Withanolide 1
| Internal ID | 3ca83847-f2ef-468d-85ed-12c32598e88e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | [15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-10-yl] acetate |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3C(C5C6(C4(C(=O)C=CC6O)C)O5)OC(=O)C)C)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3C(C5C6(C4(C(=O)C=CC6O)C)O5)OC(=O)C)C)O)C |
| InChI | InChI=1S/C30H40O8/c1-14-13-22(37-26(34)15(14)2)29(6,35)19-8-7-17-23-18(11-12-27(17,19)4)28(5)20(32)9-10-21(33)30(28)25(38-30)24(23)36-16(3)31/h9-10,17-19,21-25,33,35H,7-8,11-13H2,1-6H3 |
| InChI Key | SHUUIGOWNXWQBK-UHFFFAOYSA-N |
| Popularity | 55 references in papers |
| Molecular Formula | C30H40O8 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.97% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.30% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.97% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.47% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.18% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.05% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.21% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.60% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.34% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.04% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.60% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.48% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.90% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.54% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.84% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.35% | 97.50% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.29% | 90.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.07% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.55% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.75% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.75% | 97.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.67% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.55% | 96.43% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.51% | 97.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.48% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.07% | 95.71% |
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.
| Eriolarynx australis |
| PubChem | 73981783 |
| LOTUS | LTS0085873 |
| wikiData | Q105253214 |