Brugine
| Internal ID | 62f5791b-a007-4d5d-a449-e2dae0cc9907 |
| Taxonomy | Alkaloids and derivatives > Tropane alkaloids |
| IUPAC Name | (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (3S)-dithiolane-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H19NO2S2/c1-13-8-2-3-9(13)7-10(6-8)15-12(14)11-4-5-16-17-11/h8-11H,2-7H2,1H3/t8?,9?,10?,11-/m0/s1 |
| InChI Key | BOJOZZSCQUTEBY-QUBJWBRDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H19NO2S2 |
| Molecular Weight | 273.40 g/mol |
| Exact Mass | 273.08572120 g/mol |
| Topological Polar Surface Area (TPSA) | 80.10 Ų |
| XlogP | 2.20 |
| 14912-30-2 |
| (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (3S)-dithiolane-3-carboxylate |
| DTXSID00332035 |
| (8-methyl-8-azabicyclo(3.2.1)octan-3-yl) (3S)-dithiolane-3-carboxylate |
| RefChem:121743 |
| DTXCID50283129 |
| C10849 |
| 8-Methyl-8-azabicyclo[3.2.1]octan-3-yl (3S)-1,2-dithiolane-3-carboxylate |
| AC1L9DTW |
| CHEBI:3194 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 | 97.06% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.93% | 91.19% |
| CHEMBL238 | Q01959 | Dopamine transporter | 90.83% | 95.88% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 89.97% | 100.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 89.22% | 97.53% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.08% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.51% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.12% | 96.95% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.49% | 97.47% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.00% | 97.21% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.95% | 94.97% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.22% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.45% | 93.67% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.11% | 95.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.82% | 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.
| There are no matching plants. |
| PubChem | 442998 |
| LOTUS | LTS0135461 |
| wikiData | Q27105983 |