(3S,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
| Internal ID | 0a3f70db-236c-490e-a601-624ad450c48d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > 22,26-epiminocholestanes |
| IUPAC Name | (3S,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H45NO2/c1-16-5-8-24(28-15-16)17(2)20-6-7-21-19-14-25(30)23-13-18(29)9-11-27(23,4)22(19)10-12-26(20,21)3/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23+,24+,26-,27+/m0/s1 |
| InChI Key | UUCQCKZTFQEWEI-SKFHGIETSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H45NO2 |
| Molecular Weight | 415.70 g/mol |
| Exact Mass | 415.345029678 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of (3S,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-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/e3ff7b00-85bb-11ee-b76d-837c9c0b82c7.jpg "2D Structure of (3S,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.13% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.37% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 96.03% | 98.03% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 95.69% | 85.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.31% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.45% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.77% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.54% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.07% | 100.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 89.94% | 95.92% |
| CHEMBL238 | Q01959 | Dopamine transporter | 89.26% | 95.88% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.72% | 96.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.70% | 98.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.61% | 90.71% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.57% | 95.58% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 88.53% | 97.63% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.59% | 93.04% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.76% | 97.79% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.30% | 85.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.83% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.74% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.86% | 93.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.63% | 92.88% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.13% | 97.05% |
| CHEMBL228 | P31645 | Serotonin transporter | 82.53% | 95.51% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.35% | 94.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.06% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.96% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.67% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.14% | 96.77% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.67% | 90.17% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.19% | 95.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.04% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.02% | 100.00% |
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.
| Fritillaria monantha |
| PubChem | 162943254 |
| LOTUS | LTS0182564 |
| wikiData | Q105279240 |