Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-22,27-dihydroxy-1,4-dioxo-, delta-lactone, (5beta,6beta,22R)-
| Internal ID | 4565bcf2-ceaf-47d8-9dd4-35a35b2bb06d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2R,7S,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-ene-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H36O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,24,29H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,24+,26+,27-,28+/m0/s1 |
| InChI Key | XGPALHIQWWGRFB-TTWUVOALSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O6 |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 93.20 Ų |
| XlogP | 4.20 |
| 4-oxo Withaferin A |
| 6850-30-2 |
| (4aS,5aR,6aS,6bS,9R,9aS,11aS,11bR)-9-((S)-1-((R)-5-(hydroxymethyl)-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl)-9a,11b-dimethyl-5a,6,6a,6b,7,8,9,9a,10,11,11a,11b-dodecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxirene-1,4-dione |
| 4-Dehydro-Withaferin A |
| 4-DWA |
| CHEMBL2047415 |
| DTXSID00988157 |
| XGPALHIQWWGRFB-TTWUVOALSA-N |
| AKOS040755506 |
| PD069615 |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.66% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.79% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.56% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.67% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.46% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.78% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.59% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.05% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.30% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.75% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.69% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.68% | 88.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.25% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.06% | 96.43% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.71% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.23% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.21% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.96% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.77% | 90.71% |
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.
| Withania aristata |
| PubChem | 165541 |
| LOTUS | LTS0220709 |
| wikiData | Q82976615 |