(3R)-3-hydroxy-1-methyl-3-(2-oxopropyl)quinoline-2,4-dione
| Internal ID | 4bf24b06-aa1f-4024-b5be-2948f484e0f7 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones |
| IUPAC Name | (3R)-3-hydroxy-1-methyl-3-(2-oxopropyl)quinoline-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H13NO4/c1-8(15)7-13(18)11(16)9-5-3-4-6-10(9)14(2)12(13)17/h3-6,18H,7H2,1-2H3/t13-/m1/s1 |
| InChI Key | DTWAZARDTKVTNZ-CYBMUJFWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H13NO4 |
| Molecular Weight | 247.25 g/mol |
| Exact Mass | 247.08445790 g/mol |
| Topological Polar Surface Area (TPSA) | 74.70 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.56 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8228 | 82.28% |
| Caco-2 | + | 0.8564 | 85.64% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5298 | 52.98% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.9003 | 90.03% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6568 | 65.68% |
| P-glycoprotein inhibitior | - | 0.9726 | 97.26% |
| P-glycoprotein substrate | - | 0.8300 | 83.00% |
| CYP3A4 substrate | - | 0.5249 | 52.49% |
| CYP2C9 substrate | - | 0.5869 | 58.69% |
| CYP2D6 substrate | - | 0.8449 | 84.49% |
| CYP3A4 inhibition | - | 0.7349 | 73.49% |
| CYP2C9 inhibition | - | 0.7251 | 72.51% |
| CYP2C19 inhibition | - | 0.7109 | 71.09% |
| CYP2D6 inhibition | - | 0.9024 | 90.24% |
| CYP1A2 inhibition | - | 0.6028 | 60.28% |
| CYP2C8 inhibition | - | 0.9709 | 97.09% |
| CYP inhibitory promiscuity | - | 0.8474 | 84.74% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5616 | 56.16% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8945 | 89.45% |
| Skin irritation | - | 0.7997 | 79.97% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7567 | 75.67% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.8750 | 87.50% |
| skin sensitisation | - | 0.8863 | 88.63% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6055 | 60.55% |
| Acute Oral Toxicity (c) | III | 0.6445 | 64.45% |
| Estrogen receptor binding | - | 0.4776 | 47.76% |
| Androgen receptor binding | - | 0.5388 | 53.88% |
| Thyroid receptor binding | - | 0.6316 | 63.16% |
| Glucocorticoid receptor binding | - | 0.5640 | 56.40% |
| Aromatase binding | + | 0.5251 | 52.51% |
| PPAR gamma | + | 0.5451 | 54.51% |
| Honey bee toxicity | - | 0.9500 | 95.00% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.6772 | 67.72% |
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 | 98.60% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.37% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.44% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.37% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.40% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.13% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.72% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.01% | 91.11% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.54% | 93.65% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.83% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162849571 |
| LOTUS | LTS0236585 |
| wikiData | Q104989053 |