2-Butenoic acid, 2-methyl-, 8-methyl-6-(2-methyl-1-oxobutoxy)-8-azabicyclo[3.2.1]oct-3-yl ester
| Internal ID | 0d1b5cbb-f8cc-45ba-bec7-1725af34878e |
| Taxonomy | Alkaloids and derivatives > Tropane alkaloids |
| IUPAC Name | [8-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CC2CC(CC1N2C)OC(=O)C(=CC)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1CC2CC(CC1N2C)OC(=O)/C(=C/C)/C |
| InChI | InChI=1S/C18H29NO4/c1-6-11(3)17(20)22-14-8-13-9-16(15(10-14)19(13)5)23-18(21)12(4)7-2/h6,12-16H,7-10H2,1-5H3/b11-6+ |
| InChI Key | LWJJYAYQOTXATC-IZZDOVSWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H29NO4 |
| Molecular Weight | 323.40 g/mol |
| Exact Mass | 323.20965841 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.50 |
| 6-(.alpha.-Methylbutyryloxy)-3-tigloyloxytropane |
| 2-Butenoic acid, 2-methyl-, 8-methyl-6-(2-methyl-1-oxobutoxy)-8-azabicyclo[3.2.1]oct-3-yl ester |
![2D Structure of 2-Butenoic acid, 2-methyl-, 8-methyl-6-(2-methyl-1-oxobutoxy)-8-azabicyclo[3.2.1]oct-3-yl ester](https://plantaedb.com/storage/docs/compounds/2023/11/2-butenoic-acid-2-methyl-8-methyl-6-2-methyl-1-oxobutoxy-8-azabicyclo321oct-3-yl-ester.jpg "2D Structure of 2-Butenoic acid, 2-methyl-, 8-methyl-6-(2-methyl-1-oxobutoxy)-8-azabicyclo[3.2.1]oct-3-yl ester")
| 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 | 98.85% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.28% | 97.25% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.05% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.97% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.15% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.06% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.31% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.49% | 91.19% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.77% | 95.69% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 83.77% | 89.92% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.42% | 97.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.32% | 95.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.38% | 89.50% |
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 | 91700476 |
| LOTUS | LTS0180585 |
| wikiData | Q105158347 |