Cholest-5-en-3-yl acetate

Details

• Internal ID: 025fb909-3580-4929-8746-2b7430ebce26
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters > Cholesteryl esters
• IUPAC Name: [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C
• SMILES (Isomeric): CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C
• InChI: InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3
• InChI Key: XUGISPSHIFXEHZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈O₂
• Molecular Weight: 428.70 g/mol
• Exact Mass: 428.365430770 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 9.10

Synonyms

• Cholesterol, acetate
• [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• Cholest-5-en-3-beta-yl acetate
• 9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl acetate
• Cholest-5-en-3-ol (3.beta.)-, acetate
• SR-01000390345
• Acetic Acid Cholesterol Ester
• 3.beta.-Acetoxycholest-5-ene
• Cholest-5-en-3.beta.-ol acetate
• Cholest-5-en-3.beta.-yl acetate
• NSC-8799
• MFCD00003636
• ACETIC ACID 17-(1,5-DIMETHYL-HEXYL)-DIMETHYL-CYCLOPENTA(A)PHENANTHREN-3-YL ESTER
• (-)Cholesteryl acetate
• ChemDiv1_018908
• DivK1c_003692
• CHEMBL4746582
• SCHEMBL12888146
• HMS640L10
• DTXSID50862276
• NSC8799
• cholest-5-en-3-yl acetate (en)
• AKOS001587850
• AKOS016037956
• CDS1_002652
• CHOLEST-4-EN-3-BETA-YL ACETATE
• SY059042
• VS-08785
• FT-0623722
• SR-01000390345-1
• SR-01000390345-2
• 3|A-Acetoxy-5-cholestene,3|A-Hydroxy-5-cholestene 3-acetate,5-Cholesten-3|A-ol 3-acetate
• ACETIC ACID 17-(1,5-DI-ME-HEXYL)-10,13-DI-ME-CYCLOPENTA(A)PHENANTHREN-3-YL ESTER

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	98.99%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.93%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.64%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.06%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.45%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.61%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.83%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.72%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.41%	100.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.55%	85.31%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.49%	82.69%
CHEMBL226	P30542	Adenosine A1 receptor	85.89%	95.93%
CHEMBL237	P41145	Kappa opioid receptor	83.68%	98.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.58%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.93%	99.17%
CHEMBL5028	O14672	ADAM10	82.05%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.19%	91.19%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.85%	94.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.61%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.07%	95.89%

Plants that contains it

• Aegiphila obducta
• Baccharoides anthelmintica
• Cajanus cajan
• Digitalis purpurea
• Dioscorea polystachya
• Wrightia tinctoria
• Zea mays

Cross-Links

• PubChem: 222529
• LOTUS: LTS0080498
• wikiData: Q105342269