[15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate
| Internal ID | 70c09116-350f-439e-bfb9-ae9bb5966eb4 |
| 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]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2C(CC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6)C)O5)C)OC(=O)C)C |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)C2C(CC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6)C)O5)C)OC(=O)C)C |
| InChI | InChI=1S/C30H40O6/c1-15-12-22(35-27(33)16(15)2)17(3)26-23(34-18(4)31)14-21-19-13-25-30(36-25)10-7-8-24(32)29(30,6)20(19)9-11-28(21,26)5/h7-8,17,19-23,25-26H,9-14H2,1-6H3 |
| InChI Key | SWPRZDTUYWPDOD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O6 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 82.20 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of [15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ceaee4b0-8279-11ee-9e2a-2becb390d850.jpg "2D Structure of [15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate")
| 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 | 96.75% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.29% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.31% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.26% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.95% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.72% | 97.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.59% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.40% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.17% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.54% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.41% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.73% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.03% | 89.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.48% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.35% | 90.08% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.14% | 94.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.49% | 93.04% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.96% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.94% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.77% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.28% | 94.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.12% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.60% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.07% | 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.
| Discopodium penninervium |
| PubChem | 85136124 |
| LOTUS | LTS0249788 |
| wikiData | Q105262813 |