5,6-Dihydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
| Internal ID | 94248d8b-9b72-4ff0-885a-98beae5ddd27 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 5,6-dihydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)O)C)O5)C)CO |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)O)C)O5)C)CO |
| InChI | InChI=1S/C28H40O7/c1-13-9-21(34-25(33)16(13)12-29)14(2)17-5-6-18-15-10-23-28(35-23)24(32)20(30)11-22(31)27(28,4)19(15)7-8-26(17,18)3/h14-15,17-21,23-24,29-30,32H,5-12H2,1-4H3 |
| InChI Key | WVMINIQLCDVTLH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O7 |
| Molecular Weight | 488.60 g/mol |
| Exact Mass | 488.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of 5,6-Dihydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/595aeaf0-8602-11ee-baa0-4d026e1714a5.jpg "2D Structure of 5,6-Dihydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-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 | 96.50% | 96.01% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.34% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.63% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.38% | 90.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.25% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.20% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.05% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.01% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.50% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.24% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.15% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.00% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.24% | 93.04% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.03% | 95.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.59% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.46% | 98.03% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.43% | 88.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.42% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.38% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.33% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.20% | 93.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.10% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.81% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.13% | 86.33% |
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 longifolia |
| Physalis viscosa |
| Withania somnifera |
| PubChem | 72835871 |
| LOTUS | LTS0257565 |
| wikiData | Q105313611 |