7-bromo-9H-pyrido[3,4-b]indol-6-ol
| Internal ID | 723a7f84-188a-497b-b158-b0dd8c2c5d77 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | 7-bromo-9H-pyrido[3,4-b]indol-6-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H7BrN2O/c12-8-4-9-7(3-11(8)15)6-1-2-13-5-10(6)14-9/h1-5,14-15H |
| InChI Key | OJNAGUJVZYRAKW-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C11H7BrN2O |
| Molecular Weight | 263.09 g/mol |
| Exact Mass | 261.97418 g/mol |
| Topological Polar Surface Area (TPSA) | 48.90 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.18 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 88704-38-5 |
| 9H-Pyrido(3,4-b)indol-6-ol, 7-bromo- |
| 7-Bromo-9H-pyrido(3,4-b)indol-6-ol |
| Eudistomin J |
| DTXSID30237266 |
| NSC722495 |
| NSC-722495 |
![2D Structure of 7-bromo-9H-pyrido[3,4-b]indol-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/7-bromo-9h-pyrido34-bindol-6-ol.jpg "2D Structure of 7-bromo-9H-pyrido[3,4-b]indol-6-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6678 | 66.78% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5933 | 59.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9253 | 92.53% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8514 | 85.14% |
| P-glycoprotein inhibitior | - | 0.9638 | 96.38% |
| P-glycoprotein substrate | - | 0.8991 | 89.91% |
| CYP3A4 substrate | - | 0.6575 | 65.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7305 | 73.05% |
| CYP3A4 inhibition | + | 0.6161 | 61.61% |
| CYP2C9 inhibition | + | 0.6453 | 64.53% |
| CYP2C19 inhibition | + | 0.6169 | 61.69% |
| CYP2D6 inhibition | + | 0.7200 | 72.00% |
| CYP1A2 inhibition | + | 0.9556 | 95.56% |
| CYP2C8 inhibition | + | 0.7251 | 72.51% |
| CYP inhibitory promiscuity | + | 0.8424 | 84.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8419 | 84.19% |
| Carcinogenicity (trinary) | Non-required | 0.6035 | 60.35% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | + | 0.8847 | 88.47% |
| Skin irritation | - | 0.7584 | 75.84% |
| Skin corrosion | - | 0.9591 | 95.91% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7944 | 79.44% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.7427 | 74.27% |
| skin sensitisation | - | 0.8518 | 85.18% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5822 | 58.22% |
| Nephrotoxicity | - | 0.8782 | 87.82% |
| Acute Oral Toxicity (c) | II | 0.3153 | 31.53% |
| Estrogen receptor binding | + | 0.8899 | 88.99% |
| Androgen receptor binding | + | 0.6774 | 67.74% |
| Thyroid receptor binding | + | 0.7550 | 75.50% |
| Glucocorticoid receptor binding | + | 0.9431 | 94.31% |
| Aromatase binding | + | 0.8741 | 87.41% |
| PPAR gamma | + | 0.8205 | 82.05% |
| Honey bee toxicity | - | 0.9366 | 93.66% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7645 | 76.45% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.89% | 94.45% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 98.27% | 93.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.31% | 91.11% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 95.93% | 91.73% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 95.51% | 85.30% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.07% | 91.49% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.17% | 94.62% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.71% | 98.59% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.90% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.57% | 93.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.58% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.47% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.45% | 94.00% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 85.32% | 99.23% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.54% | 97.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.16% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.73% | 90.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.68% | 97.36% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.27% | 95.56% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.74% | 80.96% |
| CHEMBL5543 | Q9Y463 | Dual specificity tyrosine-phosphorylation-regulated kinase 1B | 80.31% | 94.70% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 181954 |
| LOTUS | LTS0094167 |
| wikiData | Q83119384 |