S-methyl 2-hydroxy-2-[3-[1-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate
| Internal ID | 6c55acdd-a7b2-4674-8cc1-6489f9f041a9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | S-methyl 2-hydroxy-2-[3-[1-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H46O7S/c1-17(24-16-31(6)28(2,3)38-32(37-24,39-31)26(35)27(36)40-7)20-8-9-21-25-22(11-13-30(20,21)5)29(4)12-10-19(33)14-18(29)15-23(25)34/h10,12,14,17,20-26,34-35H,8-9,11,13,15-16H2,1-7H3 |
| InChI Key | IEAFGRSTVJUPIC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46O7S |
| Molecular Weight | 574.80 g/mol |
| Exact Mass | 574.29642498 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of S-methyl 2-hydroxy-2-[3-[1-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate](https://plantaedb.com/storage/docs/compounds/2023/11/e84d4070-8641-11ee-b5d2-c72006213f99.jpg "2D Structure of S-methyl 2-hydroxy-2-[3-[1-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate")
| 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 | 97.50% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.23% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.07% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.89% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.91% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.51% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.81% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.32% | 95.93% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.82% | 85.31% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.70% | 93.04% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.17% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.98% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.86% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.39% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.90% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.09% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.91% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.50% | 99.23% |
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 | 14160316 |
| LOTUS | LTS0208918 |
| wikiData | Q105111657 |