(E)-N-[(2R,3R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
| Internal ID | 73af3700-b879-4549-88c5-92a4f339c8f9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids |
| IUPAC Name | (E)-N-[(2R,3R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44N2O2/c1-8-17(2)26(32)29-24-15-19-9-10-20-22-12-11-21(18(3)30(6)7)27(22,4)14-13-23(20)28(19,5)16-25(24)31/h8,11,15,18,20,22-25,31H,9-10,12-14,16H2,1-7H3,(H,29,32)/b17-8+/t18-,20-,22-,23-,24+,25+,27+,28-/m0/s1 |
| InChI Key | SFKQLDFGZQMCLQ-QBHBXPQWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H44N2O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.34027865 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of (E)-N-[(2R,3R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/07/salignenamide-d.jpg "2D Structure of (E)-N-[(2R,3R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[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 |
|---|---|---|---|---|---|
| CHEMBL1914 | P06276 | Butyrylcholinesterase |
23780 nM |
IC50 |
PMID: 16562826
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.51% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.65% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.07% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.39% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.86% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.93% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.66% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.21% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.63% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.46% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.71% | 96.43% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.26% | 91.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.22% | 93.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.68% | 85.31% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.12% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.69% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.54% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.98% | 94.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.03% | 97.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.35% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.32% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.81% | 91.24% |
| CHEMBL5028 | O14672 | ADAM10 | 80.39% | 97.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.32% | 89.05% |
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 saligna |
| PubChem | 10906319 |
| NPASS | NPC247060 |
| ChEMBL | CHEMBL146080 |
| LOTUS | LTS0070693 |
| wikiData | Q104667138 |