N-[(3R,5S,8R,9S,10S,12R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3-dimethylbut-2-enamide
| Internal ID | 841ae65c-5ed8-4950-a8c4-988321c5e6c7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 12-hydroxysteroids |
| IUPAC Name | N-[(3R,5S,8R,9S,10S,12R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3-dimethylbut-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H50N2O2/c1-18(2)15-27(33)31(8)21-13-14-28(4)20(16-21)9-10-22-24-12-11-23(19(3)30(6)7)29(24,5)26(32)17-25(22)28/h15,19-26,32H,9-14,16-17H2,1-8H3/t19-,20-,21+,22-,23+,24-,25-,26+,28-,29+/m0/s1 |
| InChI Key | IJOMVKHDFSLVTI-LSUONCMQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H50N2O2 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.38722884 g/mol |
| Topological Polar Surface Area (TPSA) | 43.80 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of N-[(3R,5S,8R,9S,10S,12R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3-dimethylbut-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/31e5bae0-85d9-11ee-a82e-116f2fb5464c.jpg "2D Structure of N-[(3R,5S,8R,9S,10S,12R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3-dimethylbut-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 | 98.10% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 95.61% | 96.01% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.25% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.25% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.54% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.65% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.94% | 98.10% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.81% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.78% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.85% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.24% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.83% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.36% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.26% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.24% | 96.43% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.92% | 99.35% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.92% | 97.47% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.79% | 91.03% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.38% | 97.50% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.37% | 85.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.08% | 93.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.96% | 95.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.74% | 89.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.72% | 90.17% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 84.54% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.67% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.05% | 94.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.81% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.34% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 80.93% | 97.50% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 80.78% | 95.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.73% | 85.30% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.72% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.48% | 95.56% |
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 procumbens |
| PubChem | 21631692 |
| LOTUS | LTS0096161 |
| wikiData | Q105114041 |