3-(2-(4-Hydroxyphenyl)-2-oxoethyl)-5,6-dihydropyridin-2(1h)-one
| Internal ID | 96333368-6b15-42ca-af0f-cddbaea4999c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 5-[2-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1H-pyridin-6-one |
| SMILES (Canonical) | C1CNC(=O)C(=C1)CC(=O)C2=CC=C(C=C2)O |
| SMILES (Isomeric) | C1CNC(=O)C(=C1)CC(=O)C2=CC=C(C=C2)O |
| InChI | InChI=1S/C13H13NO3/c15-11-5-3-9(4-6-11)12(16)8-10-2-1-7-14-13(10)17/h2-6,15H,1,7-8H2,(H,14,17) |
| InChI Key | OPXGVSONLRUDAA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H13NO3 |
| Molecular Weight | 231.25 g/mol |
| Exact Mass | 231.08954328 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 5-[2-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1H-pyridin-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9878 | 98.78% |
| Caco-2 | + | 0.6361 | 63.61% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8908 | 89.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9048 | 90.48% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8363 | 83.63% |
| P-glycoprotein inhibitior | - | 0.9875 | 98.75% |
| P-glycoprotein substrate | - | 0.8055 | 80.55% |
| CYP3A4 substrate | - | 0.6376 | 63.76% |
| CYP2C9 substrate | + | 0.5848 | 58.48% |
| CYP2D6 substrate | - | 0.8545 | 85.45% |
| CYP3A4 inhibition | - | 0.5742 | 57.42% |
| CYP2C9 inhibition | - | 0.8198 | 81.98% |
| CYP2C19 inhibition | - | 0.6691 | 66.91% |
| CYP2D6 inhibition | - | 0.8320 | 83.20% |
| CYP1A2 inhibition | - | 0.6687 | 66.87% |
| CYP2C8 inhibition | + | 0.4561 | 45.61% |
| CYP inhibitory promiscuity | - | 0.8517 | 85.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9328 | 93.28% |
| Carcinogenicity (trinary) | Non-required | 0.6490 | 64.90% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | + | 0.5586 | 55.86% |
| Skin irritation | - | 0.7335 | 73.35% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8344 | 83.44% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8665 | 86.65% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4668 | 46.68% |
| Acute Oral Toxicity (c) | III | 0.6569 | 65.69% |
| Estrogen receptor binding | - | 0.7823 | 78.23% |
| Androgen receptor binding | - | 0.4832 | 48.32% |
| Thyroid receptor binding | - | 0.7759 | 77.59% |
| Glucocorticoid receptor binding | - | 0.6181 | 61.81% |
| Aromatase binding | + | 0.5624 | 56.24% |
| PPAR gamma | + | 0.7410 | 74.10% |
| Honey bee toxicity | - | 0.9516 | 95.16% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.4697 | 46.97% |
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 | 95.30% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.59% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.64% | 98.95% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 89.78% | 95.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.16% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.32% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.90% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.40% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.64% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.53% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23424618 |
| LOTUS | LTS0236281 |
| wikiData | Q77373285 |