2-[1-hydroxy-1-(4,5,6,14,17-pentahydroxy-15-methoxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
| Internal ID | d7c3b90b-1f76-431f-9b3b-50959336846c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 2-[1-hydroxy-1-(4,5,6,14,17-pentahydroxy-15-methoxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)(C2(CC(C3(C2(CCC4C3CC(C5(C4(C(=O)CCC5O)C)O)O)C)O)OC)O)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)(C2(CC(C3(C2(CCC4C3CC(C5(C4(C(=O)CCC5O)C)O)O)C)O)OC)O)O)C |
| InChI | InChI=1S/C29H44O10/c1-14-11-21(39-23(33)15(14)2)26(5,34)27(35)13-22(38-6)28(36)17-12-20(32)29(37)19(31)8-7-18(30)25(29,4)16(17)9-10-24(27,28)3/h16-17,19-22,31-32,34-37H,7-13H2,1-6H3 |
| InChI Key | GLIWPQHNZJTEGA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O10 |
| Molecular Weight | 552.70 g/mol |
| Exact Mass | 552.29344760 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of 2-[1-hydroxy-1-(4,5,6,14,17-pentahydroxy-15-methoxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/95b360c0-85ba-11ee-a2b3-5bed3a4c251f.jpg "2D Structure of 2-[1-hydroxy-1-(4,5,6,14,17-pentahydroxy-15-methoxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.38% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.60% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.52% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.99% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.46% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.30% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.01% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.51% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.85% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.46% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.37% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 88.01% | 96.01% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.57% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.47% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.39% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.34% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.12% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.67% | 91.07% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.70% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.54% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.47% | 92.62% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.37% | 97.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.54% | 95.38% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.81% | 82.38% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.38% | 95.00% |
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.
| Physalis angulata |
| PubChem | 73324217 |
| LOTUS | LTS0073462 |
| wikiData | Q105010961 |