(3R)-3-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-(2-hydroxyethyl)-1H-indol-2-one
| Internal ID | 9e879927-fb12-49ec-83c4-2f5274063225 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (3R)-3-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-(2-hydroxyethyl)-1H-indol-2-one |
| SMILES (Canonical) | C=CC1CN2CCC1CC2C3(C4=CC=CC=C4NC3=O)CCO |
| SMILES (Isomeric) | C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@]3(C4=CC=CC=C4NC3=O)CCO |
| InChI | InChI=1S/C19H24N2O2/c1-2-13-12-21-9-7-14(13)11-17(21)19(8-10-22)15-5-3-4-6-16(15)20-18(19)23/h2-6,13-14,17,22H,1,7-12H2,(H,20,23)/t13-,14-,17-,19+/m0/s1 |
| InChI Key | MUTOOCDUQXGEEC-AGGDQXJMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24N2O2 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.183778013 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of (3R)-3-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-(2-hydroxyethyl)-1H-indol-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3r-3-2s4s5r-5-ethenyl-1-azabicyclo222octan-2-yl-3-2-hydroxyethyl-1h-indol-2-one.jpg "2D Structure of (3R)-3-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-(2-hydroxyethyl)-1H-indol-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 97.35% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.10% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.77% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.37% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.14% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.80% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.77% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.51% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.66% | 94.62% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.50% | 95.83% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.48% | 94.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.44% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.79% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.60% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.99% | 99.23% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.28% | 96.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.69% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.26% | 86.33% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.60% | 88.56% |
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.
| Ciliosemina pedunculata |
| PubChem | 21589774 |
| LOTUS | LTS0268195 |
| wikiData | Q105172707 |