5-Bromo-9-methyl-9h-b-carbolin-6-ol
| Internal ID | 9821b8ce-b61d-45a3-966c-528c6d388e70 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | 5-bromo-9-methylpyrido[3,4-b]indol-6-ol |
| SMILES (Canonical) | CN1C2=C(C3=C1C=NC=C3)C(=C(C=C2)O)Br |
| SMILES (Isomeric) | CN1C2=C(C3=C1C=NC=C3)C(=C(C=C2)O)Br |
| InChI | InChI=1S/C12H9BrN2O/c1-15-8-2-3-10(16)12(13)11(8)7-4-5-14-6-9(7)15/h2-6,16H,1H3 |
| InChI Key | AJOOZSKQCMZNDI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H9BrN2O |
| Molecular Weight | 277.12 g/mol |
| Exact Mass | 275.98983 g/mol |
| Topological Polar Surface Area (TPSA) | 38.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.19 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 5-bromo-9-methyl-9h-b-carbolin-6-ol |
| 5-Bromo-9-methyl-9H-I(2)-carbolin-6-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.8097 | 80.97% |
| Blood Brain Barrier | + | 0.7317 | 73.17% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5500 | 55.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9630 | 96.30% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8761 | 87.61% |
| P-glycoprotein inhibitior | - | 0.9621 | 96.21% |
| P-glycoprotein substrate | - | 0.8516 | 85.16% |
| CYP3A4 substrate | - | 0.6185 | 61.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8272 | 82.72% |
| CYP3A4 inhibition | + | 0.5335 | 53.35% |
| CYP2C9 inhibition | - | 0.5275 | 52.75% |
| CYP2C19 inhibition | + | 0.5727 | 57.27% |
| CYP2D6 inhibition | + | 0.5384 | 53.84% |
| CYP1A2 inhibition | + | 0.8911 | 89.11% |
| CYP2C8 inhibition | + | 0.6205 | 62.05% |
| CYP inhibitory promiscuity | + | 0.8587 | 85.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8606 | 86.06% |
| Carcinogenicity (trinary) | Non-required | 0.4311 | 43.11% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | + | 0.7302 | 73.02% |
| Skin irritation | - | 0.7372 | 73.72% |
| Skin corrosion | - | 0.9325 | 93.25% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6575 | 65.75% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.8500 | 85.00% |
| skin sensitisation | - | 0.8712 | 87.12% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7828 | 78.28% |
| Acute Oral Toxicity (c) | III | 0.4175 | 41.75% |
| Estrogen receptor binding | + | 0.8324 | 83.24% |
| Androgen receptor binding | + | 0.6237 | 62.37% |
| Thyroid receptor binding | + | 0.7621 | 76.21% |
| Glucocorticoid receptor binding | + | 0.9329 | 93.29% |
| Aromatase binding | + | 0.5837 | 58.37% |
| PPAR gamma | - | 0.5615 | 56.15% |
| Honey bee toxicity | - | 0.9514 | 95.14% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6841 | 68.41% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.32% | 91.49% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 93.26% | 93.65% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 92.16% | 93.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.89% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.10% | 93.10% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.82% | 99.15% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.99% | 85.30% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.34% | 89.62% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 85.18% | 91.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.62% | 91.11% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.21% | 100.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 84.07% | 91.79% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 84.04% | 95.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.92% | 94.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.68% | 91.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.86% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.22% | 97.36% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 81.87% | 89.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.54% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.26% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.53% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21635118 |
| LOTUS | LTS0188122 |
| wikiData | Q105095734 |