methyl (2R)-2-[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-3-enoate
| Internal ID | 7355fa6b-c8e2-4e93-85cf-d414e46532be |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | methyl (2R)-2-[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-3-enoate |
| SMILES (Canonical) | COC(=O)C(C=C)C1CCN2CCC3=C(C2C1)NC4=CC=CC=C34 |
| SMILES (Isomeric) | COC(=O)[C@H](C=C)[C@H]1CCN2CCC3=C([C@H]2C1)NC4=CC=CC=C34 |
| InChI | InChI=1S/C20H24N2O2/c1-3-14(20(23)24-2)13-8-10-22-11-9-16-15-6-4-5-7-17(15)21-19(16)18(22)12-13/h3-7,13-14,18,21H,1,8-12H2,2H3/t13-,14+,18+/m0/s1 |
| InChI Key | OLUKEKJQKGDWGO-PMUMKWKESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H24N2O2 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.183778013 g/mol |
| Topological Polar Surface Area (TPSA) | 45.30 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of methyl (2R)-2-[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-3-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2r-2-2s12br-1234671212b-octahydroindolo23-aquinolizin-2-ylbut-3-enoate.jpg "2D Structure of methyl (2R)-2-[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-3-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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.73% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.69% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.14% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.40% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.92% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.49% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.17% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.46% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 87.26% | 97.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.43% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.22% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.03% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.41% | 93.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.46% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.68% | 89.00% |
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.
| Catharanthus roseus |
| PubChem | 163195360 |
| LOTUS | LTS0043338 |
| wikiData | Q105194135 |