Nygerone A
| Internal ID | 0939b935-2518-404f-8e02-b4bcd6260be0 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxamides > Nicotinamides |
| IUPAC Name | (2S)-4-[(6-benzyl-4-oxo-1-phenylpyridine-3-carbonyl)amino]-2-methyl-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H22N2O5/c1-16(24(30)31)12-22(28)25-23(29)20-15-26(18-10-6-3-7-11-18)19(14-21(20)27)13-17-8-4-2-5-9-17/h2-11,14-16H,12-13H2,1H3,(H,30,31)(H,25,28,29)/t16-/m0/s1 |
| InChI Key | NTTJVIQCCNYXRP-INIZCTEOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H22N2O5 |
| Molecular Weight | 418.40 g/mol |
| Exact Mass | 418.15287181 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.80 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| CHEBI:69408 |
| (2S)-4-((6-benzyl-4-oxo-1-phenylpyridine-3-carbonyl)amino)-2-methyl-4-oxobutanoic acid |
| (2S)-4-[(6-benzyl-4-oxo-1-phenylpyridine-3-carbonyl)amino]-2-methyl-4-oxobutanoic acid |
| RefChem:927997 |
| CHEMBL1910765 |
| DTXSID701109004 |
| 1115361-01-7 |
| Q27137748 |
| (2S)-4-[[[1,4-Dihydro-4-oxo-1-phenyl-6-(phenylmethyl)-3-pyridinyl]carbonyl]amino]-2-methyl-4-oxobutanoic acid |
| (2S)-4-{[(6-benzyl-4-oxo-1-phenyl-1,4-dihydropyridin-3-yl)carbonyl]amino}-2-methyl-4-oxobutanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8703 | 87.03% |
| Caco-2 | - | 0.8222 | 82.22% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6140 | 61.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8778 | 87.78% |
| OATP1B3 inhibitior | + | 0.9212 | 92.12% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9133 | 91.33% |
| BSEP inhibitior | + | 0.9751 | 97.51% |
| P-glycoprotein inhibitior | - | 0.5770 | 57.70% |
| P-glycoprotein substrate | - | 0.6786 | 67.86% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.9177 | 91.77% |
| CYP3A4 inhibition | - | 0.9583 | 95.83% |
| CYP2C9 inhibition | - | 0.6949 | 69.49% |
| CYP2C19 inhibition | - | 0.7743 | 77.43% |
| CYP2D6 inhibition | - | 0.9150 | 91.50% |
| CYP1A2 inhibition | - | 0.9398 | 93.98% |
| CYP2C8 inhibition | - | 0.6917 | 69.17% |
| CYP inhibitory promiscuity | - | 0.7884 | 78.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5642 | 56.42% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9772 | 97.72% |
| Skin irritation | - | 0.8285 | 82.85% |
| Skin corrosion | - | 0.9619 | 96.19% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4080 | 40.80% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6986 | 69.86% |
| skin sensitisation | - | 0.9221 | 92.21% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.4666 | 46.66% |
| Acute Oral Toxicity (c) | III | 0.6637 | 66.37% |
| Estrogen receptor binding | + | 0.7133 | 71.33% |
| Androgen receptor binding | + | 0.7550 | 75.50% |
| Thyroid receptor binding | - | 0.5815 | 58.15% |
| Glucocorticoid receptor binding | + | 0.6179 | 61.79% |
| Aromatase binding | - | 0.5071 | 50.71% |
| PPAR gamma | + | 0.7752 | 77.52% |
| Honey bee toxicity | - | 0.9169 | 91.69% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8567 | 85.67% |
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 | 99.20% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.99% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.38% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.70% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.77% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.34% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.45% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.42% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.35% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.01% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.35% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.45% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.77% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.06% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25209072 |
| LOTUS | LTS0058064 |
| wikiData | Q27137748 |