5,6-Dimethoxy-2-(3,4-dimethoxyphenyl)-1h-quinolin-4-one
| Internal ID | 6c81c9fd-5064-40d1-84be-5580fa282c0f |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Phenylquinolines |
| IUPAC Name | 2-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1H-quinolin-4-one |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C2=CC(=O)C3=C(N2)C=CC(=C3OC)OC)OC |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C2=CC(=O)C3=C(N2)C=CC(=C3OC)OC)OC |
| InChI | InChI=1S/C19H19NO5/c1-22-15-7-5-11(9-17(15)24-3)13-10-14(21)18-12(20-13)6-8-16(23-2)19(18)25-4/h5-10H,1-4H3,(H,20,21) |
| InChI Key | XQJMJTAQKKODBA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H19NO5 |
| Molecular Weight | 341.40 g/mol |
| Exact Mass | 341.12632271 g/mol |
| Topological Polar Surface Area (TPSA) | 66.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.8740 | 87.40% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6867 | 68.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9439 | 94.39% |
| OATP1B3 inhibitior | + | 0.9721 | 97.21% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6624 | 66.24% |
| P-glycoprotein inhibitior | + | 0.7211 | 72.11% |
| P-glycoprotein substrate | - | 0.8329 | 83.29% |
| CYP3A4 substrate | - | 0.5098 | 50.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8081 | 80.81% |
| CYP3A4 inhibition | + | 0.8211 | 82.11% |
| CYP2C9 inhibition | - | 0.8147 | 81.47% |
| CYP2C19 inhibition | + | 0.6681 | 66.81% |
| CYP2D6 inhibition | - | 0.7488 | 74.88% |
| CYP1A2 inhibition | + | 0.6879 | 68.79% |
| CYP2C8 inhibition | - | 0.5599 | 55.99% |
| CYP inhibitory promiscuity | + | 0.8011 | 80.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5394 | 53.94% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.6252 | 62.52% |
| Skin irritation | - | 0.8632 | 86.32% |
| Skin corrosion | - | 0.9755 | 97.55% |
| Ames mutagenesis | + | 0.5136 | 51.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3967 | 39.67% |
| Micronuclear | + | 0.7559 | 75.59% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9586 | 95.86% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6217 | 62.17% |
| Acute Oral Toxicity (c) | III | 0.4510 | 45.10% |
| Estrogen receptor binding | + | 0.9475 | 94.75% |
| Androgen receptor binding | + | 0.7182 | 71.82% |
| Thyroid receptor binding | + | 0.8527 | 85.27% |
| Glucocorticoid receptor binding | + | 0.8271 | 82.71% |
| Aromatase binding | + | 0.5750 | 57.50% |
| PPAR gamma | + | 0.5528 | 55.28% |
| Honey bee toxicity | - | 0.8754 | 87.54% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.3813 | 38.13% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.03% | 94.45% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.56% | 92.98% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.24% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.84% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.27% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.30% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.26% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.04% | 86.92% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.76% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.70% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.58% | 93.99% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 86.10% | 85.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.72% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.93% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.43% | 98.75% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.40% | 93.31% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 83.38% | 92.38% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.55% | 95.56% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 81.14% | 81.58% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 80.96% | 95.12% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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