[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(3-acetyloxyphenyl)-3-hydroxypropanoate
| Internal ID | b7687d47-a29b-4b64-a6ee-9968c29fffdf |
| Taxonomy | Benzenoids > Phenol esters |
| IUPAC Name | [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(3-acetyloxyphenyl)-3-hydroxypropanoate |
| SMILES (Canonical) | CC(=O)OC1=CC=CC(=C1)C(CO)C(=O)OC2CC3CCC(C2)N3C |
| SMILES (Isomeric) | CC(=O)OC1=CC=CC(=C1)C(CO)C(=O)OC2C[C@H]3CC[C@@H](C2)N3C |
| InChI | InChI=1S/C19H25NO5/c1-12(22)24-16-5-3-4-13(8-16)18(11-21)19(23)25-17-9-14-6-7-15(10-17)20(14)2/h3-5,8,14-15,17-18,21H,6-7,9-11H2,1-2H3/t14-,15+,17?,18? |
| InChI Key | RDQPRLZZNITGBO-BXXOZEPKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H25NO5 |
| Molecular Weight | 347.40 g/mol |
| Exact Mass | 347.17327290 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(3-acetyloxyphenyl)-3-hydroxypropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/1r5s-8-methyl-8-azabicyclo321octan-3-yl-2-3-acetyloxyphenyl-3-hydroxypropanoate.jpg "2D Structure of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(3-acetyloxyphenyl)-3-hydroxypropanoate")
| 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 | 99.15% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.80% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.47% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.33% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.14% | 97.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.06% | 94.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.76% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.59% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.02% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.75% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.71% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.94% | 94.45% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.88% | 99.18% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.52% | 97.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.71% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.16% | 99.17% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 83.26% | 91.65% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.22% | 92.62% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 81.57% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.12% | 94.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.02% | 82.69% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.90% | 89.62% |
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 |
| Sarcomelicope megistophylla |
| PubChem | 163185657 |
| LOTUS | LTS0043427 |
| wikiData | Q105189449 |