[(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 2e64ac98-b471-4ebf-a30c-9ae2fa1c10a9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-20,22-23,25-27H,7-10,12-18H2,1-6H3/t20-,22+,23+,25-,26+,27+,28+,29-/m1/s1 |
| InChI Key | BHZSLZOJNSDNOI-SGUBZQMTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H48O2 |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 8.90 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/da9f0be0-85b3-11ee-b53a-df5e5747677d.jpg "2D Structure of [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.49% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.25% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.91% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.08% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.31% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.05% | 95.89% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.70% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.28% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.03% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.62% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.53% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.77% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.66% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.48% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.32% | 92.62% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 82.09% | 91.65% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.27% | 97.29% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.25% | 98.10% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.14% | 94.62% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.07% | 100.00% |
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.
| Dioscorea polystachya |
| PubChem | 14056045 |
| LOTUS | LTS0031251 |
| wikiData | Q104936332 |