Plakortamine B
| Internal ID | 5b876dd5-506d-43ce-9ad0-dca5dd7cce09 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 7-bromo-1-ethenyl-9H-pyrido[3,4-b]indole |
| SMILES (Canonical) | C=CC1=NC=CC2=C1NC3=C2C=CC(=C3)Br |
| SMILES (Isomeric) | C=CC1=NC=CC2=C1NC3=C2C=CC(=C3)Br |
| InChI | InChI=1S/C13H9BrN2/c1-2-11-13-10(5-6-15-11)9-4-3-8(14)7-12(9)16-13/h2-7,16H,1H2 |
| InChI Key | NGUUMPOEQGEUOE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H9BrN2 |
| Molecular Weight | 273.13 g/mol |
| Exact Mass | 271.99491 g/mol |
| Topological Polar Surface Area (TPSA) | 28.70 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.12 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEMBL483823 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.5439 | 54.39% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4265 | 42.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9429 | 94.29% |
| OATP1B3 inhibitior | + | 0.9516 | 95.16% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5387 | 53.87% |
| P-glycoprotein inhibitior | - | 0.9318 | 93.18% |
| P-glycoprotein substrate | - | 0.8276 | 82.76% |
| CYP3A4 substrate | - | 0.5663 | 56.63% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.7630 | 76.30% |
| CYP3A4 inhibition | + | 0.7837 | 78.37% |
| CYP2C9 inhibition | + | 0.7623 | 76.23% |
| CYP2C19 inhibition | + | 0.6611 | 66.11% |
| CYP2D6 inhibition | - | 0.8442 | 84.42% |
| CYP1A2 inhibition | + | 0.8779 | 87.79% |
| CYP2C8 inhibition | + | 0.6211 | 62.11% |
| CYP inhibitory promiscuity | + | 0.8097 | 80.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8638 | 86.38% |
| Carcinogenicity (trinary) | Non-required | 0.6838 | 68.38% |
| Eye corrosion | - | 0.9270 | 92.70% |
| Eye irritation | + | 0.7441 | 74.41% |
| Skin irritation | - | 0.6905 | 69.05% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5142 | 51.42% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.7802 | 78.02% |
| skin sensitisation | - | 0.7194 | 71.94% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.6697 | 66.97% |
| Nephrotoxicity | - | 0.8746 | 87.46% |
| Acute Oral Toxicity (c) | III | 0.3921 | 39.21% |
| Estrogen receptor binding | + | 0.9498 | 94.98% |
| Androgen receptor binding | + | 0.7927 | 79.27% |
| Thyroid receptor binding | + | 0.8217 | 82.17% |
| Glucocorticoid receptor binding | + | 0.8970 | 89.70% |
| Aromatase binding | + | 0.9180 | 91.80% |
| PPAR gamma | + | 0.8991 | 89.91% |
| Honey bee toxicity | - | 0.8537 | 85.37% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9544 | 95.44% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.54% | 89.76% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.44% | 91.49% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 95.50% | 93.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.51% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.26% | 94.45% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 90.80% | 96.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.01% | 94.75% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 89.55% | 97.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.73% | 93.40% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.47% | 85.30% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.15% | 89.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.93% | 89.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.19% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.79% | 83.57% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.82% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.51% | 95.56% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 83.15% | 99.23% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.54% | 89.44% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.52% | 94.62% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.51% | 98.59% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.28% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.93% | 94.80% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 81.65% | 89.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.17% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.05% | 100.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.03% | 95.56% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.70% | 80.96% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.47% | 98.95% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.40% | 80.33% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 80.37% | 95.71% |
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 | 10084660 |
| LOTUS | LTS0002961 |
| wikiData | Q105179203 |