[(4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8a-yl] 3-methylbutanoate
| Internal ID | f053829b-1f35-4e80-b2e4-cfbe842ba0fb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8a-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC1CCCC2(C1(CC3=C(C2=O)OC=C3C)C)OC(=O)CC(C)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@]2([C@@]1(CC3=C(C2=O)OC=C3C)C)OC(=O)CC(C)C |
| InChI | InChI=1S/C20H28O4/c1-12(2)9-16(21)24-20-8-6-7-14(4)19(20,5)10-15-13(3)11-23-17(15)18(20)22/h11-12,14H,6-10H2,1-5H3/t14-,19+,20-/m0/s1 |
| InChI Key | VQTCRCOTOAXTFE-KPOBHBOGSA-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 [(4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8a-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/51902180-83b1-11ee-a780-6b6b75291e61.jpg "2D Structure of [(4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8a-yl] 3-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.12% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.21% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.12% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.14% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.34% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.74% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.97% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.96% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.41% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.18% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.89% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.55% | 91.07% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.02% | 96.21% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.73% | 90.08% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.68% | 86.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.36% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.30% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.83% | 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 inaequidens |
| PubChem | 163036378 |
| LOTUS | LTS0171548 |
| wikiData | Q105291492 |