69%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.67%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.57%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	89.64%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.97%	91.11%
CHEMBL240	Q12809	HERG	88.93%	89.76%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.52%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.51%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.46%	97.50%
CHEMBL237	P41145	Kappa opioid receptor	84.17%	98.10%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.11%	96.77%
CHEMBL2996	Q05655	Protein kinase C delta	83.90%	97.79%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.76%	89.05%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.93%	89.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.80%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.04%	96.95%
CHEMBL202	P00374	Dihydrofolate reductase	81.45%	89.92%
CHEMBL233	P35372	Mu opioid receptor	81.45%	97.93%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.27%	94.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.23%	96.47%
CHEMBL236	P41143	Delta opioid receptor	80.94%	99.35%

Plants that contains it

• Aegiphila obducta
• Baccharoides anthelmintica
• Cajanus cajan
• Dioscorea polystachya
• Zea mays

Cross-Links

• PubChem: 13988628
• LOTUS: LTS0067968
• wikiData: Q27253972