1-O-[(1S,3R,5R,6S)-8-methyl-3-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] 4-O-[(1R,3S,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 | bab34da2-9e9e-4012-a07e-e8fce6178946 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | 1-O-[(1S,3R,5R,6S)-8-methyl-3-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] 4-O-[(1R,3S,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(C(C1)N2C)OC(=O)C(=CC(=O)OC3CC4CC(C(C3)N4C)OC(=O)C(=CC)C)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1C[C@H]2C[C@@H]([C@@H](C1)N2C)OC(=O)/C(=C/C(=O)O[C@H]3C[C@@H]4C[C@H]([C@H](C3)N4C)OC(=O)/C(=C\C)/C)/C |
| InChI | InChI=1S/C31H44N2O8/c1-8-17(3)29(35)39-23-12-21-14-27(25(16-23)33(21)7)41-31(37)19(5)10-28(34)38-22-11-20-13-26(24(15-22)32(20)6)40-30(36)18(4)9-2/h8-10,20-27H,11-16H2,1-7H3/b17-8-,18-9-,19-10+/t20-,21+,22+,23-,24+,25-,26-,27+/m1/s1 |
| InChI Key | FMKXPBXTSXPJJS-HYOGKRSNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H44N2O8 |
| Molecular Weight | 572.70 g/mol |
| Exact Mass | 572.30976637 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of 1-O-[(1S,3R,5R,6S)-8-methyl-3-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] 4-O-[(1R,3S,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/b1d05bc0-85a1-11ee-adc6-f121f282a214.jpg "2D Structure of 1-O-[(1S,3R,5R,6S)-8-methyl-3-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] 4-O-[(1R,3S,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 | 97.11% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.06% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.34% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.98% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.65% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.94% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.29% | 96.95% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 85.35% | 100.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.48% | 95.69% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.16% | 95.62% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.79% | 97.53% |
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 | 163104009 |
| LOTUS | LTS0246860 |
| wikiData | Q104997901 |