(3,7-Dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate
| Internal ID | cfdaf735-25cc-46f3-bf36-ebf3f40fb644 |
| Taxonomy | Alkaloids and derivatives > Tropane alkaloids |
| IUPAC Name | (3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C2CC(CC(C1O)N2C)O |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C2CC(CC(C1O)N2C)O |
| InChI | InChI=1S/C13H23NO4/c1-4-7(2)13(17)18-12-10-6-8(15)5-9(11(12)16)14(10)3/h7-12,15-16H,4-6H2,1-3H3 |
| InChI Key | DSOAOEFDXTZFDT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H23NO4 |
| Molecular Weight | 257.33 g/mol |
| Exact Mass | 257.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (3,7-Dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/37-dihydroxy-8-methyl-8-azabicyclo321octan-6-yl-2-methylbutanoate.jpg "2D Structure of (3,7-Dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate")
| 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 | 98.90% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.06% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.46% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.76% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.61% | 97.21% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.60% | 96.77% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.48% | 96.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.41% | 83.82% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.40% | 97.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.39% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.28% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.94% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.93% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.41% | 98.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.09% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.51% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.39% | 94.45% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.30% | 82.50% |
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 | 123987526 |
| LOTUS | LTS0258868 |
| wikiData | Q104987921 |