[(7R,8S,9S,10R,13R,14S,17R)-17-[(1S)-1-[(1S,3R,5R)-1-[(1R)-1-hydroxy-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 | cf8f0db0-468a-45fc-8293-60b5c50605af |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | [(7R,8S,9S,10R,13R,14S,17R)-17-[(1S)-1-[(1S,3R,5R)-1-[(1R)-1-hydroxy-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/C34H48O8S/c1-18(26-17-33(7)30(3,4)41-34(40-26,42-33)28(37)29(38)43-8)22-9-10-23-27-24(12-14-32(22,23)6)31(5)13-11-21(36)15-20(31)16-25(27)39-19(2)35/h11,13,15,18,22-28,37H,9-10,12,14,16-17H2,1-8H3/t18-,22+,23-,24-,25+,26+,27-,28-,31-,32+,33+,34-/m0/s1 |
| InChI Key | AWDPOTSGERXGCA-QGBQGETJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H48O8S |
| Molecular Weight | 616.80 g/mol |
| Exact Mass | 616.30698966 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of [(7R,8S,9S,10R,13R,14S,17R)-17-[(1S)-1-[(1S,3R,5R)-1-[(1R)-1-hydroxy-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/b046c760-8457-11ee-b821-63cc049c4213.jpg "2D Structure of [(7R,8S,9S,10R,13R,14S,17R)-17-[(1S)-1-[(1S,3R,5R)-1-[(1R)-1-hydroxy-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.00% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.91% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.78% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.33% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.88% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 93.17% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.45% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.39% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.64% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.61% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.39% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.96% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.80% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.27% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.37% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.10% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.65% | 95.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.56% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.48% | 96.61% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.25% | 97.28% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.12% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.07% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.45% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.25% | 95.89% |
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.
| There are no matching plants. |
| PubChem | 163022565 |
| LOTUS | LTS0132414 |
| wikiData | Q104919982 |