[(3S,6S)-3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 3-methylbutanoate
| Internal ID | c134d213-dc9e-411f-abdb-bf1bb859c27e |
| Taxonomy | Alkaloids and derivatives > Tropane alkaloids |
| IUPAC Name | [(3S,6S)-3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OC1CC2CC(CC1N2C)OC(=O)C(CO)C3=CC=CC=C3 |
| SMILES (Isomeric) | CC(C)CC(=O)O[C@H]1CC2C[C@@H](CC1N2C)OC(=O)C(CO)C3=CC=CC=C3 |
| InChI | InChI=1S/C22H31NO5/c1-14(2)9-21(25)28-20-11-16-10-17(12-19(20)23(16)3)27-22(26)18(13-24)15-7-5-4-6-8-15/h4-8,14,16-20,24H,9-13H2,1-3H3/t16?,17-,18?,19?,20-/m0/s1 |
| InChI Key | UOEYCNAEZZOSJM-BHZIUBDXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H31NO5 |
| Molecular Weight | 389.50 g/mol |
| Exact Mass | 389.22022309 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [(3S,6S)-3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/393777d0-83b4-11ee-b076-a776287faf77.jpg "2D Structure of [(3S,6S)-3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 3-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 | 99.01% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 98.54% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 97.42% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.05% | 98.95% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 96.56% | 94.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.07% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.04% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.56% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 86.83% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.53% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.42% | 96.47% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.32% | 94.97% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.26% | 91.11% |
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 | 162817078 |
| LOTUS | LTS0202938 |
| wikiData | Q105276308 |