N-[17-[1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
| Internal ID | f2e3d295-f88d-4998-a4a2-d99c4b4e01f2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | N-[17-[1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide |
| SMILES (Canonical) | CC=C(C)C(=O)NC1=CCC2(C3CCC4(C(C3CCC2C1=O)CCC4C(C)N(C)C)C)C |
| SMILES (Isomeric) | CC=C(C)C(=O)NC1=CCC2(C3CCC4(C(C3CCC2C1=O)CCC4C(C)N(C)C)C)C |
| InChI | InChI=1S/C28H44N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,14,18-23H,9-13,15-16H2,1-7H3,(H,29,32) |
| InChI Key | VWQAUBJBEMSAFZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44N2O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.34027865 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of N-[17-[1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/9566e770-84d9-11ee-91f6-91c55a59a4c3.jpg "2D Structure of N-[17-[1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.87% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.64% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.18% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.32% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.25% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.14% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.60% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.98% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.02% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.90% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.62% | 94.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.27% | 93.04% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.15% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.77% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.33% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.08% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.38% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.77% | 85.30% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.24% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.48% | 82.69% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.34% | 98.75% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.89% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.18% | 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.
| Pachysandra axillaris |
| Sarcococca hookeriana |
| Sarcococca ruscifolia |
| PubChem | 75015169 |
| LOTUS | LTS0125286 |
| wikiData | Q104888538 |