5,6-dimethoxy-2-(3-methoxyphenyl)-1H-quinolin-4-one
| Internal ID | 79db2036-eaec-4ff6-b127-598b43b3416d |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Phenylquinolines |
| IUPAC Name | 5,6-dimethoxy-2-(3-methoxyphenyl)-1H-quinolin-4-one |
| SMILES (Canonical) | COC1=C(C2=C(C=C1)NC(=CC2=O)C3=CC(=CC=C3)OC)OC |
| SMILES (Isomeric) | COC1=C(C2=C(C=C1)NC(=CC2=O)C3=CC(=CC=C3)OC)OC |
| InChI | InChI=1S/C18H17NO4/c1-21-12-6-4-5-11(9-12)14-10-15(20)17-13(19-14)7-8-16(22-2)18(17)23-3/h4-10H,1-3H3,(H,19,20) |
| InChI Key | XLKWLFKKFOUDEQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H17NO4 |
| Molecular Weight | 311.30 g/mol |
| Exact Mass | 311.11575802 g/mol |
| Topological Polar Surface Area (TPSA) | 56.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.7975 | 79.75% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6867 | 68.67% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.9426 | 94.26% |
| OATP1B3 inhibitior | + | 0.9721 | 97.21% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6619 | 66.19% |
| P-glycoprotein inhibitior | + | 0.7402 | 74.02% |
| P-glycoprotein substrate | - | 0.7948 | 79.48% |
| CYP3A4 substrate | + | 0.5371 | 53.71% |
| 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 | - | 0.5801 | 58.01% |
| 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 | + | 0.7303 | 73.03% |
| Skin irritation | - | 0.8632 | 86.32% |
| Skin corrosion | - | 0.9755 | 97.55% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5099 | 50.99% |
| Micronuclear | + | 0.7559 | 75.59% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9586 | 95.86% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4672 | 46.72% |
| Acute Oral Toxicity (c) | III | 0.4510 | 45.10% |
| Estrogen receptor binding | + | 0.9443 | 94.43% |
| Androgen receptor binding | + | 0.8091 | 80.91% |
| Thyroid receptor binding | + | 0.8357 | 83.57% |
| Glucocorticoid receptor binding | + | 0.8540 | 85.40% |
| Aromatase binding | + | 0.6914 | 69.14% |
| PPAR gamma | + | 0.5278 | 52.78% |
| Honey bee toxicity | - | 0.8653 | 86.53% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| 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 | 96.17% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.01% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.40% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.21% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.60% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.34% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.29% | 94.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.90% | 93.31% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.30% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.94% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.80% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.39% | 94.75% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 86.19% | 100.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.31% | 92.98% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.41% | 92.08% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.93% | 92.67% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.84% | 86.92% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.76% | 97.05% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.74% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.54% | 97.14% |
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