17-(7-Hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol
| Internal ID | 66b3efdd-3f30-4bb4-9bd8-e6dd380d8ee1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 17-(7-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H50O6/c1-15(17(3)14-29)6-7-16(2)22-24(32)25(33)23-19-12-21(31)28(34)13-18(30)8-11-27(28,5)20(19)9-10-26(22,23)4/h15-25,29-34H,6-14H2,1-5H3 |
| InChI Key | CDEMGKFMWUZXGA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H50O6 |
| Molecular Weight | 482.70 g/mol |
| Exact Mass | 482.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of 17-(7-Hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol](https://plantaedb.com/storage/docs/compounds/2023/11/bd046d40-864b-11ee-a2f9-c7f50fc9e9d6.jpg "2D Structure of 17-(7-Hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| 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 | 98.45% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.24% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.14% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.18% | 97.25% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 91.83% | 97.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.63% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.07% | 95.58% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.79% | 89.05% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.54% | 92.86% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.76% | 98.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.64% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.44% | 97.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.04% | 92.98% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.34% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.90% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.74% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.07% | 95.89% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 86.01% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.62% | 96.43% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.74% | 96.61% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.37% | 95.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.34% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.72% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.69% | 98.33% |
| CHEMBL204 | P00734 | Thrombin | 81.61% | 96.01% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.59% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.47% | 95.89% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.22% | 95.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.18% | 95.71% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.63% | 97.56% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.51% | 94.50% |
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| PubChem | 73836701 |
| LOTUS | LTS0079411 |
| wikiData | Q104954312 |