(2R,5S)-2-[(1S)-1-[(5S,8R,9S,10S,13S,14S,17R)-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidine
| Internal ID | 4eebcf19-e70b-40b1-860c-3e36969903b0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > 22,26-epiminocholestanes |
| IUPAC Name | (2R,5S)-2-[(1S)-1-[(5S,8R,9S,10S,13S,14S,17R)-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidine |
| SMILES (Canonical) | CC1CCC(NC1)C(C)C2CCC3C2(CCC4C3CCC5C4(CCC(C5)(OC)OC)C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@H](NC1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CCC(C5)(OC)OC)C)C |
| InChI | InChI=1S/C29H51NO2/c1-19-7-12-26(30-18-19)20(2)23-10-11-24-22-9-8-21-17-29(31-5,32-6)16-15-27(21,3)25(22)13-14-28(23,24)4/h19-26,30H,7-18H2,1-6H3/t19-,20-,21-,22-,23+,24-,25-,26+,27-,28+/m0/s1 |
| InChI Key | DBJXVOKDPYNCEC-GXFJGWMCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H51NO2 |
| Molecular Weight | 445.70 g/mol |
| Exact Mass | 445.391979870 g/mol |
| Topological Polar Surface Area (TPSA) | 30.50 Ų |
| XlogP | 7.60 |
| There are no found synonyms. |
![2D Structure of (2R,5S)-2-[(1S)-1-[(5S,8R,9S,10S,13S,14S,17R)-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidine](https://plantaedb.com/storage/docs/compounds/2023/11/5f3d6de0-8595-11ee-a422-612f90dfc6c4.jpg "2D Structure of (2R,5S)-2-[(1S)-1-[(5S,8R,9S,10S,13S,14S,17R)-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidine")
| 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 | 99.19% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.34% | 96.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.44% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.67% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.63% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.40% | 97.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.90% | 94.75% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.51% | 93.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.95% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.61% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.35% | 96.43% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.30% | 85.31% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.53% | 99.35% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.52% | 89.05% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 89.01% | 95.55% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.35% | 97.79% |
| CHEMBL238 | Q01959 | Dopamine transporter | 86.68% | 95.88% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.68% | 99.18% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.46% | 93.18% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.10% | 91.03% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 85.76% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.34% | 97.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.90% | 92.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.80% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.74% | 94.78% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 83.53% | 97.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.06% | 91.11% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.96% | 95.71% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.93% | 95.36% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.63% | 85.30% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.40% | 80.96% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.20% | 100.00% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 81.94% | 95.42% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 81.91% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.75% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.55% | 98.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.15% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.02% | 95.71% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.67% | 95.92% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.19% | 97.63% |
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.
| Solanum pseudoquina |
| PubChem | 162868509 |
| LOTUS | LTS0177733 |
| wikiData | Q104974513 |