(3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
| Internal ID | 98df47fb-fd0b-44f3-b11d-bdb82170a1d4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(C4)O)C)C)O)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@H]2[C@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O |
| InChI | InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27-,28+/m0/s1 |
| InChI Key | SBSXXCCMIWEPEE-SHCMMGDYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O4 |
| Molecular Weight | 448.70 g/mol |
| Exact Mass | 448.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of (3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/673adf40-85a4-11ee-84e1-bb39a084e7c5.jpg "2D Structure of (3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one")
| 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 | 96.07% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.31% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.66% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.00% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.41% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.17% | 85.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.72% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.16% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.78% | 92.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.68% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.00% | 96.77% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.49% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.41% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.56% | 93.03% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.18% | 98.03% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.94% | 98.10% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.84% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.40% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.01% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.57% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.52% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.47% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.95% | 85.11% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.61% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.50% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.47% | 98.05% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.23% | 97.05% |
| PubChem | 162934047 |
| LOTUS | LTS0155239 |
| wikiData | Q105249692 |