[(3aR,4R,5aR,9bS)-5a,9-dimethyl-3-methylidene-2,6-dioxo-3a,4,5,7,8,9b-hexahydrobenzo[g][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 5f18c6b3-159e-4fe4-8836-e570b26e55ba |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3aR,4R,5aR,9bS)-5a,9-dimethyl-3-methylidene-2,6-dioxo-3a,4,5,7,8,9b-hexahydrobenzo[g][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC2(C(=O)CCC(=C2C3C1C(=C)C(=O)O3)C)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1C[C@]2(C(=O)CCC(=C2[C@@H]3[C@@H]1C(=C)C(=O)O3)C)C |
| InChI | InChI=1S/C20H24O5/c1-6-10(2)18(22)24-13-9-20(5)14(21)8-7-11(3)16(20)17-15(13)12(4)19(23)25-17/h6,13,15,17H,4,7-9H2,1-3,5H3/b10-6-/t13-,15-,17+,20+/m1/s1 |
| InChI Key | QSSPNILUWTYPQM-SJPGYJRDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O5 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(3aR,4R,5aR,9bS)-5a,9-dimethyl-3-methylidene-2,6-dioxo-3a,4,5,7,8,9b-hexahydrobenzo[g][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/966351d0-865c-11ee-81e6-7f2768775321.jpg "2D Structure of [(3aR,4R,5aR,9bS)-5a,9-dimethyl-3-methylidene-2,6-dioxo-3a,4,5,7,8,9b-hexahydrobenzo[g][1]benzofuran-4-yl] (Z)-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 | 97.71% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.96% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.36% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.23% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.41% | 90.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.29% | 92.94% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.39% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.61% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.49% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.30% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.19% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.12% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.11% | 94.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.51% | 98.75% |
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.
| Trichogoniopsis morii |
| PubChem | 162871466 |
| LOTUS | LTS0004256 |
| wikiData | Q105227320 |