2-[1-(4-Hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
| Internal ID | 9598dae1-6291-45be-947b-58b34f2ece57 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 2-[1-(4-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2=CCC3C2(CCC4C3CC=C5C4(C(=O)C=CC5O)C)C)C |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)C2=CCC3C2(CCC4C3CC=C5C4(C(=O)C=CC5O)C)C)C |
| InChI | InChI=1S/C28H36O4/c1-15-14-24(32-26(31)16(15)2)17(3)19-8-9-20-18-6-7-22-23(29)10-11-25(30)28(22,5)21(18)12-13-27(19,20)4/h7-8,10-11,17-18,20-21,23-24,29H,6,9,12-14H2,1-5H3 |
| InChI Key | JDUIGAYKAPJCHV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O4 |
| Molecular Weight | 436.60 g/mol |
| Exact Mass | 436.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of 2-[1-(4-Hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/abf89a90-865c-11ee-a2a6-910de845a312.jpg "2D Structure of 2-[1-(4-Hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.53% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.58% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.42% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.45% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.36% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.62% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.88% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.82% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.70% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.86% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.38% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.66% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.22% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.16% | 97.09% |
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 aristata |
| PubChem | 75244644 |
| LOTUS | LTS0075017 |
| wikiData | Q105125763 |