8-Methyl-6-(propionyloxy)-8-azabicyclo[3.2.1]oct-3-yl (2E)-2-methyl-2-butenoate
| Internal ID | f9f49d83-46ba-45e2-bc8c-754c5c35a3e8 |
| Taxonomy | Alkaloids and derivatives > Tropane alkaloids |
| IUPAC Name | (8-methyl-6-propanoyloxy-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CCC(=O)OC1CC2CC(CC1N2C)OC(=O)C(=CC)C |
| SMILES (Isomeric) | CCC(=O)OC1CC2CC(CC1N2C)OC(=O)/C(=C/C)/C |
| InChI | InChI=1S/C16H25NO4/c1-5-10(3)16(19)20-12-7-11-8-14(21-15(18)6-2)13(9-12)17(11)4/h5,11-14H,6-9H2,1-4H3/b10-5+ |
| InChI Key | AUZMUMNBZCSKGT-BJMVGYQFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H25NO4 |
| Molecular Weight | 295.37 g/mol |
| Exact Mass | 295.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.60 |
| 8-Methyl-6-(propionyloxy)-8-azabicyclo[3.2.1]oct-3-yl (2E)-2-methyl-2-butenoate # |
| 2-Butenoic acid, 2-methyl-,8-methyl-6-(1-oxopropoxy)-8-azabicyclo[3.2.1]oct-3-yl ester, [1R-[1.alpha.,3.beta.(E),5.alpha.,6.alpha.]]- |
![2D Structure of 8-Methyl-6-(propionyloxy)-8-azabicyclo[3.2.1]oct-3-yl (2E)-2-methyl-2-butenoate](https://plantaedb.com/storage/docs/compounds/2023/11/8-methyl-6-propionyloxy-8-azabicyclo321oct-3-yl-2e-2-methyl-2-butenoate.jpg "2D Structure of 8-Methyl-6-(propionyloxy)-8-azabicyclo[3.2.1]oct-3-yl (2E)-2-methyl-2-butenoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.76% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 96.41% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.07% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.07% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.53% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.69% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.57% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.67% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.68% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.67% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.30% | 98.59% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.65% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.05% | 96.47% |
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.
| Datura stramonium |
| PubChem | 5368889 |
| LOTUS | LTS0187954 |
| wikiData | Q104919246 |