(2R)-2-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
| Internal ID | cabf887a-fe69-4c9e-8c3f-df0833c41dfd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (2R)-2-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38O5/c1-16-15-23(33-24(30)17(16)2)27(5,31)21-12-14-28(32)20-10-9-18-7-6-8-22(29)26(18,4)19(20)11-13-25(21,28)3/h6-7,9,19-21,23,31-32H,8,10-15H2,1-5H3/t19-,20+,21-,23+,25+,26-,27+,28-/m0/s1 |
| InChI Key | LEVWMALVAZUERI-XXMWMNJKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H38O5 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/17c48920-8533-11ee-a6ba-65d4b8c7b52a.jpg "2D Structure of (2R)-2-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-2H-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 | 97.49% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.07% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.62% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.14% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.75% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.93% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.11% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.58% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.37% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.34% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.27% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.24% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.43% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.63% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.02% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.80% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.38% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.22% | 100.00% |
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 coagulans |
| PubChem | 162969850 |
| LOTUS | LTS0085414 |
| wikiData | Q105150828 |