2-[2-hydroxy-1-(5,6,12-trihydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
| Internal ID | d1a2d22c-b1bd-4272-9886-2f7bc962be49 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 2-[2-hydroxy-1-(5,6,12-trihydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(CO)C2CCC3C2(C(CC4C3CC(C5(C4(C(=O)CCC5)C)O)O)O)C)C |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(CO)C2CCC3C2(C(CC4C3CC(C5(C4(C(=O)CCC5)C)O)O)O)C)C |
| InChI | InChI=1S/C28H42O7/c1-14-10-21(35-25(33)15(14)2)17(13-29)19-8-7-18-16-11-24(32)28(34)9-5-6-22(30)27(28,4)20(16)12-23(31)26(18,19)3/h16-21,23-24,29,31-32,34H,5-13H2,1-4H3 |
| InChI Key | UHWZHELCERUWCD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O7 |
| Molecular Weight | 490.60 g/mol |
| Exact Mass | 490.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of 2-[2-hydroxy-1-(5,6,12-trihydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/492ab160-84f8-11ee-8433-8fa1ea67cfd0.jpg "2D Structure of 2-[2-hydroxy-1-(5,6,12-trihydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-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 | 95.15% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 94.39% | 96.01% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.08% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 92.68% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.69% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.93% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.62% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.34% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.23% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.21% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.13% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.28% | 97.79% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.73% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.49% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.34% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.71% | 89.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.55% | 98.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.41% | 91.07% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.39% | 96.38% |
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.
| Datura metel |
| PubChem | 162921839 |
| LOTUS | LTS0056279 |
| wikiData | Q105273145 |