10,13-dimethyl-17-[1-(3-methyl-2,3,4,5-tetrahydropyridin-6-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 | b4898182-cd0e-4dee-9a69-dc80a33c6105 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > 22,26-epiminocholestanes |
| IUPAC Name | 10,13-dimethyl-17-[1-(3-methyl-2,3,4,5-tetrahydropyridin-6-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/C27H43NO3/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/h6,15-16,18-21,23-25,29-31H,5,7-14H2,1-4H3 |
| InChI Key | BWSCLSWTOMDYAV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H43NO3 |
| Molecular Weight | 429.60 g/mol |
| Exact Mass | 429.32429423 g/mol |
| Topological Polar Surface Area (TPSA) | 73.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-[1-(3-methyl-2,3,4,5-tetrahydropyridin-6-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/ac0fe3f0-8646-11ee-9f0c-81f7a47fa10f.jpg "2D Structure of 10,13-dimethyl-17-[1-(3-methyl-2,3,4,5-tetrahydropyridin-6-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.94% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.73% | 95.93% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.69% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.82% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.64% | 100.00% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 87.84% | 96.76% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.96% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.35% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.53% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.97% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.54% | 95.89% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.43% | 98.46% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.25% | 95.56% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.21% | 99.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.02% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.61% | 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 | 163038520 |
| LOTUS | LTS0078410 |
| wikiData | Q104947611 |