(8-acetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate
| Internal ID | f59a7b18-3cba-4c39-ab16-42ce52c59d69 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones |
| IUPAC Name | (8-acetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2C(CC(=C3C1(C(CC3)OC(=O)C)C)C)OC(=O)C2=C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C2C(CC(=C3C1(C(CC3)OC(=O)C)C)C)OC(=O)C2=C |
| InChI | InChI=1S/C22H28O6/c1-7-11(2)20(24)28-19-18-13(4)21(25)27-16(18)10-12(3)15-8-9-17(22(15,19)6)26-14(5)23/h7,16-19H,4,8-10H2,1-3,5-6H3 |
| InChI Key | PSKVGMBQJICKNV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O6 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of (8-acetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/50732b40-84f1-11ee-aba9-f9abf33917ac.jpg "2D Structure of (8-acetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.84% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.80% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.37% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.27% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.67% | 93.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.24% | 97.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.22% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.15% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.77% | 92.94% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.55% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.29% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.11% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.74% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.00% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.38% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.49% | 91.07% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.14% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.76% | 95.89% |
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.
| Wedelia grandiflora |
| PubChem | 162975232 |
| LOTUS | LTS0100402 |
| wikiData | Q105214240 |