Diazaquinomycin J
| Internal ID | 1e65a6f1-64e2-4856-8cad-3235d7555e3a |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinoline quinones |
| IUPAC Name | 6-methyl-4-(8-methylnonyl)-1,9-dihydropyrido[3,2-g]quinoline-2,5,8,10-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28N2O4/c1-13(2)9-7-5-4-6-8-10-15-12-17(27)25-21-19(15)22(28)18-14(3)11-16(26)24-20(18)23(21)29/h11-13H,4-10H2,1-3H3,(H,24,26)(H,25,27) |
| InChI Key | KFKOTHCXRDTJMM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H28N2O4 |
| Molecular Weight | 396.50 g/mol |
| Exact Mass | 396.20490738 g/mol |
| Topological Polar Surface Area (TPSA) | 92.30 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| DAQJ |
| 6-methyl-4-(8-methylnonyl)-1,9-dihydropyrido[3,2-g]quinoline-2,5,8,10-tetrone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9324 | 93.24% |
| Caco-2 | - | 0.6026 | 60.26% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7737 | 77.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9467 | 94.67% |
| OATP1B3 inhibitior | + | 0.9319 | 93.19% |
| MATE1 inhibitior | - | 0.6633 | 66.33% |
| OCT2 inhibitior | - | 0.7572 | 75.72% |
| BSEP inhibitior | + | 0.7853 | 78.53% |
| P-glycoprotein inhibitior | + | 0.5861 | 58.61% |
| P-glycoprotein substrate | - | 0.6325 | 63.25% |
| CYP3A4 substrate | + | 0.5328 | 53.28% |
| CYP2C9 substrate | - | 0.5603 | 56.03% |
| CYP2D6 substrate | - | 0.8748 | 87.48% |
| CYP3A4 inhibition | - | 0.8047 | 80.47% |
| CYP2C9 inhibition | - | 0.6239 | 62.39% |
| CYP2C19 inhibition | - | 0.5916 | 59.16% |
| CYP2D6 inhibition | - | 0.9187 | 91.87% |
| CYP1A2 inhibition | - | 0.6536 | 65.36% |
| CYP2C8 inhibition | - | 0.8390 | 83.90% |
| CYP inhibitory promiscuity | + | 0.5349 | 53.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6865 | 68.65% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9123 | 91.23% |
| Skin irritation | - | 0.8272 | 82.72% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.6637 | 66.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7656 | 76.56% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5783 | 57.83% |
| skin sensitisation | - | 0.8799 | 87.99% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5937 | 59.37% |
| Acute Oral Toxicity (c) | III | 0.6576 | 65.76% |
| Estrogen receptor binding | + | 0.5639 | 56.39% |
| Androgen receptor binding | + | 0.7483 | 74.83% |
| Thyroid receptor binding | - | 0.5069 | 50.69% |
| Glucocorticoid receptor binding | + | 0.5420 | 54.20% |
| Aromatase binding | + | 0.5312 | 53.12% |
| PPAR gamma | + | 0.5862 | 58.62% |
| Honey bee toxicity | - | 0.9392 | 93.92% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9523 | 95.23% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.01% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 95.48% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.73% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.03% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.61% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.02% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.25% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.53% | 98.59% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 89.22% | 87.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.69% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.73% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.45% | 85.31% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.62% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.21% | 96.43% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.18% | 93.18% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.18% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.96% | 96.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.73% | 92.98% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.63% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.20% | 96.47% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.47% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 134815172 |
| LOTUS | LTS0252711 |
| wikiData | Q77510916 |