15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-15-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-3,17-dione
| Internal ID | 30441c4e-b76f-40d5-a571-5ecd2e7b7a93 |
| 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]-15-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-3,17-dione |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2(CCC3C2(C(=O)CC4C3CC5C6(C4(C(=O)CCC6)C)O5)C)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)C2(CCC3C2(C(=O)CC4C3CC5C6(C4(C(=O)CCC6)C)O5)C)O)C |
| InChI | InChI=1S/C28H38O6/c1-14-11-20(33-24(31)15(14)2)16(3)27(32)10-8-18-17-12-23-28(34-23)9-6-7-21(29)26(28,5)19(17)13-22(30)25(18,27)4/h16-20,23,32H,6-13H2,1-5H3 |
| InChI Key | NEZZSDGIVRKJEM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O6 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 93.20 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of 15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-15-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-3,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/f0a3b5c0-85a9-11ee-adc2-adaa1478afe1.jpg "2D Structure of 15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-15-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-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 |
|---|---|---|---|---|
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 95.22% | 95.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.51% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.12% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.27% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.42% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.87% | 97.25% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.68% | 92.98% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.35% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.81% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.13% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.84% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.97% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.40% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.15% | 96.38% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.03% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.72% | 93.03% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.60% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.29% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.75% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.69% | 94.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.69% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.56% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.29% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.02% | 86.33% |
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.
| Jaborosa magellanica |
| PubChem | 162896050 |
| LOTUS | LTS0206886 |
| wikiData | Q105178335 |