(2R)-2-[(1R)-1-hydroxy-1-[(8R,9R,10R,13R,14R,17S)-8-hydroxy-13-(hydroxymethyl)-10-methyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
| Internal ID | e58c1ef0-e8bb-41b0-99d5-105d146ccb9f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (2R)-2-[(1R)-1-hydroxy-1-[(8R,9R,10R,13R,14R,17S)-8-hydroxy-13-(hydroxymethyl)-10-methyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3(CC=C5C4(C(=O)C=CC5)C)O)CO)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@]3(CC=C5[C@@]4(C(=O)C=CC5)C)O)CO)O)C |
| InChI | InChI=1S/C28H38O6/c1-16-14-23(34-24(31)17(16)2)26(4,32)20-8-9-21-27(20,15-29)12-11-19-25(3)18(6-5-7-22(25)30)10-13-28(19,21)33/h5,7,10,19-21,23,29,32-33H,6,8-9,11-15H2,1-4H3/t19-,20-,21-,23-,25+,26-,27+,28+/m1/s1 |
| InChI Key | SKIBMZRHZQNLCV-IMWMJUCFSA-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) | 104.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(1R)-1-hydroxy-1-[(8R,9R,10R,13R,14R,17S)-8-hydroxy-13-(hydroxymethyl)-10-methyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/b7446020-85bd-11ee-90ef-4574e49e88e4.jpg "2D Structure of (2R)-2-[(1R)-1-hydroxy-1-[(8R,9R,10R,13R,14R,17S)-8-hydroxy-13-(hydroxymethyl)-10-methyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.89% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.20% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.40% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.30% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.29% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.97% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.52% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.06% | 95.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.95% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.83% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.70% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.74% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.49% | 96.61% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.14% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.61% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.33% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.26% | 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 | 102066416 |
| LOTUS | LTS0070580 |
| wikiData | Q105254836 |