15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-10-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-ene-3,17-dione
| Internal ID | 5538fffe-ef51-4982-b0c0-adfe2a41f0f0 |
| 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)ethyl]-10-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-ene-3,17-dione |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(C(=O)CC4C3C(C5C6(C4(C(=O)C=CC6)C)O5)O)C)C |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(C(=O)CC4C3C(C5C6(C4(C(=O)C=CC6)C)O5)O)C)C |
| InChI | InChI=1S/C28H36O6/c1-13-11-19(33-25(32)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)24(34-28)23(22)31/h6-7,15-19,22-24,31H,8-12H2,1-5H3 |
| InChI Key | GMKKYUOVUDHFQR-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 | 3.00 |
| There are no found synonyms. |
![2D Structure of 15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-10-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-ene-3,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/61dc6d40-85f5-11ee-8371-87fcaa83f174.jpg "2D Structure of 15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-10-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-ene-3,17-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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.39% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.80% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.01% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.92% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.04% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.08% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.49% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.13% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.69% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.21% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.91% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.38% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.24% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.04% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.39% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.14% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.36% | 86.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.21% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.84% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.79% | 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.
| Datura ferox |
| PubChem | 85172857 |
| LOTUS | LTS0072748 |
| wikiData | Q105011960 |