[17-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4-hydroxy-10-methyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
| Internal ID | 418fe85e-19c3-4c13-9141-1f761d3863c4 |
| 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]-4-hydroxy-10-methyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(=O)C=CC5O)C)COC(=O)C)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(=O)C=CC5O)C)COC(=O)C)O)C |
| InChI | InChI=1S/C30H40O7/c1-16-14-26(37-27(34)17(16)2)29(5,35)24-10-8-21-19-6-7-22-23(32)9-11-25(33)28(22,4)20(19)12-13-30(21,24)15-36-18(3)31/h7,9,11,19-21,23-24,26,32,35H,6,8,10,12-15H2,1-5H3 |
| InChI Key | IKBRDIVHAKINMW-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 | 3.00 |
| There are no found synonyms. |
![2D Structure of [17-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4-hydroxy-10-methyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a06e34d0-8561-11ee-abb3-b764791c9880.jpg "2D Structure of [17-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4-hydroxy-10-methyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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 | 99.03% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.80% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.78% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.39% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.48% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.78% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.82% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.39% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.11% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.60% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.59% | 97.14% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 85.84% | 91.65% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.20% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.31% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.21% | 94.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.82% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.17% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.98% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 81.18% | 97.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.00% | 89.05% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.94% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.85% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.64% | 90.93% |
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.
| Dunalia brachyacantha |
| PubChem | 73197335 |
| LOTUS | LTS0170161 |
| wikiData | Q105114267 |