(3S,5S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
| Internal ID | c3efce36-0453-4293-888a-ce2b6e3a530e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > 22,26-epiminocholestanes |
| IUPAC Name | (3S,5S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol |
| SMILES (Canonical) | CC1CCC(=NC1)C(C)C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C)O |
| SMILES (Isomeric) | C[C@@H]1CCC(=NC1)[C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C)O |
| InChI | InChI=1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-22,24-25,29-30H,5-15H2,1-4H3/t16-,17-,18+,19+,20-,21+,22+,24-,25+,26+,27+/m1/s1 |
| InChI Key | HFOSABNORYNULM-MYRDXNBBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H45NO2 |
| Molecular Weight | 415.70 g/mol |
| Exact Mass | 415.345029678 g/mol |
| Topological Polar Surface Area (TPSA) | 52.80 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of (3S,5S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol](https://plantaedb.com/storage/docs/compounds/2023/11/e12183d0-8322-11ee-91fa-73eac0e2fbd4.jpg "2D Structure of (3S,5S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol")
| 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 | 96.43% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.03% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.12% | 98.10% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.93% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.33% | 90.17% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 84.81% | 99.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.48% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.00% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.83% | 89.05% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.80% | 96.38% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.79% | 98.46% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.44% | 95.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.25% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.11% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.90% | 96.43% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.70% | 95.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.76% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.76% | 97.25% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.27% | 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.
| Solanum abutiloides |
| Solanum crispum |
| PubChem | 12442858 |
| LOTUS | LTS0109029 |
| wikiData | Q105027429 |