2-Methyl-4-[[8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-oxobut-2-enoic acid
| Internal ID | 3e9eaddd-ed3b-45de-8aff-1e097ba3f632 |
| Taxonomy | Alkaloids and derivatives > Tropane alkaloids |
| IUPAC Name | 2-methyl-4-[[8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-oxobut-2-enoic acid |
| SMILES (Canonical) | CC(=CC(=O)OC1CC2CC(CC1N2C)OC(=O)C=C(C)C(=O)O)C |
| SMILES (Isomeric) | CC(=CC(=O)OC1CC2CC(CC1N2C)OC(=O)C=C(C)C(=O)O)C |
| InChI | InChI=1S/C18H25NO6/c1-10(2)5-16(20)25-15-8-12-7-13(9-14(15)19(12)4)24-17(21)6-11(3)18(22)23/h5-6,12-15H,7-9H2,1-4H3,(H,22,23) |
| InChI Key | QCZLCEYUYJLMKU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H25NO6 |
| Molecular Weight | 351.40 g/mol |
| Exact Mass | 351.16818752 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of 2-Methyl-4-[[8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-oxobut-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d45f4380-8322-11ee-9272-a3edf845e98b.jpg "2D Structure of 2-Methyl-4-[[8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-oxobut-2-enoic acid")
| 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 | 97.44% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.94% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.91% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.86% | 91.49% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.34% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.32% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.71% | 97.21% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 85.68% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.39% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.16% | 96.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.51% | 96.47% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.19% | 95.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.27% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.68% | 95.56% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.38% | 95.69% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.34% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.18% | 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 tricolor |
| PubChem | 75597684 |
| LOTUS | LTS0127264 |
| wikiData | Q105218678 |