[(4S,4aR,5S,8S,8aS)-4-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-8-yl] (E)-2-methylbut-2-enoate
| Internal ID | a8636e89-3950-4a6f-9f3a-33cae49ef519 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(4S,4aR,5S,8S,8aS)-4-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-8-yl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CCC(C2(C1C(=O)C3=C(C2O)C(=CO3)C)C)C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@H]1CC[C@@H]([C@@]2([C@@H]1C(=O)C3=C([C@H]2O)C(=CO3)C)C)C |
| InChI | InChI=1S/C20H26O5/c1-6-10(2)19(23)25-13-8-7-12(4)20(5)15(13)16(21)17-14(18(20)22)11(3)9-24-17/h6,9,12-13,15,18,22H,7-8H2,1-5H3/b10-6+/t12-,13-,15-,18+,20+/m0/s1 |
| InChI Key | JSAITVSNDUGDOQ-QBSSENITSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 76.70 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of [(4S,4aR,5S,8S,8aS)-4-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-8-yl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/67c9e060-861b-11ee-8e1b-693dea68ef40.jpg "2D Structure of [(4S,4aR,5S,8S,8aS)-4-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-8-yl] (E)-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 | 97.90% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.95% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.17% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.92% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.38% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.73% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.01% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.31% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.47% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.76% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.01% | 91.07% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.89% | 90.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.79% | 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.
| Senecio asperulus |
| PubChem | 15627970 |
| LOTUS | LTS0196731 |
| wikiData | Q105134223 |