methyl (2S,12bS)-2-(5-oxo-2H-furan-4-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
| Internal ID | ed694e8f-3a89-4873-ad51-d8a02a5560f1 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | methyl (2S,12bS)-2-(5-oxo-2H-furan-4-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate |
| SMILES (Canonical) | COC(=O)C1=CN2CCC3=C(C2CC1C4=CCOC4=O)NC5=CC=CC=C35 |
| SMILES (Isomeric) | COC(=O)C1=CN2CCC3=C([C@@H]2C[C@H]1C4=CCOC4=O)NC5=CC=CC=C35 |
| InChI | InChI=1S/C21H20N2O4/c1-26-20(24)16-11-23-8-6-13-12-4-2-3-5-17(12)22-19(13)18(23)10-15(16)14-7-9-27-21(14)25/h2-5,7,11,15,18,22H,6,8-10H2,1H3/t15-,18-/m0/s1 |
| InChI Key | MHRCICBXWGKYFB-YJBOKZPZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20N2O4 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.14230712 g/mol |
| Topological Polar Surface Area (TPSA) | 71.60 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of methyl (2S,12bS)-2-(5-oxo-2H-furan-4-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/171fe6c0-858e-11ee-b764-65a17adac198.jpg "2D Structure of methyl (2S,12bS)-2-(5-oxo-2H-furan-4-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate")
| 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 | 98.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.88% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.32% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.16% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.60% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.00% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.78% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.20% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.20% | 90.00% |
| CHEMBL240 | Q12809 | HERG | 88.21% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.09% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 87.03% | 97.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.26% | 98.59% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.88% | 92.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.95% | 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.
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| There are no matching plants. |
| PubChem | 163194074 |
| LOTUS | LTS0020095 |
| wikiData | Q105164012 |