(2R)-2-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15-hexahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
| Internal ID | d41d1828-c6f2-4ac1-8fde-240d06495e4a |
| 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,14R)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15-hexahydro-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)(C2=CCC3(C2(CCC4C3CC=C5C4(C(=O)C=CC5)C)C)O)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@](C)(C2=CC[C@@]3([C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)O)O)C |
| InChI | InChI=1S/C28H36O5/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/h6,8-9,12,19-20,23,31-32H,7,10-11,13-15H2,1-5H3/t19-,20+,23+,25+,26-,27+,28+/m0/s1 |
| InChI Key | ZIJCEYWPASOHCN-AZEXKZARSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H36O5 |
| Molecular Weight | 452.60 g/mol |
| Exact Mass | 452.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.90 |
| BDBM50437342 |
![2D Structure of (2R)-2-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15-hexahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/b9c81bd0-8660-11ee-ae4e-39c909fb0a0a.jpg "2D Structure of (2R)-2-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15-hexahydro-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 | 99.27% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.77% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.27% | 97.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.39% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.35% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.28% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.81% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.15% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.98% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.85% | 93.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.82% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.18% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.11% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.08% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.39% | 90.93% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.73% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.46% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.00% | 94.73% |
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 |
| Withania somnifera |
| PubChem | 71718837 |
| LOTUS | LTS0188699 |
| wikiData | Q105376388 |