[(3R)-6-hydroxy-8-methyl-7-(3-methylbutanoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
| Internal ID | d65fa1f6-16e6-4b1f-bba3-8ccc7ec32d9b |
| Taxonomy | Alkaloids and derivatives > Tropane alkaloids |
| IUPAC Name | [(3R)-6-hydroxy-8-methyl-7-(3-methylbutanoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC2C(C(C(C1)N2C)OC(=O)CC(C)C)O |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@@H]1CC2C(C(C(C1)N2C)OC(=O)CC(C)C)O |
| InChI | InChI=1S/C18H29NO5/c1-6-11(4)18(22)23-12-8-13-16(21)17(14(9-12)19(13)5)24-15(20)7-10(2)3/h6,10,12-14,16-17,21H,7-9H2,1-5H3/b11-6+/t12-,13?,14?,16?,17?/m1/s1 |
| InChI Key | NQACTVWQBJPZMD-QTGAIZFKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H29NO5 |
| Molecular Weight | 339.40 g/mol |
| Exact Mass | 339.20457303 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of [(3R)-6-hydroxy-8-methyl-7-(3-methylbutanoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/d074a110-85f6-11ee-80bb-13561589c185.jpg "2D Structure of [(3R)-6-hydroxy-8-methyl-7-(3-methylbutanoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate")
| 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 | 99.05% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.20% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.68% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.53% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.50% | 96.95% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.60% | 97.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.58% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.94% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.24% | 95.93% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 83.10% | 92.12% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.55% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.12% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.20% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.00% | 94.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.93% | 90.08% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.93% | 98.75% |
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.
| Datura stramonium |
| PubChem | 163028201 |
| LOTUS | LTS0202109 |
| wikiData | Q105183616 |