6-[1-(3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-3-methyl-3,4-dihydro-2H-pyridin-5-one
| Internal ID | b024055c-e552-4097-b8cd-0d0985386d44 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > 22,26-epiminocholestanes |
| IUPAC Name | 6-[1-(3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-3-methyl-3,4-dihydro-2H-pyridin-5-one |
| SMILES (Canonical) | CC1CC(=O)C(=NC1)C(C)C2CCC3C2(CCC4C3CC(=O)C5C4(CCC(C5)O)C)C |
| SMILES (Isomeric) | CC1CC(=O)C(=NC1)C(C)C2CCC3C2(CCC4C3CC(=O)C5C4(CCC(C5)O)C)C |
| InChI | InChI=1S/C27H41NO3/c1-15-11-24(31)25(28-14-15)16(2)19-5-6-20-18-13-23(30)22-12-17(29)7-9-27(22,4)21(18)8-10-26(19,20)3/h15-22,29H,5-14H2,1-4H3 |
| InChI Key | AMBQASAUQJDWKU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H41NO3 |
| Molecular Weight | 427.60 g/mol |
| Exact Mass | 427.30864417 g/mol |
| Topological Polar Surface Area (TPSA) | 66.70 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of 6-[1-(3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-3-methyl-3,4-dihydro-2H-pyridin-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/394a2850-8638-11ee-93ad-9b43039337da.jpg "2D Structure of 6-[1-(3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-3-methyl-3,4-dihydro-2H-pyridin-5-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.15% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.21% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.94% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.49% | 85.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.74% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.69% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.32% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.26% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.38% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.74% | 92.88% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.64% | 98.10% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.54% | 95.93% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.15% | 93.04% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.73% | 85.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.19% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.09% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.72% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.91% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.40% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.30% | 90.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.16% | 85.30% |
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 raddeana |
| Magnolia obovata |
| PubChem | 74038998 |
| LOTUS | LTS0211027 |
| wikiData | Q105102829 |