(4,5-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-7-yl) acetate
| Internal ID | e4b6fda4-58cc-4281-af23-7ce4d3a70256 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (4,5-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-7-yl) acetate |
| SMILES (Canonical) | CC1=CC(C2C1C3C(C(C(C2(C)O)OC(=O)C)OC(=O)C)C(=C)C(=O)O3)OC(=O)C |
| SMILES (Isomeric) | CC1=CC(C2C1C3C(C(C(C2(C)O)OC(=O)C)OC(=O)C)C(=C)C(=O)O3)OC(=O)C |
| InChI | InChI=1S/C21H26O9/c1-8-7-13(27-10(3)22)16-14(8)17-15(9(2)20(25)30-17)18(28-11(4)23)19(21(16,6)26)29-12(5)24/h7,13-19,26H,2H2,1,3-6H3 |
| InChI Key | NKABGRCMUYRLLO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O9 |
| Molecular Weight | 422.40 g/mol |
| Exact Mass | 422.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of (4,5-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-7-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a39fdbf0-854d-11ee-9638-a1a2ff0cb8ae.jpg "2D Structure of (4,5-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-7-yl) 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.86% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.80% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.34% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.01% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.72% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.28% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.91% | 97.79% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.03% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.97% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.68% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.43% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.61% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.30% | 94.73% |
| PubChem | 162983679 |
| LOTUS | LTS0198914 |
| wikiData | Q105180418 |