[6-hydroxy-5a,9-dimethyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-5-yl] 2,3-dimethyloxirane-2-carboxylate
| Internal ID | 7bd01af4-0fa9-4feb-b440-c018192e8f57 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [6-hydroxy-5a,9-dimethyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-5-yl] 2,3-dimethyloxirane-2-carboxylate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2C(C3C(=CCC(C3(C1OC(=O)C4(C(O4)C)C)C)O)C)OC(=O)C2=C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C2C(C3C(=CCC(C3(C1OC(=O)C4(C(O4)C)C)C)O)C)OC(=O)C2=C |
| InChI | InChI=1S/C25H32O8/c1-8-11(2)21(27)31-19-16-13(4)22(28)30-18(16)17-12(3)9-10-15(26)24(17,6)20(19)32-23(29)25(7)14(5)33-25/h8-9,14-20,26H,4,10H2,1-3,5-7H3 |
| InChI Key | VBOVOGXZEUFLNR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O8 |
| Molecular Weight | 460.50 g/mol |
| Exact Mass | 460.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [6-hydroxy-5a,9-dimethyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-5-yl] 2,3-dimethyloxirane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f0d8a730-8542-11ee-a186-61dacf74b889.jpg "2D Structure of [6-hydroxy-5a,9-dimethyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-5-yl] 2,3-dimethyloxirane-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 | 97.15% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.63% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.52% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.12% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.10% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.35% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.51% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.46% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.69% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.04% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.41% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.62% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.34% | 93.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.34% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.24% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.57% | 85.30% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.35% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.97% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.44% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.46% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.28% | 100.00% |
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.
| Calostephane divaricata |
| PubChem | 162916269 |
| LOTUS | LTS0213684 |
| wikiData | Q105283387 |