2-[1-(10,13-Dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
| Internal ID | 247e4b49-8d0d-45b4-a0d2-3e8c9420f95c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 2-[1-(10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CCC5=CC(=O)C=CC45C)C)CO |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CCC5=CC(=O)C=CC45C)C)CO |
| InChI | InChI=1S/C28H38O4/c1-16-13-25(32-26(31)21(16)15-29)17(2)22-7-8-23-20-6-5-18-14-19(30)9-11-27(18,3)24(20)10-12-28(22,23)4/h9,11,14,17,20,22-25,29H,5-8,10,12-13,15H2,1-4H3 |
| InChI Key | XMNAPEWXZUEFBD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O4 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of 2-[1-(10,13-Dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/0555a200-8719-11ee-8bf2-4bcaf4349aa3.jpg "2D Structure of 2-[1-(10,13-Dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-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 | 95.00% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.91% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.47% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.42% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.11% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.57% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.32% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.49% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.07% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.22% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.10% | 93.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.39% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.84% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.60% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.36% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.64% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.37% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.29% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.88% | 88.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.17% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.99% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.14% | 95.89% |
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 | 74024412 |
| LOTUS | LTS0102585 |
| wikiData | Q105331235 |