(24R)-11alpha,20,24-trihydroxyecdysone
| Internal ID | 9fe10f9f-493a-4c1b-9c73-a2be0e97508d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,5,6-tetrahydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC12CC(C3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CC(C(C)(C)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@]12C[C@H]([C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](C[C@H](C(C)(C)O)O)O)O)O)O |
| InChI | InChI=1S/C27H44O9/c1-23(2,34)20(32)10-21(33)26(5,35)19-6-7-27(36)14-9-15(28)13-8-16(29)17(30)11-24(13,3)22(14)18(31)12-25(19,27)4/h9,13,16-22,29-36H,6-8,10-12H2,1-5H3/t13-,16+,17-,18+,19-,20+,21+,22+,24-,25+,26+,27+/m0/s1 |
| InChI Key | JZLJYAKQIWKLJN-GZOLVMJQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H44O9 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | -1.70 |
| (22R,24R)-2beta,3beta,11alpha,14,20,22,24,25-octahydroxy-5beta-cholest-7-en-6-one |
| CHEBI:18531 |
| LMST01010177 |
| Q27109039 |
| (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,5,6-tetrahydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.47% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.80% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.28% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.84% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.57% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.76% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.64% | 96.09% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 91.15% | 94.78% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.60% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.13% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.98% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.02% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.13% | 93.04% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.97% | 93.99% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.55% | 90.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.35% | 91.07% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.85% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.40% | 96.43% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.36% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.21% | 89.00% |
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.
| Vitex canescens |
| PubChem | 16755634 |
| LOTUS | LTS0062002 |
| wikiData | Q27109039 |