(1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
| Internal ID | db3fd511-9ac8-4ab8-8814-5abb1f8aa2a5 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate |
| SMILES (Canonical) | CC1C2=C(CC([NH2+]1)C(=O)[O-])C3=CC=CC=C3N2 |
| SMILES (Isomeric) | C[C@H]1C2=C(C[C@@H]([NH2+]1)C(=O)[O-])C3=CC=CC=C3N2 |
| InChI | InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17)/t7-,11+/m0/s1 |
| InChI Key | ZUPHXNBLQCSEIA-WRWORJQWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H14N2O2 |
| Molecular Weight | 230.26 g/mol |
| Exact Mass | 230.105527694 g/mol |
| Topological Polar Surface Area (TPSA) | 72.50 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1s3r-1-methyl-2349-tetrahydro-1h-pyrido34-bindol-2-ium-3-carboxylate.jpg "2D Structure of (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.34% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.88% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.58% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.14% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.87% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.42% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.24% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.37% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.61% | 94.80% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.88% | 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.
| Oxalis pes-caprae |
| PubChem | 6920041 |
| LOTUS | LTS0196096 |
| wikiData | Q105384023 |