Quinolinone A
| Internal ID | 07a2b596-1fa3-4330-b79f-a565df04a7c9 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Phenylquinolines |
| IUPAC Name | (3R,4R)-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one |
| SMILES (Canonical) | COC1C(=O)NC2=CC=CC=C2C1(C3=CC=C(C=C3)OC)O |
| SMILES (Isomeric) | CO[C@H]1C(=O)NC2=CC=CC=C2[C@@]1(C3=CC=C(C=C3)OC)O |
| InChI | InChI=1S/C17H17NO4/c1-21-12-9-7-11(8-10-12)17(20)13-5-3-4-6-14(13)18-16(19)15(17)22-2/h3-10,15,20H,1-2H3,(H,18,19)/t15-,17+/m0/s1 |
| InChI Key | VCKUOSKDXLTBDG-DOTOQJQBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H17NO4 |
| Molecular Weight | 299.32 g/mol |
| Exact Mass | 299.11575802 g/mol |
| Topological Polar Surface Area (TPSA) | 67.80 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9409 | 94.09% |
| Caco-2 | + | 0.8633 | 86.33% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6714 | 67.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9224 | 92.24% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7074 | 70.74% |
| P-glycoprotein inhibitior | - | 0.5460 | 54.60% |
| P-glycoprotein substrate | - | 0.8864 | 88.64% |
| CYP3A4 substrate | + | 0.5967 | 59.67% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.7567 | 75.67% |
| CYP3A4 inhibition | - | 0.5192 | 51.92% |
| CYP2C9 inhibition | - | 0.5959 | 59.59% |
| CYP2C19 inhibition | - | 0.6205 | 62.05% |
| CYP2D6 inhibition | - | 0.8833 | 88.33% |
| CYP1A2 inhibition | - | 0.7269 | 72.69% |
| CYP2C8 inhibition | - | 0.7937 | 79.37% |
| CYP inhibitory promiscuity | + | 0.5143 | 51.43% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6374 | 63.74% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.8737 | 87.37% |
| Skin irritation | - | 0.8461 | 84.61% |
| Skin corrosion | - | 0.9486 | 94.86% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6473 | 64.73% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5503 | 55.03% |
| skin sensitisation | - | 0.9250 | 92.50% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6354 | 63.54% |
| Acute Oral Toxicity (c) | III | 0.6196 | 61.96% |
| Estrogen receptor binding | + | 0.8147 | 81.47% |
| Androgen receptor binding | + | 0.8231 | 82.31% |
| Thyroid receptor binding | + | 0.6661 | 66.61% |
| Glucocorticoid receptor binding | - | 0.5110 | 51.10% |
| Aromatase binding | + | 0.7466 | 74.66% |
| PPAR gamma | + | 0.6467 | 64.67% |
| Honey bee toxicity | - | 0.9330 | 93.30% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 97.16% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.85% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.48% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.04% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.28% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.76% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.53% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.27% | 94.08% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.12% | 92.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.85% | 91.07% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.75% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.71% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.89% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.70% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.90% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.86% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25768656 |
| LOTUS | LTS0257043 |
| wikiData | Q77381922 |