Eudistomin U
| Internal ID | 9ad410df-a50e-4be7-a7c9-acb1311644bd |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H13N3/c1-3-7-16-13(6-1)15(11-21-16)18-19-14(9-10-20-18)12-5-2-4-8-17(12)22-19/h1-11,21-22H |
| InChI Key | OGIMCDMIYGVEHU-UHFFFAOYSA-N |
| Popularity | 22 references in papers |
| Molecular Formula | C19H13N3 |
| Molecular Weight | 283.30 g/mol |
| Exact Mass | 283.110947427 g/mol |
| Topological Polar Surface Area (TPSA) | 44.50 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.86 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 1-(1h-indol-3-yl)-9h-pyrido[3,4-b]indole |
| SCHEMBL3400592 |
| CHEMBL3309924 |
| InChI=1/C19H13N3/c1-3-7-16-13(6-1)15(11-21-16)18-19-14(9-10-20-18)12-5-2-4-8-17(12)22-19/h1-11,21-22 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.6462 | 64.62% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6367 | 63.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9431 | 94.31% |
| OATP1B3 inhibitior | + | 0.9532 | 95.32% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8699 | 86.99% |
| P-glycoprotein inhibitior | - | 0.7149 | 71.49% |
| P-glycoprotein substrate | - | 0.7998 | 79.98% |
| CYP3A4 substrate | + | 0.5281 | 52.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7841 | 78.41% |
| CYP3A4 inhibition | + | 0.5259 | 52.59% |
| CYP2C9 inhibition | - | 0.5823 | 58.23% |
| CYP2C19 inhibition | - | 0.7737 | 77.37% |
| CYP2D6 inhibition | - | 0.6268 | 62.68% |
| CYP1A2 inhibition | + | 0.9243 | 92.43% |
| CYP2C8 inhibition | + | 0.5200 | 52.00% |
| CYP inhibitory promiscuity | + | 0.8582 | 85.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7173 | 71.73% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | + | 0.8419 | 84.19% |
| Skin irritation | - | 0.5143 | 51.43% |
| Skin corrosion | - | 0.9415 | 94.15% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4130 | 41.30% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5824 | 58.24% |
| skin sensitisation | - | 0.9002 | 90.02% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7573 | 75.73% |
| Acute Oral Toxicity (c) | III | 0.5738 | 57.38% |
| Estrogen receptor binding | + | 0.9881 | 98.81% |
| Androgen receptor binding | + | 0.8607 | 86.07% |
| Thyroid receptor binding | + | 0.9088 | 90.88% |
| Glucocorticoid receptor binding | + | 0.9015 | 90.15% |
| Aromatase binding | + | 0.9689 | 96.89% |
| PPAR gamma | + | 0.9171 | 91.71% |
| Honey bee toxicity | - | 0.8840 | 88.40% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.4044 | 40.44% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.33% | 91.49% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 95.32% | 93.24% |
| CHEMBL240 | Q12809 | HERG | 94.87% | 89.76% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.57% | 94.62% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 93.23% | 92.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.69% | 98.59% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 91.30% | 81.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.96% | 88.56% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 90.92% | 96.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.09% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.49% | 91.11% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 88.38% | 96.39% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.10% | 97.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 87.37% | 80.96% |
| CHEMBL2094121 | P14867 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 87.20% | 95.50% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.00% | 92.98% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.84% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.59% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.58% | 96.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.18% | 96.09% |
| CHEMBL5543 | Q9Y463 | Dual specificity tyrosine-phosphorylation-regulated kinase 1B | 85.83% | 94.70% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 85.83% | 96.47% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.64% | 89.44% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 84.18% | 90.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.95% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.49% | 98.95% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.40% | 96.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.25% | 85.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.31% | 99.23% |
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 | 10334023 |
| LOTUS | LTS0190558 |
| wikiData | Q105191637 |