Agosterol A
| Internal ID | c49d5fa5-d74c-4569-bfff-4d760f478a98 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [(3S,4R,5S,6S,9R,10R,11R,13R,14R,17R)-4,6-diacetyloxy-11-hydroxy-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-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/C33H52O8/c1-17(2)9-12-25(37)18(3)23-10-11-24-22-15-28(40-20(5)35)30-31(41-21(6)36)27(39-19(4)34)13-14-32(30,7)29(22)26(38)16-33(23,24)8/h15,17-18,23-31,37-38H,9-14,16H2,1-8H3/t18-,23+,24-,25+,26+,27-,28-,29+,30-,31-,32+,33+/m0/s1 |
| InChI Key | SUIRSZOPEPPNGJ-JGEDILIOSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C33H52O8 |
| Molecular Weight | 576.80 g/mol |
| Exact Mass | 576.36621861 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 5.00 |
| 213549-32-7 |
| YTC6258TAR |
| Cholest-7-ene-3,4,6,11,22-pentol, 3,4,6-triacetate, (3beta,4beta,5alpha,6alpha,11alpha,22R)- |
| UNII-YTC6258TAR |
| CHEMBL82446 |
| DTXSID701045583 |
| AKOS040750203 |
| Q15410233 |
| (1R,3aR,5S,5aS,6R,7S,9aR,9bR,10R,11aR)-6,7-bis(acetyloxy)-10-hydroxy-1-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-5-yl acetate |
| [(3S,4R,5S,6S,9R,10R,11R,13R,14R,17R)-4,6-diacetyloxy-11-hydroxy-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 | 99.59% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.32% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.50% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.42% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.99% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.30% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.31% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.96% | 90.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.54% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.53% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.50% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.75% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.99% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.26% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.27% | 93.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.51% | 83.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.45% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.41% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.29% | 86.33% |
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.
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| There are no matching plants. |
| PubChem | 10348156 |
| LOTUS | LTS0205679 |
| wikiData | Q15410233 |