4-(Hydroxymethyl)-2-[1-hydroxy-1-(4,14,17-trihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methyl-2,3-dihydropyran-6-one
| Internal ID | 70dd73d5-619b-4c9c-80fc-a447ea33b39d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 4-(hydroxymethyl)-2-[1-hydroxy-1-(4,14,17-trihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC1=C(CC(OC1=O)C(C)(C2(CCC3(C2(CCC4C3CC=C5C4(C(=O)C=CC5O)C)C)O)O)O)CO |
| SMILES (Isomeric) | CC1=C(CC(OC1=O)C(C)(C2(CCC3(C2(CCC4C3CC=C5C4(C(=O)C=CC5O)C)C)O)O)O)CO |
| InChI | InChI=1S/C28H38O8/c1-15-16(14-29)13-22(36-23(15)32)26(4,33)28(35)12-11-27(34)18-5-6-19-20(30)7-8-21(31)25(19,3)17(18)9-10-24(27,28)2/h6-8,17-18,20,22,29-30,33-35H,5,9-14H2,1-4H3 |
| InChI Key | UPNMVZVEIPTIKQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O8 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of 4-(Hydroxymethyl)-2-[1-hydroxy-1-(4,14,17-trihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/f04b8800-81f0-11ee-a48d-cb5e290f2d2e.jpg "2D Structure of 4-(Hydroxymethyl)-2-[1-hydroxy-1-(4,14,17-trihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methyl-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 | 99.22% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.33% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.49% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.71% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.44% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.36% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.62% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.16% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.84% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.80% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.36% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.59% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.17% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.81% | 93.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.61% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.87% | 94.73% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.40% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.92% | 89.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.29% | 90.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.09% | 91.07% |
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 viscosa |
| PubChem | 73800700 |
| LOTUS | LTS0192196 |
| wikiData | Q105276882 |