1-[(3S,8R,9S,10R,11S,12S,13S,14S,17R)-3,11,12,14-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
| Internal ID | a64ebdca-d727-4907-a4b6-0c747b4c1979 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | 1-[(3S,8R,9S,10R,11S,12S,13S,14S,17R)-3,11,12,14-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O5/c1-11(22)14-7-9-21(26)15-5-4-12-10-13(23)6-8-19(12,2)16(15)17(24)18(25)20(14,21)3/h4,13-18,23-26H,5-10H2,1-3H3/t13-,14-,15+,16+,17-,18+,19-,20-,21-/m0/s1 |
| InChI Key | CVHASQAGSWPYGV-VMXORCFCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H32O5 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of 1-[(3S,8R,9S,10R,11S,12S,13S,14S,17R)-3,11,12,14-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/d3896280-8604-11ee-9d5e-53a1c64144ac.jpg "2D Structure of 1-[(3S,8R,9S,10R,11S,12S,13S,14S,17R)-3,11,12,14-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone")
| 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 | 97.38% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.65% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.26% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.38% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.14% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.04% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.74% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.55% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.94% | 92.50% |
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.
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| There are no matching plants. |
| PubChem | 101760032 |
| LOTUS | LTS0043743 |
| wikiData | Q104970742 |