Eudistomin V
| Internal ID | 825a1918-58d7-406e-968f-25072d39c9f3 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 6,7-dibromo-1-(3,4-dihydro-2H-pyrrol-5-yl)-9H-pyrido[3,4-b]indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H11Br2N3/c16-10-6-9-8-3-5-19-15(12-2-1-4-18-12)14(8)20-13(9)7-11(10)17/h3,5-7,20H,1-2,4H2 |
| InChI Key | CEVXPWCTZXWSHH-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H11Br2N3 |
| Molecular Weight | 393.08 g/mol |
| Exact Mass | 392.92992 g/mol |
| Topological Polar Surface Area (TPSA) | 41.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.82 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 6,7-dibromo-1-(3,4-dihydro-2H-pyrrol-5-yl)-9H-pyrido[3,4-b]indole |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9889 | 98.89% |
| Caco-2 | + | 0.6409 | 64.09% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6629 | 66.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9509 | 95.09% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6104 | 61.04% |
| P-glycoprotein inhibitior | - | 0.8038 | 80.38% |
| P-glycoprotein substrate | - | 0.6148 | 61.48% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.5764 | 57.64% |
| CYP2D6 substrate | - | 0.8080 | 80.80% |
| CYP3A4 inhibition | + | 0.6272 | 62.72% |
| CYP2C9 inhibition | + | 0.5210 | 52.10% |
| CYP2C19 inhibition | - | 0.6273 | 62.73% |
| CYP2D6 inhibition | - | 0.8499 | 84.99% |
| CYP1A2 inhibition | + | 0.8697 | 86.97% |
| CYP2C8 inhibition | - | 0.7279 | 72.79% |
| CYP inhibitory promiscuity | + | 0.8155 | 81.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7651 | 76.51% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.8490 | 84.90% |
| Skin irritation | - | 0.7143 | 71.43% |
| Skin corrosion | - | 0.9171 | 91.71% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8008 | 80.08% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.8275 | 82.75% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9489 | 94.89% |
| Acute Oral Toxicity (c) | III | 0.4987 | 49.87% |
| Estrogen receptor binding | + | 0.8766 | 87.66% |
| Androgen receptor binding | + | 0.6155 | 61.55% |
| Thyroid receptor binding | + | 0.7136 | 71.36% |
| Glucocorticoid receptor binding | + | 0.8415 | 84.15% |
| Aromatase binding | + | 0.7725 | 77.25% |
| PPAR gamma | + | 0.9270 | 92.70% |
| Honey bee toxicity | - | 0.8853 | 88.53% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9319 | 93.19% |
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 | 97.13% | 91.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.40% | 93.99% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 94.16% | 97.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.53% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.32% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.09% | 98.59% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.21% | 94.00% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 87.83% | 93.24% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.59% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.29% | 89.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.27% | 96.67% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.85% | 97.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.76% | 92.94% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.97% | 85.30% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.95% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 84.42% | 89.76% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.80% | 93.10% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 83.66% | 95.71% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 82.25% | 95.12% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 82.01% | 96.47% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 81.92% | 81.14% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.91% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.94% | 89.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.54% | 90.08% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 80.41% | 93.53% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.29% | 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 | 10548583 |
| LOTUS | LTS0012012 |
| wikiData | Q104956131 |