Pestalamide B
| Internal ID | b0e490aa-ef2a-4249-8d38-944bf4c7d5bf |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxamides > Nicotinamides |
| IUPAC Name | (2S)-4-[(6-benzyl-4-oxo-1H-pyridine-3-carbonyl)amino]-2-methyl-4-oxobutanoic acid |
| SMILES (Canonical) | CC(CC(=O)NC(=O)C1=CNC(=CC1=O)CC2=CC=CC=C2)C(=O)O |
| SMILES (Isomeric) | C[C@@H](CC(=O)NC(=O)C1=CNC(=CC1=O)CC2=CC=CC=C2)C(=O)O |
| InChI | InChI=1S/C18H18N2O5/c1-11(18(24)25)7-16(22)20-17(23)14-10-19-13(9-15(14)21)8-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-/m0/s1 |
| InChI Key | AKUZFSWMFGYDBI-NSHDSACASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H18N2O5 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.12157168 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| (2S)-4-[(6-benzyl-4-oxo-1H-pyridine-3-carbonyl)amino]-2-methyl-4-oxobutanoic acid |
| (2S)-4-{[(6-Benzyl-4-oxo-1,4-dihydropyridin-3-yl)carbonyl]amino}-2-methyl-4-oxobutanoic acid |
| CHEBI:69407 |
| GLXC-27082 |
| Q27137747 |
| (2S)-4-[(6-benzyl-4-oxo-1H-pyridine-3-carbonyl)amino]-2-methyl-4-oxo-butanoic acid |
| 1082057-05-3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9086 | 90.86% |
| Caco-2 | - | 0.8412 | 84.12% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6468 | 64.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8570 | 85.70% |
| OATP1B3 inhibitior | + | 0.9268 | 92.68% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7429 | 74.29% |
| P-glycoprotein inhibitior | - | 0.8430 | 84.30% |
| P-glycoprotein substrate | - | 0.7099 | 70.99% |
| CYP3A4 substrate | - | 0.5199 | 51.99% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.9027 | 90.27% |
| CYP3A4 inhibition | - | 0.9466 | 94.66% |
| CYP2C9 inhibition | - | 0.8512 | 85.12% |
| CYP2C19 inhibition | - | 0.9531 | 95.31% |
| CYP2D6 inhibition | - | 0.9359 | 93.59% |
| CYP1A2 inhibition | - | 0.8342 | 83.42% |
| CYP2C8 inhibition | - | 0.7686 | 76.86% |
| CYP inhibitory promiscuity | - | 0.8586 | 85.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6299 | 62.99% |
| Eye corrosion | - | 0.9951 | 99.51% |
| Eye irritation | - | 0.9880 | 98.80% |
| Skin irritation | - | 0.8531 | 85.31% |
| Skin corrosion | - | 0.9650 | 96.50% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6134 | 61.34% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5304 | 53.04% |
| skin sensitisation | - | 0.9186 | 91.86% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7272 | 72.72% |
| Acute Oral Toxicity (c) | III | 0.5899 | 58.99% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.7880 | 78.80% |
| Thyroid receptor binding | - | 0.6081 | 60.81% |
| Glucocorticoid receptor binding | - | 0.5309 | 53.09% |
| Aromatase binding | - | 0.5358 | 53.58% |
| PPAR gamma | + | 0.7406 | 74.06% |
| Honey bee toxicity | - | 0.8842 | 88.42% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.4647 | 46.47% |
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 | 99.07% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.16% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.69% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.80% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.03% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.32% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.90% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.73% | 95.50% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 88.02% | 95.55% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 87.31% | 92.67% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.89% | 90.20% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.16% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.50% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.91% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.55% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.54% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25158705 |
| LOTUS | LTS0036684 |
| wikiData | Q27137747 |