16-Hydroxy-17-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethylidene]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-1,4-dione
| Internal ID | d52644fe-157d-4347-bcd5-2939d7c44289 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | 16-hydroxy-17-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethylidene]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-1,4-dione |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(=C2C(CC3C2(CCC4C3CC=C5C4(C(=O)C=CC5=O)C)C)O)C)CO |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(=C2C(CC3C2(CCC4C3CC=C5C4(C(=O)C=CC5=O)C)C)O)C)CO |
| InChI | InChI=1S/C28H34O6/c1-14-11-23(34-26(33)17(14)13-29)15(2)25-22(31)12-20-16-5-6-19-21(30)7-8-24(32)28(19,4)18(16)9-10-27(20,25)3/h6-8,16,18,20,22-23,29,31H,5,9-13H2,1-4H3 |
| InChI Key | WLGSOSFRZPMRAJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H34O6 |
| Molecular Weight | 466.60 g/mol |
| Exact Mass | 466.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of 16-Hydroxy-17-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethylidene]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6468ebe0-838e-11ee-8212-5bd37feb19a4.jpg "2D Structure of 16-Hydroxy-17-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethylidene]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-1,4-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.70% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.26% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.76% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.95% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.43% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.13% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.47% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.38% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.00% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.72% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.53% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.71% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.70% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.01% | 94.75% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.94% | 96.37% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.30% | 94.80% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.12% | 96.43% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.98% | 88.56% |
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 | 75244690 |
| LOTUS | LTS0062097 |
| wikiData | Q105307957 |