10-Methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
| Internal ID | 77ebeb6f-62b4-4594-836d-e0b351a3150c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | 10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC(=CCCC(=CC2C1C(=C)C(=O)O2)C)C(=O)O |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1CC(=CCCC(=CC2C1C(=C)C(=O)O2)C)C(=O)O |
| InChI | InChI=1S/C20H24O6/c1-5-12(3)19(23)25-16-10-14(18(21)22)8-6-7-11(2)9-15-17(16)13(4)20(24)26-15/h5,8-9,15-17H,4,6-7,10H2,1-3H3,(H,21,22) |
| InChI Key | IOPBGRHISQTQKP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O6 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 3.00 |
| (3aR,4R,6E,10E,11aR)-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid |
| CID 124593912 |
![2D Structure of 10-Methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/270a2ee0-84ed-11ee-959a-07f7d243288c.jpg "2D Structure of 10-Methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.84% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.44% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.00% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.38% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.74% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.99% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.23% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.06% | 94.73% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.26% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.91% | 89.00% |
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.
| Blainvillea gayana |
| Campovassouria cruciata |
| Gochnatia vernonioides |
| Grazielia intermedia |
| Stevia amambayensis |
| PubChem | 74191804 |
| LOTUS | LTS0198022 |
| wikiData | Q105116804 |