[(1S,3R,4S,5R,6R)-3-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] acetate
| Internal ID | e665595b-7c8e-4c6f-abee-7e3914cff8ba |
| Taxonomy | Alkaloids and derivatives > Tropane alkaloids |
| IUPAC Name | [(1S,3R,4S,5R,6R)-3-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2CC(C(C1N2C)C(C3=CC=CC=C3)O)O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@H]2C[C@H]([C@H]([C@H]1N2C)[C@H](C3=CC=CC=C3)O)O |
| InChI | InChI=1S/C17H23NO4/c1-10(19)22-14-9-12-8-13(20)15(16(14)18(12)2)17(21)11-6-4-3-5-7-11/h3-7,12-17,20-21H,8-9H2,1-2H3/t12-,13+,14+,15+,16-,17-/m0/s1 |
| InChI Key | QTPGJJLBUUBVKK-MDOLAMBHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H23NO4 |
| Molecular Weight | 305.40 g/mol |
| Exact Mass | 305.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,4S,5R,6R)-3-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a77dff50-85b7-11ee-a3b7-f9e96aeba804.jpg "2D Structure of [(1S,3R,4S,5R,6R)-3-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] acetate")
| 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 | 98.75% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.78% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.35% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.08% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 95.82% | 94.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.24% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.49% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.60% | 97.21% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.55% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.87% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.32% | 91.11% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.94% | 95.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.05% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.86% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.22% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.10% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.03% | 90.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.96% | 83.82% |
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 | 163012033 |
| LOTUS | LTS0098064 |
| wikiData | Q105227855 |