2-[1-(3,6-Dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
| Internal ID | 588a4d80-5d7d-4782-80a8-6e49bc643a2b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 2-[1-(3,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(C=CC6O)O)C)O5)C)CO |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(C=CC6O)O)C)O5)C)CO |
| InChI | InChI=1S/C28H40O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-24,29-31H,5-6,9-13H2,1-4H3 |
| InChI Key | YCGBUPXEBUFYFV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O6 |
| Molecular Weight | 472.60 g/mol |
| Exact Mass | 472.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 99.50 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of 2-[1-(3,6-Dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/89673350-8437-11ee-b956-4336f8b754d4.jpg "2D Structure of 2-[1-(3,6-Dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.82% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.52% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.09% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.70% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.36% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.98% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.77% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.62% | 82.69% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.55% | 90.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.15% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.37% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.15% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.48% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.56% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.97% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.62% | 97.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.01% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.94% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.63% | 95.89% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.51% | 96.37% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.04% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.02% | 93.04% |
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 | 162897404 |
| LOTUS | LTS0096702 |
| wikiData | Q105346244 |