Withaferoxolide
| Internal ID | ee553167-ba02-429b-b1d5-4f40d9c57b9a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(C(CC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)O)C)C |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)O)C)C |
| InChI | InChI=1S/C28H38O6/c1-13-11-19(33-25(31)14(13)2)15(3)16-8-9-17-22-18(12-21(30)26(16,17)4)27(5)20(29)7-6-10-28(27,32)24-23(22)34-24/h6-7,15-19,21-24,30,32H,8-12H2,1-5H3/t15-,16+,17-,18-,19+,21-,22-,23-,24-,26+,27-,28-/m0/s1 |
| InChI Key | DGZBYFRXLDYRMK-XLVSLIJYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H38O6 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 3.30 |
| Nicandrin B (Withaferoxolide) |
| CHEMBL446585 |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.64% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.45% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.93% | 83.82% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.88% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.67% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.55% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.19% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.49% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.00% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.85% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.81% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.68% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.63% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.40% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.01% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.72% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.38% | 90.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.36% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.05% | 85.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.88% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.56% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.26% | 91.07% |
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.
| Datura ferox |
| Datura stramonium |
| PubChem | 44566979 |
| LOTUS | LTS0227975 |
| wikiData | Q104252976 |