N-[10,13-dimethyl-17-[1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide
| Internal ID | 97ddd3a1-cbaf-4122-85e3-49f172cf6f10 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | N-[10,13-dimethyl-17-[1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide |
| SMILES (Canonical) | CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4=O)NC(=O)C=C(C)C)C)C)NC |
| SMILES (Isomeric) | CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4=O)NC(=O)C=C(C)C)C)C)NC |
| InChI | InChI=1S/C27H42N2O2/c1-16(2)15-24(30)29-23-12-14-27(5)21-11-13-26(4)19(17(3)28-6)9-10-20(26)18(21)7-8-22(27)25(23)31/h8,15,17-21,23,28H,7,9-14H2,1-6H3,(H,29,30) |
| InChI Key | CLUQFEVBBPGSGA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42N2O2 |
| Molecular Weight | 426.60 g/mol |
| Exact Mass | 426.324628587 g/mol |
| Topological Polar Surface Area (TPSA) | 58.20 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of N-[10,13-dimethyl-17-[1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/f9f6e180-872d-11ee-a47a-11ccbb7e2c5e.jpg "2D Structure of N-[10,13-dimethyl-17-[1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.13% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.75% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.09% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.30% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.96% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.48% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.50% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.43% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.34% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 84.02% | 97.50% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.50% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.27% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.02% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.47% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.07% | 89.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.48% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.83% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.32% | 96.77% |
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.
| Sarcococca hookeriana |
| PubChem | 75053173 |
| LOTUS | LTS0189274 |
| wikiData | Q104963978 |