Eudistalbin A
| Internal ID | f40c31b9-c472-4315-b0b1-8ce2d76db3cd |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutan-1-amine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18BrN3/c1-9(2)7-13(18)16-15-12(5-6-19-16)11-4-3-10(17)8-14(11)20-15/h3-6,8-9,13,20H,7,18H2,1-2H3 |
| InChI Key | PWUUECLZOMPMHQ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H18BrN3 |
| Molecular Weight | 332.24 g/mol |
| Exact Mass | 331.06841 g/mol |
| Topological Polar Surface Area (TPSA) | 54.70 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.52 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 142755-07-5 |
| 1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutan-1-amine |
| CHEMBL490167 |
| SCHEMBL16072011 |
| DTXSID40931627 |
| 9H-Pyrido(3,4-b)indole-1-methanamine, 7-bromo-alpha-(2-methylpropyl)-, (-)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.7167 | 71.67% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.6391 | 63.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9407 | 94.07% |
| OATP1B3 inhibitior | + | 0.9455 | 94.55% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6646 | 66.46% |
| P-glycoprotein inhibitior | - | 0.7639 | 76.39% |
| P-glycoprotein substrate | + | 0.5525 | 55.25% |
| CYP3A4 substrate | - | 0.5336 | 53.36% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | + | 0.4509 | 45.09% |
| CYP3A4 inhibition | + | 0.7052 | 70.52% |
| CYP2C9 inhibition | - | 0.6221 | 62.21% |
| CYP2C19 inhibition | - | 0.6351 | 63.51% |
| CYP2D6 inhibition | - | 0.6856 | 68.56% |
| CYP1A2 inhibition | + | 0.7754 | 77.54% |
| CYP2C8 inhibition | + | 0.5248 | 52.48% |
| CYP inhibitory promiscuity | + | 0.7374 | 73.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8018 | 80.18% |
| Carcinogenicity (trinary) | Non-required | 0.5453 | 54.53% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9923 | 99.23% |
| Skin irritation | - | 0.7489 | 74.89% |
| Skin corrosion | - | 0.8869 | 88.69% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7721 | 77.21% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.7604 | 76.04% |
| skin sensitisation | - | 0.8192 | 81.92% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.9223 | 92.23% |
| Acute Oral Toxicity (c) | III | 0.4815 | 48.15% |
| Estrogen receptor binding | + | 0.8039 | 80.39% |
| Androgen receptor binding | + | 0.7959 | 79.59% |
| Thyroid receptor binding | + | 0.7927 | 79.27% |
| Glucocorticoid receptor binding | + | 0.7346 | 73.46% |
| Aromatase binding | + | 0.8971 | 89.71% |
| PPAR gamma | + | 0.6516 | 65.16% |
| Honey bee toxicity | - | 0.9387 | 93.87% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8210 | 82.10% |
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 | 97.76% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.72% | 91.49% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 97.70% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.37% | 94.45% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 95.03% | 97.23% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 94.80% | 93.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.68% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.41% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.87% | 85.30% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.74% | 89.62% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 89.75% | 89.92% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.82% | 98.59% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.43% | 90.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.06% | 97.00% |
| CHEMBL240 | Q12809 | HERG | 87.10% | 89.76% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.51% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.60% | 94.73% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 84.98% | 96.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.83% | 95.56% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 84.71% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.66% | 89.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.10% | 93.10% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.89% | 90.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.05% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.68% | 93.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.01% | 96.67% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.74% | 87.45% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.44% | 90.71% |
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 | 5487489 |
| LOTUS | LTS0204954 |
| wikiData | Q82907197 |