plakinidine E
| Internal ID | 9fa76aac-3a00-41bf-b336-00bbe362fcc0 |
| Taxonomy | Organoheterocyclic compounds > Phenanthrolines |
| IUPAC Name | 3,10,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),9,11,13,15,17-heptaene-6,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H11N3O2/c21-11-5-6-18-14-13(11)17(22)16-12-9(7-19-16)8-3-1-2-4-10(8)20-15(12)14/h1-4,7,18,20H,5-6H2 |
| InChI Key | AXBGLKDGVMFDQM-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H11N3O2 |
| Molecular Weight | 289.29 g/mol |
| Exact Mass | 289.085126602 g/mol |
| Topological Polar Surface Area (TPSA) | 74.90 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL385861 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7629 | 76.29% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5063 | 50.63% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.9330 | 93.30% |
| OATP1B3 inhibitior | + | 0.9521 | 95.21% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6149 | 61.49% |
| BSEP inhibitior | + | 0.7712 | 77.12% |
| P-glycoprotein inhibitior | - | 0.8041 | 80.41% |
| P-glycoprotein substrate | - | 0.7642 | 76.42% |
| CYP3A4 substrate | + | 0.5541 | 55.41% |
| CYP2C9 substrate | + | 0.6173 | 61.73% |
| CYP2D6 substrate | - | 0.7699 | 76.99% |
| CYP3A4 inhibition | - | 0.8193 | 81.93% |
| CYP2C9 inhibition | - | 0.7561 | 75.61% |
| CYP2C19 inhibition | - | 0.7888 | 78.88% |
| CYP2D6 inhibition | - | 0.7041 | 70.41% |
| CYP1A2 inhibition | + | 0.7939 | 79.39% |
| CYP2C8 inhibition | - | 0.6101 | 61.01% |
| CYP inhibitory promiscuity | - | 0.6914 | 69.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6394 | 63.94% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9795 | 97.95% |
| Skin irritation | - | 0.8132 | 81.32% |
| Skin corrosion | - | 0.9432 | 94.32% |
| Ames mutagenesis | + | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5139 | 51.39% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6907 | 69.07% |
| skin sensitisation | - | 0.8763 | 87.63% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6979 | 69.79% |
| Acute Oral Toxicity (c) | III | 0.5578 | 55.78% |
| Estrogen receptor binding | + | 0.8138 | 81.38% |
| Androgen receptor binding | + | 0.7126 | 71.26% |
| Thyroid receptor binding | + | 0.5757 | 57.57% |
| Glucocorticoid receptor binding | + | 0.8153 | 81.53% |
| Aromatase binding | + | 0.7944 | 79.44% |
| PPAR gamma | + | 0.8865 | 88.65% |
| Honey bee toxicity | - | 0.8059 | 80.59% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.9186 | 91.86% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.69% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.27% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.58% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.33% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.14% | 93.99% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.15% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.78% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.58% | 98.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.21% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.79% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.71% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.12% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.29% | 98.95% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 89.28% | 92.67% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.92% | 92.98% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 88.21% | 81.14% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.79% | 96.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.76% | 85.14% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.68% | 97.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 84.62% | 96.47% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.35% | 92.97% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.32% | 94.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.61% | 94.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.33% | 96.39% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.12% | 95.56% |
| CHEMBL2094121 | P14867 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 82.87% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.43% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.14% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.90% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.88% | 85.30% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.35% | 89.44% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.13% | 93.81% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 80.04% | 85.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135513248 |
| LOTUS | LTS0136948 |
| wikiData | Q104920410 |