15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-ene-3,6-dione
| Internal ID | 28d01fac-dc71-4c74-899a-a9ec126c5439 |
| 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]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-ene-3,6-dione |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6=O)C)O5)C)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6=O)C)O5)C)O)C |
| InChI | InChI=1S/C28H36O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,22-23,32H,6-7,10-13H2,1-5H3 |
| InChI Key | XLPMOKAMOKNAMA-UHFFFAOYSA-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 | 3.50 |
| There are no found synonyms. |
![2D Structure of 15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-ene-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/eadb9090-8562-11ee-a58a-d5114c685e63.jpg "2D Structure of 15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-ene-3,6-dione")
| 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 | 95.52% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.30% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.03% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.59% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.14% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.71% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.70% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.15% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.07% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.79% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.41% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.53% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.38% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.38% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.16% | 94.73% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.04% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.37% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.29% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.79% | 82.69% |
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 somnifera |
| PubChem | 162882387 |
| LOTUS | LTS0093836 |
| wikiData | Q105330173 |