10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
| Internal ID | b7e7335c-3801-430f-870f-ee2a1a961165 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > 22,26-epiminocholestanes |
| IUPAC Name | 10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol |
| SMILES (Canonical) | CC1CCC(NC1)C(C)C2C(CC3C2(C(CC4C3CC=C5C4(CCC(C5)O)C)O)C)O |
| SMILES (Isomeric) | CC1CCC(NC1)C(C)C2C(CC3C2(C(CC4C3CC=C5C4(CCC(C5)O)C)O)C)O |
| InChI | InChI=1S/C27H45NO3/c1-15-5-8-22(28-14-15)16(2)25-23(30)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(31)27(21,25)4/h6,15-16,18-25,28-31H,5,7-14H2,1-4H3 |
| InChI Key | PXQFHWPNHJMPKN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H45NO3 |
| Molecular Weight | 431.70 g/mol |
| Exact Mass | 431.33994430 g/mol |
| Topological Polar Surface Area (TPSA) | 72.70 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol](https://plantaedb.com/storage/docs/compounds/2023/11/b0113480-857b-11ee-8cc9-a3822f5c837f.jpg "2D Structure of 10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol")
| 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 | 97.60% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.24% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.63% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.46% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.25% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.92% | 98.95% |
| CHEMBL238 | Q01959 | Dopamine transporter | 92.09% | 95.88% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.59% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.08% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.46% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.76% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.13% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.65% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.24% | 93.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.52% | 89.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.41% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.25% | 95.58% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.15% | 95.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.02% | 90.71% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.41% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.30% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.01% | 97.23% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.78% | 95.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.45% | 98.35% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.20% | 95.89% |
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.
| Veratrum grandiflorum |
| PubChem | 12299945 |
| LOTUS | LTS0128678 |
| wikiData | Q105216330 |