N-[17-[1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide
| Internal ID | 225e36ad-21c4-42a7-95e9-9351cf194256 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | N-[17-[1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide |
| SMILES (Canonical) | CC(C1C(CC2C1(CCC3C2CCC4C3(CC=C(C4=O)NC(=O)C=C(C)C)C)C)O)N(C)C |
| SMILES (Isomeric) | CC(C1C(CC2C1(CCC3C2CCC4C3(CC=C(C4=O)NC(=O)C=C(C)C)C)C)O)N(C)C |
| InChI | InChI=1S/C28H44N2O3/c1-16(2)14-24(32)29-22-11-13-27(4)19-10-12-28(5)21(18(19)8-9-20(27)26(22)33)15-23(31)25(28)17(3)30(6)7/h11,14,17-21,23,25,31H,8-10,12-13,15H2,1-7H3,(H,29,32) |
| InChI Key | ZYTVGXYHWPMUEB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44N2O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.33519327 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of N-[17-[1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/8da30190-85d2-11ee-8b66-4b2ce77cb697.jpg "2D Structure of N-[17-[1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.21% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.95% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.70% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.57% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.19% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.07% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.47% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.13% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.85% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.45% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.20% | 90.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.15% | 85.30% |
| CHEMBL268 | P43235 | Cathepsin K | 85.77% | 96.85% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.54% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.86% | 89.34% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.35% | 96.43% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.34% | 91.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.11% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.10% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.72% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.49% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.24% | 97.50% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.17% | 85.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.09% | 94.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.87% | 95.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.76% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.75% | 99.23% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 80.40% | 88.84% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.35% | 85.14% |
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 |
| PubChem | 75244639 |
| LOTUS | LTS0083551 |
| wikiData | Q105386422 |