(4S,6R)-4-butanoyl-6-[[3-butanoyl-5-[[(1R,5S)-5-butanoyl-3,3-dimethyl-2,4,6-trioxocyclohexyl]methyl]-2,4,6-trihydroxyphenyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione
| Internal ID | d0749ae6-dba8-487b-8c49-19f4bf88427f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (4S,6R)-4-butanoyl-6-[[3-butanoyl-5-[[(1R,5S)-5-butanoyl-3,3-dimethyl-2,4,6-trioxocyclohexyl]methyl]-2,4,6-trihydroxyphenyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione |
| SMILES (Canonical) | CCCC(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)CC3C(=O)C(C(=O)C(C3=O)(C)C)C(=O)CCC)O |
| SMILES (Isomeric) | CCCC(=O)[C@H]1C(=O)[C@H](C(=O)C(C1=O)(C)C)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)C[C@@H]3C(=O)[C@@H](C(=O)C(C3=O)(C)C)C(=O)CCC)O |
| InChI | InChI=1S/C36H44O12/c1-8-11-20(37)23-27(41)16(14-18-29(43)24(21(38)12-9-2)33(47)35(4,5)31(18)45)26(40)17(28(23)42)15-19-30(44)25(22(39)13-10-3)34(48)36(6,7)32(19)46/h18-19,24-25,40-42H,8-15H2,1-7H3/t18-,19-,24+,25+/m1/s1 |
| InChI Key | OFLHXQMIUNEEDR-WHBJXLRSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H44O12 |
| Molecular Weight | 668.70 g/mol |
| Exact Mass | 668.28327683 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of (4S,6R)-4-butanoyl-6-[[3-butanoyl-5-[[(1R,5S)-5-butanoyl-3,3-dimethyl-2,4,6-trioxocyclohexyl]methyl]-2,4,6-trihydroxyphenyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione](https://plantaedb.com/storage/docs/compounds/2023/11/567b8d00-86cc-11ee-8eea-5d6dbbcc99fa.jpg "2D Structure of (4S,6R)-4-butanoyl-6-[[3-butanoyl-5-[[(1R,5S)-5-butanoyl-3,3-dimethyl-2,4,6-trioxocyclohexyl]methyl]-2,4,6-trihydroxyphenyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione")
| 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 | 94.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.62% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.35% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.97% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.09% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.84% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.22% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.89% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.99% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.90% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.35% | 85.14% |
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.
| Dryopteris filix-mas |
| PubChem | 162998165 |
| LOTUS | LTS0201373 |
| wikiData | Q105191206 |