Physangulide
| Internal ID | b98372d8-3886-49c8-b63c-94f8a1affb63 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one |
| SMILES (Canonical) | CC12CCC3C(C1CCC2C(C)(C4CC(C(C(=O)O4)(C)O)(C)O)O)CC5C6(C3(C(=O)CC(C6O)O)C)O5 |
| SMILES (Isomeric) | CC12CCC3C(C1CCC2C(C)(C4CC(C(C(=O)O4)(C)O)(C)O)O)CC5C6(C3(C(=O)CC(C6O)O)C)O5 |
| InChI | InChI=1S/C28H42O9/c1-23-9-8-15-13(10-19-28(37-19)21(31)16(29)11-18(30)25(15,28)3)14(23)6-7-17(23)26(4,34)20-12-24(2,33)27(5,35)22(32)36-20/h13-17,19-21,29,31,33-35H,6-12H2,1-5H3 |
| InChI Key | OREAQOXKZSQPCV-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H42O9 |
| Molecular Weight | 522.60 g/mol |
| Exact Mass | 522.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 0.50 |
| CHEBI:193909 |
| 5b,6b-Epoxy-3b,4b,20R,24S,25R-pentahydroxy-1-oxo-22S-withanolide |
| 15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-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 |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 97.97% | 96.01% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.67% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.59% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.05% | 94.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.83% | 97.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.82% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.53% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.00% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.47% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.30% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.21% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.83% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.10% | 97.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.95% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.20% | 95.56% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.94% | 97.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.32% | 85.11% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.16% | 92.68% |
| CHEMBL234 | P35462 | Dopamine D3 receptor | 82.13% | 90.48% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.88% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.78% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.70% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.58% | 90.08% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.17% | 93.04% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.09% | 95.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.27% | 89.00% |
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 | 14605176 |
| LOTUS | LTS0195473 |
| wikiData | Q105197480 |