2-[1-(14,17-Dihydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
| Internal ID | a399f274-dac7-410c-85ee-bf2bd60ecaca |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 2-[1-(14,17-dihydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38O6/c1-16-15-22(34-23(30)17(16)2)26(5,31)28(33)14-13-27(32)20-10-9-18-7-6-8-21(29)25(18,4)19(20)11-12-24(27,28)3/h6-7,9,19-20,22,31-33H,8,10-15H2,1-5H3 |
| InChI Key | HYSIDFWCYWFQMQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O6 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of 2-[1-(14,17-Dihydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/7cd31ea0-857e-11ee-bea7-bbfec6e8ea3d.jpg "2D Structure of 2-[1-(14,17-Dihydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-1-hydroxyethyl]-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 | 98.77% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.46% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.76% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.06% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.57% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.10% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.55% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.06% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.97% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.63% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.29% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.61% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.29% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.48% | 97.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.89% | 93.31% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.35% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.08% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.55% | 82.38% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.17% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.86% | 85.11% |
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.
| Withania coagulans |
| PubChem | 13743187 |
| LOTUS | LTS0119321 |
| wikiData | Q105035454 |