(2R)-2-[(1S)-1-hydroxy-1-[(5S,6S,8R,9S,10R,13S,14R,17S)-5,6,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
| Internal ID | a75a22b5-b9d9-4f4f-b35e-ceab0ee98126 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (2R)-2-[(1S)-1-hydroxy-1-[(5S,6S,8R,9S,10R,13S,14R,17S)-5,6,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-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)(C2(CCC3(C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)O)O)C)O)O)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@]5([C@@]4(C(=O)C=CC5)C)O)O)C)O)O)O)C |
| InChI | InChI=1S/C28H40O8/c1-15-13-21(36-22(31)16(15)2)25(5,32)28(35)12-11-26(33)18-14-20(30)27(34)9-6-7-19(29)24(27,4)17(18)8-10-23(26,28)3/h6-7,17-18,20-21,30,32-35H,8-14H2,1-5H3/t17-,18+,20-,21+,23-,24-,25-,26+,27+,28-/m0/s1 |
| InChI Key | PQZVBIJEPVKNOZ-UZKPJURASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O8 |
| Molecular Weight | 504.60 g/mol |
| Exact Mass | 504.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(1S)-1-hydroxy-1-[(5S,6S,8R,9S,10R,13S,14R,17S)-5,6,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/1e0f24a0-8609-11ee-a2ed-ff6f0289143c.jpg "2D Structure of (2R)-2-[(1S)-1-hydroxy-1-[(5S,6S,8R,9S,10R,13S,14R,17S)-5,6,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-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 | 98.75% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.84% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.34% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.90% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.72% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.91% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.57% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.46% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.68% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.14% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.61% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.27% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.85% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.77% | 93.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.83% | 90.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.70% | 97.79% |
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 | 162933819 |
| LOTUS | LTS0074360 |
| wikiData | Q104667518 |