5alpha(H),17alpha(H)-(20R)-3beta-ACETOXYCHOLEST-8(14)-ENE
| Internal ID | 9e1205d2-f1a5-4bf1-9bcc-ef0f8f40e69a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids |
| IUPAC Name | [(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC(C)CCCC(C)C1CCC2=C3CCC4CC(CCC4(C3CCC12C)C)OC(=O)C |
| SMILES (Isomeric) | C[C@H](CCCC(C)C)[C@H]1CCC2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)OC(=O)C |
| 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/h19-20,22-23,25,27H,7-18H2,1-6H3/t20-,22+,23+,25-,27+,28+,29-/m1/s1 |
| InChI Key | VNJBUCCXHRSVLO-ZSKZXBCESA-N |
| Popularity | 1 reference 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 | 8.60 |
| [(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| 6562-21-6 |
| SCHEMBL9164298 |
| 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 | 97.84% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.81% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.69% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.88% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.83% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.67% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.62% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.15% | 82.69% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.81% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.29% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.20% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.03% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.50% | 96.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.83% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.71% | 100.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 85.55% | 92.95% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 85.28% | 91.65% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.33% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.61% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.28% | 89.05% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.03% | 89.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.88% | 99.17% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.82% | 97.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.43% | 98.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.35% | 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 | 14861196 |
| LOTUS | LTS0127776 |
| wikiData | Q105289669 |