(2R)-2-[(1S)-1-[(5R,6R,8R,9S,10R,13S,14R,17S)-5-ethoxy-6,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
| Internal ID | 96566332-bafd-4adb-8b50-06fc75dfb99e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (2R)-2-[(1S)-1-[(5R,6R,8R,9S,10R,13S,14R,17S)-5-ethoxy-6,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CCOC12CC=CC(=O)C1(C3CCC4(C(C3CC2O)(CCC4(C(C)(C5CC(=C(C(=O)O5)C)C)O)O)O)C)C |
| SMILES (Isomeric) | CCO[C@]12CC=CC(=O)[C@@]1([C@H]3CC[C@]4([C@]([C@@H]3C[C@H]2O)(CC[C@]4([C@](C)([C@H]5CC(=C(C(=O)O5)C)C)O)O)O)C)C |
| InChI | InChI=1S/C30H44O8/c1-7-37-29-11-8-9-21(31)26(29,5)19-10-12-25(4)28(35,20(19)16-22(29)32)13-14-30(25,36)27(6,34)23-15-17(2)18(3)24(33)38-23/h8-9,19-20,22-23,32,34-36H,7,10-16H2,1-6H3/t19-,20+,22+,23+,25-,26-,27-,28+,29-,30-/m0/s1 |
| InChI Key | OABXIBGLROZKOQ-YBQQWVNGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O8 |
| Molecular Weight | 532.70 g/mol |
| Exact Mass | 532.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(1S)-1-[(5R,6R,8R,9S,10R,13S,14R,17S)-5-ethoxy-6,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/44f2f1f0-8048-11ee-a986-d9e7556f21d6.jpg "2D Structure of (2R)-2-[(1S)-1-[(5R,6R,8R,9S,10R,13S,14R,17S)-5-ethoxy-6,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.70% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.21% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.00% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.64% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.41% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.46% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.14% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.73% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.06% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.68% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.00% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.25% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.71% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.70% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.31% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.72% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.65% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.18% | 90.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.16% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.83% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.64% | 92.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.15% | 93.04% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.55% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.36% | 94.45% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.01% | 97.33% |
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 | 163030449 |
| LOTUS | LTS0195214 |
| wikiData | Q105188596 |