1-O-[(1S,3S,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 4-O-[(1R,3R,5S,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] 2-methylidenebutanedioate
| Internal ID | 5f38f189-6e2d-464c-b168-34700ee596a6 |
| Taxonomy | Alkaloids and derivatives > Tropane alkaloids |
| IUPAC Name | 1-O-[(1S,3S,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 4-O-[(1R,3R,5S,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] 2-methylidenebutanedioate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC2CC(CC1N2C)OC(=O)CC(=C)C(=O)OC3CC4CC(CC3N4C)O |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1C[C@H]2C[C@H](C[C@@H]1N2C)OC(=O)CC(=C)C(=O)O[C@H]3C[C@@H]4C[C@@H](C[C@H]3N4C)O |
| InChI | InChI=1S/C26H38N2O7/c1-6-14(2)25(31)34-23-11-17-9-19(13-21(23)28(17)5)33-24(30)7-15(3)26(32)35-22-10-16-8-18(29)12-20(22)27(16)4/h6,16-23,29H,3,7-13H2,1-2,4-5H3/b14-6-/t16-,17+,18-,19+,20+,21-,22-,23+/m0/s1 |
| InChI Key | KOHKWULQOJFCAA-UUMHXYJISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38N2O7 |
| Molecular Weight | 490.60 g/mol |
| Exact Mass | 490.26790156 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of 1-O-[(1S,3S,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 4-O-[(1R,3R,5S,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] 2-methylidenebutanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/abdf8b50-84dd-11ee-bd63-1773095738f4.jpg "2D Structure of 1-O-[(1S,3S,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 4-O-[(1R,3R,5S,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] 2-methylidenebutanedioate")
| 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 |
|---|---|---|---|---|
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.92% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.78% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.63% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.40% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.99% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.43% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.58% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.72% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.52% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.41% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.71% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.26% | 90.17% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 83.15% | 97.34% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.88% | 91.24% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.87% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.01% | 95.89% |
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 | 162944104 |
| LOTUS | LTS0123895 |
| wikiData | Q105143826 |