5-bromo-1-[(1S)-1-(methylamino)-2-[(R)-methylsulfinyl]ethyl]-9H-pyrido[3,4-b]indol-6-ol
| Internal ID | c59f7d5e-196f-4ec8-8b97-a2adbc362ffd |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 5-bromo-1-[(1S)-1-(methylamino)-2-[(R)-methylsulfinyl]ethyl]-9H-pyrido[3,4-b]indol-6-ol |
| SMILES (Canonical) | CNC(CS(=O)C)C1=NC=CC2=C1NC3=C2C(=C(C=C3)O)Br |
| SMILES (Isomeric) | CN[C@H](C[S@](=O)C)C1=NC=CC2=C1NC3=C2C(=C(C=C3)O)Br |
| InChI | InChI=1S/C15H16BrN3O2S/c1-17-10(7-22(2)21)15-14-8(5-6-18-15)12-9(19-14)3-4-11(20)13(12)16/h3-6,10,17,19-20H,7H2,1-2H3/t10-,22-/m1/s1 |
| InChI Key | DTUWGVFAFSMFHN-ZQJOYCHOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H16BrN3O2S |
| Molecular Weight | 382.30 g/mol |
| Exact Mass | 381.01466 g/mol |
| Topological Polar Surface Area (TPSA) | 97.20 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of 5-bromo-1-[(1S)-1-(methylamino)-2-[(R)-methylsulfinyl]ethyl]-9H-pyrido[3,4-b]indol-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/5-bromo-1-1s-1-methylamino-2-r-methylsulfinylethyl-9h-pyrido34-bindol-6-ol.jpg "2D Structure of 5-bromo-1-[(1S)-1-(methylamino)-2-[(R)-methylsulfinyl]ethyl]-9H-pyrido[3,4-b]indol-6-ol")
| 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 | 98.47% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.24% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.39% | 91.49% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 93.11% | 93.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.65% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.17% | 85.30% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.33% | 98.59% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.28% | 98.95% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.78% | 97.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.67% | 89.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.24% | 89.62% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.12% | 92.29% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.70% | 99.15% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.55% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.22% | 94.73% |
| CHEMBL3553 | P29597 | Tyrosine-protein kinase TYK2 | 86.46% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.33% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.52% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.19% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.50% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.84% | 99.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.67% | 92.88% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.12% | 93.99% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.01% | 96.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.56% | 99.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.50% | 93.10% |
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 | 163193029 |
| LOTUS | LTS0131891 |
| wikiData | Q105104473 |