(3,7-Dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbut-2-enoate
| Internal ID | 5cb569e9-b7dc-455a-a647-4389defd532f |
| Taxonomy | Alkaloids and derivatives > Tropane alkaloids |
| IUPAC Name | (3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-12-10-6-8(15)5-9(11(12)16)14(10)3/h4,8-12,15-16H,5-6H2,1-3H3 |
| InChI Key | QYQKPLMVSBIKQI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H21NO4 |
| Molecular Weight | 255.31 g/mol |
| Exact Mass | 255.14705815 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of (3,7-Dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/37-dihydroxy-8-methyl-8-azabicyclo321octan-6-yl-2-methylbut-2-enoate.jpg "2D Structure of (3,7-Dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 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 | 97.30% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.48% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.50% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.81% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.27% | 97.25% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.87% | 97.47% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.99% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.59% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.98% | 90.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.12% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.01% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.86% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.09% | 95.89% |
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.
| Brugmansia suaveolens |
| Datura innoxia |
| PubChem | 73834266 |
| LOTUS | LTS0084240 |
| wikiData | Q105230341 |