[5,8a-Dimethyl-4-(3-methylbutanoyloxy)-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methyloxirane-2-carboxylate
| Internal ID | ff9c0cb6-808c-4a79-a035-6a5544f854cf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones |
| IUPAC Name | [5,8a-dimethyl-4-(3-methylbutanoyloxy)-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methyloxirane-2-carboxylate |
| SMILES (Canonical) | CC1C2C=CC(=O)C2(C(C3C(C1OC(=O)CC(C)C)OC(=O)C3=C)OC(=O)C4(CO4)C)C |
| SMILES (Isomeric) | CC1C2C=CC(=O)C2(C(C3C(C1OC(=O)CC(C)C)OC(=O)C3=C)OC(=O)C4(CO4)C)C |
| InChI | InChI=1S/C24H30O8/c1-11(2)9-16(26)30-18-12(3)14-7-8-15(25)24(14,6)20(32-22(28)23(5)10-29-23)17-13(4)21(27)31-19(17)18/h7-8,11-12,14,17-20H,4,9-10H2,1-3,5-6H3 |
| InChI Key | JKWXXTNYYLHPTN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O8 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [5,8a-Dimethyl-4-(3-methylbutanoyloxy)-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methyloxirane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b4c54150-8485-11ee-8f78-35b9d057bbe1.jpg "2D Structure of [5,8a-Dimethyl-4-(3-methylbutanoyloxy)-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methyloxirane-2-carboxylate")
| 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 | 97.45% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.32% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.31% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.09% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.34% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.66% | 91.07% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.06% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.75% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.40% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.05% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.37% | 90.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.28% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 81.38% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.22% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.10% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.01% | 99.17% |
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.
| Anisopappus pinnatifida |
| PubChem | 14287114 |
| LOTUS | LTS0178029 |
| wikiData | Q105130563 |