(3S,4S,5R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
| Internal ID | 87205147-aa9a-4acf-aea3-beafc5b5034f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (3S,4S,5R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol |
| SMILES (Canonical) | CC(C1=CCC2C1(CCC3C2CCC4C3(CCC(C4O)O)C)C)N(C)C |
| SMILES (Isomeric) | C[C@@H](C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4O)O)C)C)N(C)C |
| InChI | InChI=1S/C23H39NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h8,14-15,17-21,25-26H,6-7,9-13H2,1-5H3/t14-,15-,17-,18-,19-,20-,21-,22+,23+/m0/s1 |
| InChI Key | FCLIIFLKCAQTGH-RTWOSTBJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H39NO2 |
| Molecular Weight | 361.60 g/mol |
| Exact Mass | 361.298079487 g/mol |
| Topological Polar Surface Area (TPSA) | 43.70 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of (3S,4S,5R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/8ab62d20-8651-11ee-b51b-3f9729e7be3e.jpg "2D Structure of (3S,4S,5R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol")
| 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 | 95.66% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.01% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.06% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.95% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.32% | 98.95% |
| CHEMBL204 | P00734 | Thrombin | 89.39% | 96.01% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.18% | 96.43% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.75% | 85.31% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.35% | 98.10% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.68% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.01% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.73% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.55% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.07% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.04% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.45% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.24% | 94.45% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.19% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.63% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.43% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.85% | 96.77% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.83% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.08% | 90.71% |
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 ruscifolia |
| PubChem | 162999750 |
| LOTUS | LTS0151163 |
| wikiData | Q104993204 |