1-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-O-[8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enedioate
| Internal ID | 38c3e58a-2c60-42b1-a8dc-44c1373b6b73 |
| Taxonomy | Alkaloids and derivatives > Tropane alkaloids |
| IUPAC Name | 1-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-O-[8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enedioate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC2CC(CC1N2C)OC(=O)C=C(C)C(=O)OC3CC4CCC(C3)N4C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)OC1CC2CC(CC1N2C)OC(=O)/C=C(\C)/C(=O)OC3CC4CCC(C3)N4C |
| InChI | InChI=1S/C26H38N2O6/c1-6-15(2)25(30)34-23-13-19-12-21(14-22(23)28(19)5)32-24(29)9-16(3)26(31)33-20-10-17-7-8-18(11-20)27(17)4/h6,9,17-23H,7-8,10-14H2,1-5H3/b15-6+,16-9+ |
| InChI Key | CNZQGLUNWSBMAN-OQZDINAVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38N2O6 |
| Molecular Weight | 474.60 g/mol |
| Exact Mass | 474.27298694 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of 1-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-O-[8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enedioate](https://plantaedb.com/storage/docs/compounds/2023/11/270974a0-813e-11ee-8aba-05f27f4e3712.jpg "2D Structure of 1-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-O-[8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enedioate")
| 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 | 96.96% | 96.09% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 91.90% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.47% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.02% | 91.19% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 89.08% | 97.53% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.98% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.80% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.07% | 98.95% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 87.31% | 95.69% |
| CHEMBL238 | Q01959 | Dopamine transporter | 87.15% | 95.88% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.69% | 95.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.48% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.57% | 96.95% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.01% | 97.47% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.60% | 98.46% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.53% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.13% | 99.17% |
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.
| Schizanthus grahamii |
| PubChem | 13874113 |
| LOTUS | LTS0269429 |
| wikiData | Q104966547 |