[(E)-2-[[(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl]oxycarbonyl]but-2-enyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
| Internal ID | 5c87c2bb-07f1-4562-94d4-15b46ee9a755 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(E)-2-[[(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl]oxycarbonyl]but-2-enyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate |
| SMILES (Canonical) | CC=C(COC(=O)C(=CCO)CO)C(=O)OC1CC(=C2CC=C(C2C3C1C(=C)C(=O)O3)C)C |
| SMILES (Isomeric) | C/C=C(\COC(=O)/C(=C/CO)/CO)/C(=O)O[C@@H]1CC(=C2CC=C([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)C)C |
| InChI | InChI=1S/C25H30O8/c1-5-16(12-31-24(29)17(11-27)8-9-26)25(30)32-19-10-14(3)18-7-6-13(2)20(18)22-21(19)15(4)23(28)33-22/h5-6,8,19-22,26-27H,4,7,9-12H2,1-3H3/b16-5+,17-8+/t19-,20+,21-,22-/m1/s1 |
| InChI Key | ALFBVYKLHSQYHE-KQIJHPFASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O8 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [(E)-2-[[(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl]oxycarbonyl]but-2-enyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/a7d48040-8634-11ee-9796-0b6cc48d1321.jpg "2D Structure of [(E)-2-[[(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl]oxycarbonyl]but-2-enyl] (E)-4-hydroxy-2-(hydroxymethyl)but-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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.41% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.27% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.77% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.43% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.69% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.62% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.90% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.17% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.53% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.28% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.21% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.78% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.49% | 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.
| Ageratina tristis |
| PubChem | 162899950 |
| LOTUS | LTS0069212 |
| wikiData | Q104914078 |