[17-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-14-hydroxy-10-methyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate
| Internal ID | f1660be2-9cf9-41e3-b9d1-23a95f717fb3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | [17-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-14-hydroxy-10-methyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3(C2(CCC4C3CC=C5C4(C(=O)C=CC5)C)COC(=O)C)O)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3(C2(CCC4C3CC=C5C4(C(=O)C=CC5)C)COC(=O)C)O)O)C |
| InChI | InChI=1S/C30H40O7/c1-17-15-25(37-26(33)18(17)2)28(5,34)23-12-14-30(35)22-10-9-20-7-6-8-24(32)27(20,4)21(22)11-13-29(23,30)16-36-19(3)31/h6,8-9,21-23,25,34-35H,7,10-16H2,1-5H3 |
| InChI Key | UMODUFSAJMSFTP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O7 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of [17-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-14-hydroxy-10-methyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c618b640-873a-11ee-8b2c-09ac13cc5f01.jpg "2D Structure of [17-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-14-hydroxy-10-methyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate")
| 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 | 99.28% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.96% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.89% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.56% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.87% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.48% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.71% | 95.56% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 87.51% | 91.65% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.65% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.59% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.92% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.62% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.78% | 82.69% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.64% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.90% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.80% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.57% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.52% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.26% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.02% | 95.89% |
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 coztomatl |
| PubChem | 73123622 |
| LOTUS | LTS0187336 |
| wikiData | Q105275635 |