[3-hydroxy-17-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
| Internal ID | 657c033d-c064-493f-b0af-3962cb828c8a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | [3-hydroxy-17-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O6/c1-18-16-24(34)27(38-28(18)36)19(2)21-10-13-31(7)22-8-9-25-29(4,5)26(35)12-15-32(25,17-37-20(3)33)23(22)11-14-30(21,31)6/h16,19,21,24-27,34-35H,8-15,17H2,1-7H3 |
| InChI Key | OPIXTBMJGOZAFV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O6 |
| Molecular Weight | 528.70 g/mol |
| Exact Mass | 528.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of [3-hydroxy-17-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/567443c0-85ab-11ee-bb70-132db6b7b3d8.jpg "2D Structure of [3-hydroxy-17-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.04% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.45% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.92% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.74% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.66% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 87.81% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.01% | 90.17% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.99% | 91.65% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.82% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.48% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.34% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.22% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.07% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.34% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.31% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.14% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.58% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.21% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.16% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.45% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814319 |
| LOTUS | LTS0084033 |
| wikiData | Q104193592 |