(20r,24s)-5alpha-Cholestane-3beta,6beta,8,15alpha,24-pentaol

Details

• Internal ID: 6e567239-6394-41aa-8f95-f0c5d3cbbff9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives
• IUPAC Name: (3S,5S,6R,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
• SMILES (Canonical): CC(C)C(CCC(C)C1CC(C2C1(CCC3C2(CC(C4C3(CCC(C4)O)C)O)O)C)O)O
• SMILES (Isomeric): C[C@H](CC[C@@H](C(C)C)O)[C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C)O
• InChI: InChI=1S/C27H48O5/c1-15(2)20(29)7-6-16(3)18-13-21(30)24-26(18,5)11-9-23-25(4)10-8-17(28)12-19(25)22(31)14-27(23,24)32/h15-24,28-32H,6-14H2,1-5H3/t16-,17+,18-,19-,20+,21+,22-,23-,24-,25+,26-,27+/m1/s1
• InChI Key: SOWQHVUKEGVMMG-WRQAORMYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₈O₅
• Molecular Weight: 452.70 g/mol
• Exact Mass: 452.35017463 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 3.90

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.02%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.51%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	96.02%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.07%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.67%	95.93%
CHEMBL233	P35372	Mu opioid receptor	91.64%	97.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.20%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.14%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	90.30%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.02%	82.69%
CHEMBL237	P41145	Kappa opioid receptor	89.67%	98.10%
CHEMBL238	Q01959	Dopamine transporter	88.65%	95.88%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.61%	92.86%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.34%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.84%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.67%	96.47%
CHEMBL2581	P07339	Cathepsin D	87.62%	98.95%
CHEMBL268	P43235	Cathepsin K	85.71%	96.85%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.62%	98.05%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.10%	83.10%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.98%	85.31%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.77%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.90%	95.89%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	82.84%	99.00%
CHEMBL236	P41143	Delta opioid receptor	82.55%	99.35%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	82.36%	96.03%
CHEMBL2996	Q05655	Protein kinase C delta	82.14%	97.79%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.14%	97.14%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.86%	91.03%
CHEMBL4581	P52732	Kinesin-like protein 1	81.47%	93.18%
CHEMBL4444	P04070	Vitamin K-dependent protein C	80.44%	93.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.40%	89.05%
CHEMBL1871	P10275	Androgen Receptor	80.20%	96.43%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.11%	98.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129756363
• LOTUS: LTS0127695
• wikiData: Q105257263