1-[2-[[(4R)-6-[(Z)-2,3,4,6,9,11-hexachloro-5-hydroxytridec-7-enyl]-5-methyl-1,3-dioxan-4-yl]-methoxymethyl]-1,3-thiazol-4-yl]ethanone
| Internal ID | e719fbfe-92a6-4c86-b6d5-f95d51da8203 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 1-[2-[[(4R)-6-[(Z)-2,3,4,6,9,11-hexachloro-5-hydroxytridec-7-enyl]-5-methyl-1,3-dioxan-4-yl]-methoxymethyl]-1,3-thiazol-4-yl]ethanone |
| SMILES (Canonical) | CCC(CC(C=CC(C(C(C(C(CC1C(C(OCO1)C(C2=NC(=CS2)C(=O)C)OC)C)Cl)Cl)Cl)O)Cl)Cl)Cl |
| SMILES (Isomeric) | CCC(CC(/C=C\C(C(C(C(C(CC1C([C@@H](OCO1)C(C2=NC(=CS2)C(=O)C)OC)C)Cl)Cl)Cl)O)Cl)Cl)Cl |
| InChI | InChI=1S/C25H35Cl6NO5S/c1-5-14(26)8-15(27)6-7-16(28)22(34)21(31)20(30)17(29)9-19-12(2)23(37-11-36-19)24(35-4)25-32-18(10-38-25)13(3)33/h6-7,10,12,14-17,19-24,34H,5,8-9,11H2,1-4H3/b7-6-/t12?,14?,15?,16?,17?,19?,20?,21?,22?,23-,24?/m1/s1 |
| InChI Key | KVAGQEMNZHLCBY-FLUAYDDVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H35Cl6NO5S |
| Molecular Weight | 674.30 g/mol |
| Exact Mass | 673.033760 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 6.40 |
| CHEBI:217181 |
| 1-[2-[[(4R)-6-[(Z)-2,3,4,6,9,11-hexachloro-5-hydroxytridec-7-enyl]-5-methyl-1,3-dioxan-4-yl]-methoxymethyl]-1,3-thiazol-4-yl]ethanone |
![2D Structure of 1-[2-[[(4R)-6-[(Z)-2,3,4,6,9,11-hexachloro-5-hydroxytridec-7-enyl]-5-methyl-1,3-dioxan-4-yl]-methoxymethyl]-1,3-thiazol-4-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/448b6ee0-86da-11ee-9fbe-fb2344f5ae0b.jpg "2D Structure of 1-[2-[[(4R)-6-[(Z)-2,3,4,6,9,11-hexachloro-5-hydroxytridec-7-enyl]-5-methyl-1,3-dioxan-4-yl]-methoxymethyl]-1,3-thiazol-4-yl]ethanone")
| 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 | 98.55% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.36% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.74% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.03% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.44% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.20% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.00% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.91% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.87% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.78% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.45% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.84% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.11% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.35% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.29% | 90.17% |
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.
| There are no matching plants. |
| PubChem | 139591172 |
| LOTUS | LTS0082897 |
| wikiData | Q104246402 |