(3,4a,5-Trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate
| Internal ID | 4194fc23-2974-471c-906e-181fefdaedf9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C2=C(C(=O)C3C1(C(CCC3)C)C)OC=C2C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C2=C(C(=O)C3C1(C(CCC3)C)C)OC=C2C |
| InChI | InChI=1S/C20H28O4/c1-6-11(2)19(22)24-18-15-12(3)10-23-17(15)16(21)14-9-7-8-13(4)20(14,18)5/h10-11,13-14,18H,6-9H2,1-5H3 |
| InChI Key | CMCOPWASESUDRF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 56.50 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of (3,4a,5-Trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/34a5-trimethyl-9-oxo-456788a-hexahydrobenzof1benzofuran-4-yl-2-methylbutanoate.jpg "2D Structure of (3,4a,5-Trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.02% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.91% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.45% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.69% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.08% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.11% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.16% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.16% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.34% | 92.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.98% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.07% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.74% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.71% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.71% | 92.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.37% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.91% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.57% | 93.56% |
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.
| Jacobaea auricula |
| Roldana aschenborniana |
| PubChem | 14287046 |
| LOTUS | LTS0225847 |
| wikiData | Q104964327 |