3-Methoxy-4-phenyl-1H-quinolin-2-one
| Internal ID | 41f9d3d8-7408-482d-a420-cb284bd3b403 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Phenylquinolines |
| IUPAC Name | 3-methoxy-4-phenyl-1H-quinolin-2-one |
| SMILES (Canonical) | COC1=C(C2=CC=CC=C2NC1=O)C3=CC=CC=C3 |
| SMILES (Isomeric) | COC1=C(C2=CC=CC=C2NC1=O)C3=CC=CC=C3 |
| InChI | InChI=1S/C16H13NO2/c1-19-15-14(11-7-3-2-4-8-11)12-9-5-6-10-13(12)17-16(15)18/h2-10H,1H3,(H,17,18) |
| InChI Key | NDTLHHOQSHJIMX-UHFFFAOYSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C16H13NO2 |
| Molecular Weight | 251.28 g/mol |
| Exact Mass | 251.094628657 g/mol |
| Topological Polar Surface Area (TPSA) | 38.30 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 3-Methoxy-4-phenyl-1H-quinolin-2-one |
| 6152-57-4 |
| O-methylviridicatin |
| 3-methoxy-4-phenylquinolin-2(1h)-one |
| Methylviridicatin, O- |
| CHEMBL235425 |
| DTXSID30210514 |
| HY-122786 |
| CS-0089351 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5515 | 55.15% |
| Blood Brain Barrier | + | 0.8129 | 81.29% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7475 | 74.75% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9341 | 93.41% |
| OATP1B3 inhibitior | + | 0.9724 | 97.24% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7119 | 71.19% |
| P-glycoprotein inhibitior | - | 0.8044 | 80.44% |
| P-glycoprotein substrate | - | 0.9577 | 95.77% |
| CYP3A4 substrate | - | 0.5269 | 52.69% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | - | 0.8274 | 82.74% |
| CYP3A4 inhibition | - | 0.5443 | 54.43% |
| CYP2C9 inhibition | - | 0.5619 | 56.19% |
| CYP2C19 inhibition | + | 0.5131 | 51.31% |
| CYP2D6 inhibition | - | 0.9484 | 94.84% |
| CYP1A2 inhibition | + | 0.9371 | 93.71% |
| CYP2C8 inhibition | - | 0.6966 | 69.66% |
| CYP inhibitory promiscuity | + | 0.5440 | 54.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6149 | 61.49% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.8210 | 82.10% |
| Skin irritation | - | 0.7951 | 79.51% |
| Skin corrosion | - | 0.9742 | 97.42% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6132 | 61.32% |
| Micronuclear | + | 0.7759 | 77.59% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9281 | 92.81% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5264 | 52.64% |
| Acute Oral Toxicity (c) | III | 0.6456 | 64.56% |
| Estrogen receptor binding | + | 0.8234 | 82.34% |
| Androgen receptor binding | + | 0.7503 | 75.03% |
| Thyroid receptor binding | + | 0.6103 | 61.03% |
| Glucocorticoid receptor binding | + | 0.6087 | 60.87% |
| Aromatase binding | + | 0.8598 | 85.98% |
| PPAR gamma | - | 0.5919 | 59.19% |
| Honey bee toxicity | - | 0.9076 | 90.76% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.7405 | 74.05% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.47% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.59% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.69% | 94.45% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 90.57% | 92.67% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.26% | 93.99% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.46% | 94.23% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.99% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.37% | 94.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.51% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.18% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.94% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.15% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.08% | 95.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.65% | 91.71% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 83.39% | 81.14% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 82.65% | 85.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.27% | 98.75% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.05% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.37% | 86.33% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 80.03% | 98.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 477707 |
| LOTUS | LTS0231976 |
| wikiData | Q83085251 |