2-[1-(5-ethoxy-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
| Internal ID | e9c74375-f56a-4100-946b-f1140227b28a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 2-[1-(5-ethoxy-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CCOC12CC=CC(=O)C1(C3CCC4(C(C3CC2O)CCC4C(C)C5CC(=C(C(=O)O5)CO)C)C)C |
| SMILES (Isomeric) | CCOC12CC=CC(=O)C1(C3CCC4(C(C3CC2O)CCC4C(C)C5CC(=C(C(=O)O5)CO)C)C)C |
| InChI | InChI=1S/C30H44O6/c1-6-35-30-12-7-8-25(32)29(30,5)23-11-13-28(4)21(9-10-22(28)19(23)15-26(30)33)18(3)24-14-17(2)20(16-31)27(34)36-24/h7-8,18-19,21-24,26,31,33H,6,9-16H2,1-5H3 |
| InChI Key | ZZLBTUPYJUWIDX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O6 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of 2-[1-(5-ethoxy-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/229eecc0-8196-11ee-8efb-adb64d53f15a.jpg "2D Structure of 2-[1-(5-ethoxy-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)ethyl]-5-(hydroxymethyl)-4-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.51% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.18% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.85% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.58% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.65% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.58% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.00% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.48% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.91% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.74% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.40% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.47% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.78% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.35% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.29% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.26% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.18% | 98.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.39% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.02% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.87% | 94.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.53% | 83.82% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.96% | 90.71% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.15% | 96.37% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.07% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.96% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.89% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.33% | 89.00% |
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.
| Vassobia breviflora |
| PubChem | 162902158 |
| LOTUS | LTS0162101 |
| wikiData | Q105386888 |