[(3aR,4R,5aS,9aR,9bS)-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] furan-3-carboxylate
| Internal ID | de94b3a9-de9c-43e2-9e8e-65052c7a70e5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3aR,4R,5aS,9aR,9bS)-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] furan-3-carboxylate |
| SMILES (Canonical) | CC12CCCC(=C)C1C3C(C(C2)OC(=O)C4=COC=C4)C(=C)C(=O)O3 |
| SMILES (Isomeric) | C[C@@]12CCCC(=C)[C@H]1[C@H]3[C@@H]([C@@H](C2)OC(=O)C4=COC=C4)C(=C)C(=O)O3 |
| InChI | InChI=1S/C20H22O5/c1-11-5-4-7-20(3)9-14(24-19(22)13-6-8-23-10-13)15-12(2)18(21)25-17(15)16(11)20/h6,8,10,14-17H,1-2,4-5,7,9H2,3H3/t14-,15-,16+,17-,20+/m1/s1 |
| InChI Key | VSABETNSPYFYTR-XDCWJTEKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O5 |
| Molecular Weight | 342.40 g/mol |
| Exact Mass | 342.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 65.70 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of [(3aR,4R,5aS,9aR,9bS)-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] furan-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/56300b80-8716-11ee-868f-359849ef288d.jpg "2D Structure of [(3aR,4R,5aS,9aR,9bS)-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] furan-3-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.74% | 90.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.32% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.27% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.54% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.25% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.35% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.57% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.60% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.36% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.73% | 91.07% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.45% | 83.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.42% | 94.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.99% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.16% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.52% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.28% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.03% | 83.82% |
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.
| Pegolettia senegalensis |
| PubChem | 163016357 |
| LOTUS | LTS0206644 |
| wikiData | Q105292088 |