17-(5-hydroxypentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
| Internal ID | 07d3c132-fda0-4f3c-9e41-ad9fbadd2ead |
| 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 | 17-(5-hydroxypentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol |
| SMILES (Canonical) | CC(CCCO)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C |
| SMILES (Isomeric) | CC(CCCO)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C |
| InChI | InChI=1S/C24H42O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h14-22,25-28H,4-13H2,1-3H3 |
| InChI Key | BMSROUVLRAQRBY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H42O4 |
| Molecular Weight | 394.60 g/mol |
| Exact Mass | 394.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of 17-(5-hydroxypentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol](https://plantaedb.com/storage/docs/compounds/2023/11/30c992c0-86e1-11ee-b0dc-bfdf00c9556a.jpg "2D Structure of 17-(5-hydroxypentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 |
870 nM |
EC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.08% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.09% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.09% | 96.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.06% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.55% | 97.09% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 90.51% | 96.03% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 90.39% | 98.35% |
| CHEMBL238 | Q01959 | Dopamine transporter | 89.94% | 95.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.84% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.58% | 97.93% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.57% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.97% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.53% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.00% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.34% | 98.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.20% | 95.58% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.63% | 97.79% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.20% | 92.86% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.09% | 99.35% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.67% | 89.05% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.50% | 90.08% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.48% | 96.61% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.52% | 85.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.45% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.35% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.83% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.61% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.41% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.16% | 90.71% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.06% | 98.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.73% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.72% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.49% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.13% | 94.66% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.73% | 87.45% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.62% | 97.63% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 80.56% | 96.67% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.46% | 98.46% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.15% | 97.23% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.10% | 92.78% |
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.
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| There are no matching plants. |
| PubChem | 4147758 |
| LOTUS | LTS0211682 |
| wikiData | Q104938541 |