3beta,5alpha,6beta-Trihydroxycholestane
| 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 |
| Molecular Formula | C27H48O3 |
| Molecular Weight | 420.70 g/mol |
| Exact Mass | 420.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 7.00 |
| 3beta,5alpha,6beta-Trihydroxycholestane |
| Cholestane-3beta,5alpha,6beta-triol |
| 5alpha,6beta-Dihydroxycholestanol |
| Cholesta-3beta,5alpha,6beta-triol |
| CCRIS 2836 |
| Cholestane-3-beta,5-alpha,6-beta-triol |
| 3beta,5alpha,6beta-Cholestanetriol |
| 5-alpha,6-beta-Dihydroxycholestanol |
| CHEBI:28082 |
| 3|A,5|A,6|A-Trihydroxycholestane |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Ageratina sternbergiana |
| Astragalus sevangensis |
| Citrus × aurantium |
| Cleome dodecandra |
| Elsholtzia blanda |
| Prunus tomentosa |
| PubChem | 91498 |
| NPASS | NPC228994 |
| ChEMBL | CHEMBL1278089 |
| LOTUS | LTS0016149 |
| wikiData | Q27103493 |