(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | a33934c6-b226-4662-a1e2-4803d28ff604 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | (3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H39NO/c1-15(24(4)5)19-8-9-20-18-7-6-16-14-17(25)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,15,17-21,25H,7-14H2,1-5H3/t15-,17+,18+,19-,20+,21+,22+,23-/m1/s1 |
| InChI Key | UJGXCOFZMJCRLN-YDDBCJSBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H39NO |
| Molecular Weight | 345.60 g/mol |
| Exact Mass | 345.303164868 g/mol |
| Topological Polar Surface Area (TPSA) | 23.50 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of (3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/add15620-87c0-11ee-8cc8-37b195d7e174.jpg "2D Structure of (3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| 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 | 97.65% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.99% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.63% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.12% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.54% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.85% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.45% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.75% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.10% | 98.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.07% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.50% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.31% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.96% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.52% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.79% | 93.04% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.18% | 98.46% |
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.
| Buxus sempervirens |
| PubChem | 162957083 |
| LOTUS | LTS0127940 |
| wikiData | Q105273938 |