2-(1,3-Benzodioxol-5-yl)-5-hydroxy-1-methylquinolin-4-one
| Internal ID | ead3e8f1-77e4-4ca6-9295-e3f77a225dc6 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroxyquinolones |
| IUPAC Name | 2-(1,3-benzodioxol-5-yl)-5-hydroxy-1-methylquinolin-4-one |
| SMILES (Canonical) | CN1C2=C(C(=CC=C2)O)C(=O)C=C1C3=CC4=C(C=C3)OCO4 |
| SMILES (Isomeric) | CN1C2=C(C(=CC=C2)O)C(=O)C=C1C3=CC4=C(C=C3)OCO4 |
| InChI | InChI=1S/C17H13NO4/c1-18-11-3-2-4-13(19)17(11)14(20)8-12(18)10-5-6-15-16(7-10)22-9-21-15/h2-8,19H,9H2,1H3 |
| InChI Key | ULSBACPZHXOAKM-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H13NO4 |
| Molecular Weight | 295.29 g/mol |
| Exact Mass | 295.08445790 g/mol |
| Topological Polar Surface Area (TPSA) | 59.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9540 | 95.40% |
| Caco-2 | + | 0.8912 | 89.12% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5939 | 59.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9620 | 96.20% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4888 | 48.88% |
| P-glycoprotein inhibitior | - | 0.5689 | 56.89% |
| P-glycoprotein substrate | - | 0.8598 | 85.98% |
| CYP3A4 substrate | + | 0.5329 | 53.29% |
| CYP2C9 substrate | - | 0.6233 | 62.33% |
| CYP2D6 substrate | - | 0.8753 | 87.53% |
| CYP3A4 inhibition | + | 0.6499 | 64.99% |
| CYP2C9 inhibition | - | 0.9181 | 91.81% |
| CYP2C19 inhibition | + | 0.6777 | 67.77% |
| CYP2D6 inhibition | + | 0.5588 | 55.88% |
| CYP1A2 inhibition | + | 0.8390 | 83.90% |
| CYP2C8 inhibition | - | 0.8706 | 87.06% |
| CYP inhibitory promiscuity | + | 0.5132 | 51.32% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4111 | 41.11% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.7853 | 78.53% |
| Skin irritation | - | 0.8001 | 80.01% |
| Skin corrosion | - | 0.9535 | 95.35% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7458 | 74.58% |
| Micronuclear | + | 0.8574 | 85.74% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8717 | 87.17% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.7039 | 70.39% |
| Estrogen receptor binding | + | 0.9130 | 91.30% |
| Androgen receptor binding | + | 0.8186 | 81.86% |
| Thyroid receptor binding | + | 0.7541 | 75.41% |
| Glucocorticoid receptor binding | + | 0.7282 | 72.82% |
| Aromatase binding | + | 0.7218 | 72.18% |
| PPAR gamma | + | 0.7905 | 79.05% |
| Honey bee toxicity | - | 0.9384 | 93.84% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.6831 | 68.31% |
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 | 98.61% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.70% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.22% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.84% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.60% | 93.40% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.11% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.06% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.85% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.33% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.49% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.99% | 94.00% |
| CHEMBL240 | Q12809 | HERG | 89.19% | 89.76% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.45% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.45% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.01% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.16% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.22% | 96.09% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 84.79% | 80.96% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 84.46% | 93.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.32% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.52% | 93.65% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.27% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101855623 |
| LOTUS | LTS0267932 |
| wikiData | Q105275311 |