15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-15-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-9-one
| Internal ID | 788856c3-5181-4d40-9b7e-564c7e57386a |
| 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-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-9-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2(CCC3C2(CCC4C3C5C(O5)C6=CCCC(=O)C46C)C)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)C2(CCC3C2(CCC4C3C5C(O5)C6=CCCC(=O)C46C)C)O)C |
| InChI | InChI=1S/C28H38O5/c1-14-13-20(32-25(30)15(14)2)16(3)28(31)12-10-17-22-18(9-11-26(17,28)4)27(5)19(23-24(22)33-23)7-6-8-21(27)29/h7,16-18,20,22-24,31H,6,8-13H2,1-5H3 |
| InChI Key | RRKMTTQICCWOES-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O5 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of 15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-15-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/2d7c5920-8735-11ee-9a20-0f39ea00c119.jpg "2D Structure of 15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-15-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-9-one")
| 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 | 94.48% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.84% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.25% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.47% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.59% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.40% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.72% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.70% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.32% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.91% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.42% | 93.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.34% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.32% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.77% | 86.33% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.45% | 95.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.07% | 93.03% |
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 | 163018694 |
| LOTUS | LTS0067868 |
| wikiData | Q105244172 |