[(2S,3S,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
| Internal ID | 7f44bd45-a9ef-4467-9e1f-15d77a28c313 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(2S,3S,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H34O5/c1-12(24)15-7-8-16-14-5-6-18-20(26)21(27)19(28-13(2)25)11-23(18,4)17(14)9-10-22(15,16)3/h7,14,16-21,26-27H,5-6,8-11H2,1-4H3/t14-,16-,17-,18-,19+,20-,21-,22-,23-/m1/s1 |
| InChI Key | WQHOJHWOTYEJBV-HAEIOEHTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H34O5 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d2dd4540-853b-11ee-9aa5-e383f54caca2.jpg "2D Structure of [(2S,3S,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate")
| 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 | 97.85% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.61% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.52% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.51% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.39% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.75% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.56% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.94% | 94.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.79% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.33% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.28% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.06% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.36% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.26% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.17% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.08% | 93.04% |
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.
| Dioscorea tenuipes |
| PubChem | 163096858 |
| LOTUS | LTS0054161 |
| wikiData | Q105310718 |