[(1S,2S,6R,7R,9R,10R,11S,12R,14S)-11-acetyloxy-9-(chloromethyl)-9-hydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (E)-4-hydroxy-2-methylbut-2-enoate
| Internal ID | 8ad3626d-de30-430a-8f56-9b04aa32cc50 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(1S,2S,6R,7R,9R,10R,11S,12R,14S)-11-acetyloxy-9-(chloromethyl)-9-hydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (E)-4-hydroxy-2-methylbut-2-enoate |
| SMILES (Canonical) | CC(=CCO)C(=O)OC1CC(C2C(C3C1C(=C)C(=O)O3)C4(C(C2OC(=O)C)O4)C)(CCl)O |
| SMILES (Isomeric) | C/C(=C\CO)/C(=O)O[C@@H]1C[C@@]([C@@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]4([C@@H]([C@H]2OC(=O)C)O4)C)(CCl)O |
| InChI | InChI=1S/C22H27ClO9/c1-9(5-6-24)19(26)30-12-7-22(28,8-23)15-14(16-13(12)10(2)20(27)31-16)21(4)18(32-21)17(15)29-11(3)25/h5,12-18,24,28H,2,6-8H2,1,3-4H3/b9-5+/t12-,13-,14+,15-,16+,17+,18-,21+,22+/m1/s1 |
| InChI Key | CXXLXCCCYXUUOP-MBIYIJBDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H27ClO9 |
| Molecular Weight | 470.90 g/mol |
| Exact Mass | 470.1343601 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,6R,7R,9R,10R,11S,12R,14S)-11-acetyloxy-9-(chloromethyl)-9-hydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (E)-4-hydroxy-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/4f620040-8581-11ee-a74c-af3a8d01be50.jpg "2D Structure of [(1S,2S,6R,7R,9R,10R,11S,12R,14S)-11-acetyloxy-9-(chloromethyl)-9-hydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (E)-4-hydroxy-2-methylbut-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.33% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.99% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.59% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.44% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.93% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.30% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.30% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.50% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.14% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.64% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.70% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.58% | 100.00% |
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.
| Eupatorium chinense |
| PubChem | 162882968 |
| LOTUS | LTS0091457 |
| wikiData | Q104972177 |