3beta,5alpha,6beta-Trihydroxycholestane

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	70264896-7824-46f6-9a76-12064e210576
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name	(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
SMILES (Canonical)	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C
SMILES (Isomeric)	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C
InChI	InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1
InChI Key	YMMFNKXZULYSOQ-RUXQDQFYSA-N
Popularity	208 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₇H₄₈O₃
Molecular Weight	420.70 g/mol
Exact Mass	420.36034539 g/mol
Topological Polar Surface Area (TPSA)	60.70 Å²
XlogP	7.00

Synonyms

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3beta,5alpha,6beta-Trihydroxycholestane

Cholestane-3beta,5alpha,6beta-triol

5alpha,6beta-Dihydroxycholestanol

Cholesta-3beta,5alpha,6beta-triol

CCRIS 2836

Cholestane-3,5,6-triol, (3beta,5alpha,6beta)-

Cholestane-3-beta,5-alpha,6-beta-triol

5-alpha,6-beta-Dihydroxycholestanol

CHEBI:28082

5XAB8PH90A

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2027	Q9UHC9	Niemann-Pick C1-like protein 1	1700 nM	EC50	PMID: 24928400

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.75%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.15%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	96.51%	95.93%
CHEMBL2179	P04062	Beta-glucocerebrosidase	96.18%	85.31%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.84%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	93.34%	90.17%
CHEMBL4302	P08183	P-glycoprotein 1	92.46%	92.98%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.38%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.19%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.92%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.61%	95.58%
CHEMBL1871	P10275	Androgen Receptor	90.42%	96.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.06%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.95%	92.86%
CHEMBL299	P17252	Protein kinase C alpha	87.75%	98.03%
CHEMBL3837	P07711	Cathepsin L	87.09%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.69%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	86.62%	97.79%
CHEMBL238	Q01959	Dopamine transporter	86.59%	95.88%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.39%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.20%	98.05%
CHEMBL236	P41143	Delta opioid receptor	86.19%	99.35%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.83%	90.71%
CHEMBL237	P41145	Kappa opioid receptor	85.65%	98.10%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.26%	96.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.25%	89.05%
CHEMBL332	P03956	Matrix metalloproteinase-1	84.43%	94.50%
CHEMBL2581	P07339	Cathepsin D	83.72%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.67%	96.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.31%	93.56%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	83.08%	97.86%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.83%	95.00%
CHEMBL242	Q92731	Estrogen receptor beta	82.53%	98.35%
CHEMBL2514	O95665	Neurotensin receptor 2	81.21%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.09%	98.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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Ageratina sternbergiana

Astragalus sevangensis