(4-Hydroxy-6-oxo-1,6-dihydropyridin-2-yl)(phenyl)methyl 3-methylbutanoate
| Internal ID | 1077d42d-554b-42cd-a3fa-89a1824adb36 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls |
| IUPAC Name | [(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OC(C1=CC=CC=C1)C2=CC(=CC(=O)N2)O |
| SMILES (Isomeric) | CC(C)CC(=O)OC(C1=CC=CC=C1)C2=CC(=CC(=O)N2)O |
| InChI | InChI=1S/C17H19NO4/c1-11(2)8-16(21)22-17(12-6-4-3-5-7-12)14-9-13(19)10-15(20)18-14/h3-7,9-11,17H,8H2,1-2H3,(H2,18,19,20) |
| InChI Key | ATDHCZKCFPIQOT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H19NO4 |
| Molecular Weight | 301.34 g/mol |
| Exact Mass | 301.13140809 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEBI:66517 |
| CHEMBL1770955 |
| (+/-)-SPF32629A |
| (4-hydroxy-6-oxo-1,6-dihydropyridin-2-yl)(phenyl)methyl 3-methylbutanoate |
| BDBM50483784 |
| Q27135124 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8661 | 86.61% |
| Caco-2 | + | 0.7983 | 79.83% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7442 | 74.42% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8557 | 85.57% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7405 | 74.05% |
| P-glycoprotein inhibitior | - | 0.7027 | 70.27% |
| P-glycoprotein substrate | - | 0.7218 | 72.18% |
| CYP3A4 substrate | - | 0.5177 | 51.77% |
| CYP2C9 substrate | + | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8738 | 87.38% |
| CYP3A4 inhibition | - | 0.9510 | 95.10% |
| CYP2C9 inhibition | - | 0.8256 | 82.56% |
| CYP2C19 inhibition | - | 0.8785 | 87.85% |
| CYP2D6 inhibition | - | 0.9155 | 91.55% |
| CYP1A2 inhibition | - | 0.8505 | 85.05% |
| CYP2C8 inhibition | - | 0.8228 | 82.28% |
| CYP inhibitory promiscuity | - | 0.8437 | 84.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8660 | 86.60% |
| Carcinogenicity (trinary) | Non-required | 0.6468 | 64.68% |
| Eye corrosion | - | 0.9942 | 99.42% |
| Eye irritation | - | 0.8726 | 87.26% |
| Skin irritation | - | 0.8790 | 87.90% |
| Skin corrosion | - | 0.9661 | 96.61% |
| Ames mutagenesis | - | 0.8444 | 84.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8155 | 81.55% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6567 | 65.67% |
| skin sensitisation | - | 0.9185 | 91.85% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6049 | 60.49% |
| Acute Oral Toxicity (c) | III | 0.7345 | 73.45% |
| Estrogen receptor binding | - | 0.5173 | 51.73% |
| Androgen receptor binding | + | 0.6412 | 64.12% |
| Thyroid receptor binding | + | 0.5246 | 52.46% |
| Glucocorticoid receptor binding | + | 0.5996 | 59.96% |
| Aromatase binding | + | 0.5453 | 54.53% |
| PPAR gamma | + | 0.5583 | 55.83% |
| Honey bee toxicity | - | 0.9050 | 90.50% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.3791 | 37.91% |
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 | 98.51% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.99% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.72% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.66% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.36% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.34% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.03% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.86% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.77% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.61% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.44% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.62% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.60% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54687215 |
| LOTUS | LTS0131802 |
| wikiData | Q27135124 |