(2R)-2-[(1R)-1-[(8R,9S,10R,13S,14R,17S)-14,17-dihydroxy-10-(hydroxymethyl)-13-methyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
| Internal ID | c8360b24-751a-4f59-bf14-6c0dd143fd29 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (2R)-2-[(1R)-1-[(8R,9S,10R,13S,14R,17S)-14,17-dihydroxy-10-(hydroxymethyl)-13-methyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38O6/c1-16-14-22(34-24(31)17(16)2)18(3)27(32)12-13-28(33)21-9-8-19-6-5-7-23(30)26(19,15-29)20(21)10-11-25(27,28)4/h5,7-8,18,20-22,29,32-33H,6,9-15H2,1-4H3/t18-,20+,21-,22-,25-,26+,27+,28-/m1/s1 |
| InChI Key | QOMRJHXKICWZCY-UZZIJFKJSA-N |
| Popularity | 3 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 | 3.00 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(1R)-1-[(8R,9S,10R,13S,14R,17S)-14,17-dihydroxy-10-(hydroxymethyl)-13-methyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/84152da0-8638-11ee-b9be-3bfba7f1c848.jpg "2D Structure of (2R)-2-[(1R)-1-[(8R,9S,10R,13S,14R,17S)-14,17-dihydroxy-10-(hydroxymethyl)-13-methyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[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 | 96.47% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.96% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.22% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.03% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.39% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.79% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.89% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.12% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.12% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.01% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.85% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.65% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.96% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.69% | 93.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.46% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.32% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.19% | 85.14% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.05% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.45% | 90.71% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.43% | 95.71% |
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.
| Physalis cinerascens |
| PubChem | 163048716 |
| LOTUS | LTS0082437 |
| wikiData | Q105225007 |