Withanolide E
| Internal ID | d25aa080-6fb5-4485-a6db-c51b611904f7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2R,7S,9R,11R,12R,15S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC5C6(C4(C(=O)C=CC6)C)O5)C)O)O)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=CC6)C)O5)C)O)O)O)C |
| InChI | InChI=1S/C28H38O7/c1-15-13-20(34-22(30)16(15)2)25(5,31)28(33)12-11-26(32)18-14-21-27(35-21)9-6-7-19(29)24(27,4)17(18)8-10-23(26,28)3/h6-7,17-18,20-21,31-33H,8-14H2,1-5H3/t17-,18+,20+,21+,23-,24-,25-,26+,27+,28-/m0/s1 |
| InChI Key | RUVPNJSJTWTANE-LFCBYZEKSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C28H38O7 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 1.70 |
| 38254-15-8 |
| NSC179834 |
| SCHEMBL2231888 |
| CHEMBL1097107 |
| DTXSID10959191 |
| BDBM50437341 |
| NSC-179834 |
| 14,17,20-Trihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione |
| Ergosta-2, 5,6-epoxy-14,17,20,22-tetrahydroxy-1-oxo-, .gamma.-lactone |
| Ergosta-2, 5,6-epoxy-14,17,20,22-tetrahydroxy-1-oxo-, .gamma.-lactone, (5.beta.,6.beta.,17.alpha.,22R)- |
| 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 | 98.53% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.31% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.46% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.76% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.70% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.29% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.18% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.01% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.74% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.62% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.53% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.97% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.68% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.86% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.56% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.01% | 96.43% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.37% | 91.03% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.21% | 95.38% |
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.
| Physalis peruviana |
| Withania somnifera |
| PubChem | 301751 |
| LOTUS | LTS0196244 |
| wikiData | Q82939831 |