[(2R,3S)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl] 3-methylsulfanyl-3-oxopropanoate
| Internal ID | b5a2a273-e610-4ce7-b76d-b7e5b99b1c0f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [(2R,3S)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl] 3-methylsulfanyl-3-oxopropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H46O6S/c1-18(25(17-32(6)29(2,3)38-32)37-26(35)16-27(36)39-7)21-8-9-22-28-23(11-13-31(21,22)5)30(4)12-10-20(33)14-19(30)15-24(28)34/h10,12,14,18,21-25,28,34H,8-9,11,13,15-17H2,1-7H3/t18-,21+,22-,23-,24+,25+,28-,30-,31+,32-/m0/s1 |
| InChI Key | ZTHHPKJCQKRAOJ-GBQIVOSFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46O6S |
| Molecular Weight | 558.80 g/mol |
| Exact Mass | 558.30151036 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of [(2R,3S)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl] 3-methylsulfanyl-3-oxopropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/e395fef0-8566-11ee-96ff-834000633838.jpg "2D Structure of [(2R,3S)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl] 3-methylsulfanyl-3-oxopropanoate")
| 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 | 98.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.64% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.55% | 95.93% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.58% | 85.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.35% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.99% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.87% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.79% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.51% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.34% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.08% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.68% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.30% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.75% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.54% | 93.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.17% | 95.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.46% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.32% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.23% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.20% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.14% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.06% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.74% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.58% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.98% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.37% | 99.17% |
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 | 100972525 |
| LOTUS | LTS0052698 |
| wikiData | Q104667481 |