3-(2,4-dimethylhexanoyl)-4-hydroxy-5,6-dimethoxy-1H-pyridin-2-one
| Internal ID | 8edf61f7-7e4e-4a38-8882-a10b9f575a8a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 3-(2,4-dimethylhexanoyl)-4-hydroxy-5,6-dimethoxy-1H-pyridin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H23NO5/c1-6-8(2)7-9(3)11(17)10-12(18)13(20-4)15(21-5)16-14(10)19/h8-9H,6-7H2,1-5H3,(H2,16,18,19) |
| InChI Key | UQWHXKHYKUVKKD-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H23NO5 |
| Molecular Weight | 297.35 g/mol |
| Exact Mass | 297.15762283 g/mol |
| Topological Polar Surface Area (TPSA) | 84.90 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| SCHEMBL13888184 |
| CHEBI:207510 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8567 | 85.67% |
| Caco-2 | + | 0.6043 | 60.43% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6048 | 60.48% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.8324 | 83.24% |
| OATP1B3 inhibitior | + | 0.9240 | 92.40% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5294 | 52.94% |
| P-glycoprotein inhibitior | - | 0.8095 | 80.95% |
| P-glycoprotein substrate | - | 0.7534 | 75.34% |
| CYP3A4 substrate | - | 0.5321 | 53.21% |
| CYP2C9 substrate | + | 0.7917 | 79.17% |
| CYP2D6 substrate | - | 0.8526 | 85.26% |
| CYP3A4 inhibition | - | 0.8049 | 80.49% |
| CYP2C9 inhibition | - | 0.8572 | 85.72% |
| CYP2C19 inhibition | - | 0.7503 | 75.03% |
| CYP2D6 inhibition | - | 0.8713 | 87.13% |
| CYP1A2 inhibition | - | 0.5590 | 55.90% |
| CYP2C8 inhibition | - | 0.8728 | 87.28% |
| CYP inhibitory promiscuity | - | 0.8696 | 86.96% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6863 | 68.63% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.6466 | 64.66% |
| Skin irritation | - | 0.8281 | 82.81% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4350 | 43.50% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6176 | 61.76% |
| skin sensitisation | - | 0.8519 | 85.19% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8712 | 87.12% |
| Acute Oral Toxicity (c) | III | 0.6701 | 67.01% |
| Estrogen receptor binding | + | 0.5784 | 57.84% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5901 | 59.01% |
| Glucocorticoid receptor binding | + | 0.6942 | 69.42% |
| Aromatase binding | + | 0.7081 | 70.81% |
| PPAR gamma | + | 0.5420 | 54.20% |
| Honey bee toxicity | - | 0.9331 | 93.31% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.5798 | 57.98% |
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 | 96.92% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.04% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.80% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.76% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.00% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.46% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.09% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.94% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.58% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.17% | 94.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.11% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.28% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.99% | 89.34% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 80.89% | 98.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.71% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.59% | 99.17% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.31% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54723269 |
| LOTUS | LTS0116395 |
| wikiData | Q105277555 |