(2R)-4,5-dimethyl-2-[(1S)-1-[(8R,9S,10R,11S,13R,14R,16S,17R)-8,11,16-trihydroxy-10,13-dimethyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one
| Internal ID | e452991c-010f-485b-a200-1547c0ac07bb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (2R)-4,5-dimethyl-2-[(1S)-1-[(8R,9S,10R,11S,13R,14R,16S,17R)-8,11,16-trihydroxy-10,13-dimethyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38O6/c1-14-11-20(34-25(32)15(14)2)16(3)23-18(29)12-21-26(23,4)13-19(30)24-27(5)17(7-6-8-22(27)31)9-10-28(21,24)33/h6,8-9,16,18-21,23-24,29-30,33H,7,10-13H2,1-5H3/t16-,18+,19+,20-,21-,23+,24-,26+,27-,28-/m1/s1 |
| InChI Key | ZBDIHBZTASPJMQ-QXYBTRMGSA-N |
| Popularity | 2 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 | 2.60 |
| There are no found synonyms. |
![2D Structure of (2R)-4,5-dimethyl-2-[(1S)-1-[(8R,9S,10R,11S,13R,14R,16S,17R)-8,11,16-trihydroxy-10,13-dimethyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/882d84e0-864a-11ee-8ca2-d9966fc96d50.jpg "2D Structure of (2R)-4,5-dimethyl-2-[(1S)-1-[(8R,9S,10R,11S,13R,14R,16S,17R)-8,11,16-trihydroxy-10,13-dimethyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.08% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.03% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.00% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.36% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.72% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.42% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.92% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.10% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.32% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.64% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.34% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.77% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.63% | 94.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.02% | 95.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.73% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.66% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.39% | 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 somnifera |
| PubChem | 102066414 |
| LOTUS | LTS0056127 |
| wikiData | Q105370515 |