butyl 1-(1,2-dihydroxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
| Internal ID | 36356081-9bae-4250-bf42-53691b589490 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | butyl 1-(1,2-dihydroxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate |
| SMILES (Canonical) | CCCCOC(=O)C1=NC(=C2C(=C1)C3=CC=CC=C3N2)C(CO)O |
| SMILES (Isomeric) | CCCCOC(=O)C1=NC(=C2C(=C1)C3=CC=CC=C3N2)C(CO)O |
| InChI | InChI=1S/C18H20N2O4/c1-2-3-8-24-18(23)14-9-12-11-6-4-5-7-13(11)19-16(12)17(20-14)15(22)10-21/h4-7,9,15,19,21-22H,2-3,8,10H2,1H3 |
| InChI Key | LSUSTOFGGHZNSS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H20N2O4 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.14230712 g/mol |
| Topological Polar Surface Area (TPSA) | 95.40 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of butyl 1-(1,2-dihydroxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/butyl-1-12-dihydroxyethyl-9h-pyrido34-bindole-3-carboxylate.jpg "2D Structure of butyl 1-(1,2-dihydroxyethyl)-9H-pyrido[3,4-b]indole-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 | 97.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.24% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.92% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 95.09% | 87.45% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 93.45% | 97.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.43% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.18% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.98% | 98.59% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.75% | 94.62% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.21% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.07% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.69% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.08% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.93% | 91.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.50% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.65% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.92% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.22% | 96.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.71% | 93.65% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 80.49% | 89.92% |
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.
| Stellaria dichotoma |
| PubChem | 21585570 |
| LOTUS | LTS0242818 |
| wikiData | Q105156771 |