3-(2,4-dimethylhexanoyl)-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one
| Internal ID | 9e8de7d4-59f4-405f-a4df-f665c88ec24e |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines |
| IUPAC Name | 3-(2,4-dimethylhexanoyl)-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H23NO4/c1-4-11(2)9-12(3)17(22)16-18(23)15(10-20-19(16)24)13-5-7-14(21)8-6-13/h5-8,10-12,21H,4,9H2,1-3H3,(H2,20,23,24) |
| InChI Key | LIBKJCZUBOETPB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H23NO4 |
| Molecular Weight | 329.40 g/mol |
| Exact Mass | 329.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.71 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9658 | 96.58% |
| Caco-2 | + | 0.8066 | 80.66% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6841 | 68.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.6853 | 68.53% |
| OATP1B3 inhibitior | + | 0.9054 | 90.54% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8396 | 83.96% |
| P-glycoprotein inhibitior | - | 0.6171 | 61.71% |
| P-glycoprotein substrate | - | 0.5803 | 58.03% |
| CYP3A4 substrate | - | 0.5075 | 50.75% |
| CYP2C9 substrate | + | 0.7908 | 79.08% |
| CYP2D6 substrate | - | 0.8649 | 86.49% |
| CYP3A4 inhibition | - | 0.7239 | 72.39% |
| CYP2C9 inhibition | - | 0.6479 | 64.79% |
| CYP2C19 inhibition | - | 0.5621 | 56.21% |
| CYP2D6 inhibition | - | 0.8720 | 87.20% |
| CYP1A2 inhibition | + | 0.5697 | 56.97% |
| CYP2C8 inhibition | - | 0.6177 | 61.77% |
| CYP inhibitory promiscuity | - | 0.6512 | 65.12% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6414 | 64.14% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.7800 | 78.00% |
| Skin irritation | - | 0.8451 | 84.51% |
| Skin corrosion | - | 0.9460 | 94.60% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7225 | 72.25% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5701 | 57.01% |
| skin sensitisation | - | 0.8721 | 87.21% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8580 | 85.80% |
| Acute Oral Toxicity (c) | III | 0.6487 | 64.87% |
| Estrogen receptor binding | + | 0.6279 | 62.79% |
| Androgen receptor binding | + | 0.8437 | 84.37% |
| Thyroid receptor binding | + | 0.5915 | 59.15% |
| Glucocorticoid receptor binding | + | 0.6719 | 67.19% |
| Aromatase binding | + | 0.7489 | 74.89% |
| PPAR gamma | + | 0.6585 | 65.85% |
| Honey bee toxicity | - | 0.9393 | 93.93% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9211 | 92.11% |
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 | 98.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.39% | 96.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 91.84% | 98.35% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.40% | 83.10% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.10% | 91.71% |
| CHEMBL268 | P43235 | Cathepsin K | 89.08% | 96.85% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.08% | 95.64% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.74% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.60% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.25% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.84% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.55% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.89% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.79% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.96% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.67% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54724599 |
| LOTUS | LTS0148282 |
| wikiData | Q104170962 |