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] (E)-2-methylbut-2-enedioate
| Internal ID | 6c3f0d20-a0a3-4cbd-9975-eb9076702b13 |
| 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] (E)-2-methylbut-2-enedioate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC2CC(CC1N2C)OC(=O)C=C(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)/C=C(\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/h6-7,16-23,29H,8-13H2,1-5H3/b14-6-,15-7+/t16-,17+,18-,19+,20+,21-,22-,23+/m0/s1 |
| InChI Key | IWXPYZSPSNEUBJ-VPDHJAKKSA-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] (E)-2-methylbut-2-enedioate](https://plantaedb.com/storage/docs/compounds/2023/11/afea4010-862e-11ee-8f49-131b2723bed8.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] (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 | 96.20% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.44% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.05% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.82% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.75% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.38% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.18% | 97.25% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.73% | 95.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.87% | 95.89% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 81.87% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.57% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.88% | 91.07% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.79% | 97.53% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.43% | 95.62% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.15% | 91.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.00% | 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.
| Schizanthus grahamii |
| PubChem | 162923198 |
| LOTUS | LTS0194866 |
| wikiData | Q105121956 |