[(7R,8R,9S,10S,13S,14R,17S)-17-[(1S)-1-[(1S,3R,5R)-1-[(1R)-1-acetyloxy-2-methylsulfanyl-2-oxoethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
| Internal ID | 7f7617fd-5910-4239-be63-defc7dd31d8d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | [(7R,8R,9S,10S,13S,14R,17S)-17-[(1S)-1-[(1S,3R,5R)-1-[(1R)-1-acetyloxy-2-methylsulfanyl-2-oxoethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H50O9S/c1-19(28-18-35(8)32(4,5)44-36(43-28,45-35)30(31(40)46-9)42-21(3)38)24-10-11-25-29-26(13-15-34(24,25)7)33(6)14-12-23(39)16-22(33)17-27(29)41-20(2)37/h12,14,16,19,24-30H,10-11,13,15,17-18H2,1-9H3/t19-,24-,25+,26-,27+,28+,29+,30-,33+,34-,35+,36-/m0/s1 |
| InChI Key | FHOBLEQDEGWHJE-YBCDGFQHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H50O9S |
| Molecular Weight | 658.80 g/mol |
| Exact Mass | 658.31755434 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of [(7R,8R,9S,10S,13S,14R,17S)-17-[(1S)-1-[(1S,3R,5R)-1-[(1R)-1-acetyloxy-2-methylsulfanyl-2-oxoethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7e093610-86d3-11ee-b906-31ea0b191154.jpg "2D Structure of [(7R,8R,9S,10S,13S,14R,17S)-17-[(1S)-1-[(1S,3R,5R)-1-[(1R)-1-acetyloxy-2-methylsulfanyl-2-oxoethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.21% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.95% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.79% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.11% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.07% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 92.57% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.14% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.32% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.50% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.68% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.99% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.45% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.24% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.70% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.59% | 91.19% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.37% | 97.28% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.55% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.46% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.31% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.79% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.13% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.58% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.20% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163031827 |
| LOTUS | LTS0206617 |
| wikiData | Q104995370 |