Pyrizomicin A
| Internal ID | b113cea7-3ef2-4343-841f-23a8f1ee9432 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridine-2-carboxylic acids > 5-alkoxy-2-carboxypyrimidines |
| IUPAC Name | 4,5-dimethoxy-6-[2-(5-methylhexyl)-1,3-thiazol-4-yl]pyridine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H24N2O4S/c1-11(2)7-5-6-8-15-19-13(10-25-15)16-17(24-4)14(23-3)9-12(20-16)18(21)22/h9-11H,5-8H2,1-4H3,(H,21,22) |
| InChI Key | KDIFCWROCKYQLA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24N2O4S |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.14567842 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| 4,5-dimethoxy-6-[2-(5-methylhexyl)-1,3-thiazol-4-yl]pyridine-2-carboxylic acid |
| 4,5-Dimethoxy-6-(2-(5-methylhexyl)-1,3-thiazol-4-yl)pyridine-2-carboxylate |
| 4,5-dimethoxy-6-(2-(5-methylhexyl)-1,3-thiazol-4-yl)pyridine-2-carboxylic acid |
| 4,5-Dimethoxy-6-[2-(5-methylhexyl)-1,3-thiazol-4-yl]pyridine-2-carboxylate |
| RefChem:177805 |
| CHEBI:226733 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9285 | 92.85% |
| Caco-2 | - | 0.7038 | 70.38% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8022 | 80.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9446 | 94.46% |
| OATP1B3 inhibitior | + | 0.9204 | 92.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.5690 | 56.90% |
| P-glycoprotein inhibitior | - | 0.7742 | 77.42% |
| P-glycoprotein substrate | - | 0.5660 | 56.60% |
| CYP3A4 substrate | + | 0.5528 | 55.28% |
| CYP2C9 substrate | - | 0.7656 | 76.56% |
| CYP2D6 substrate | - | 0.8787 | 87.87% |
| CYP3A4 inhibition | - | 0.8602 | 86.02% |
| CYP2C9 inhibition | - | 0.6329 | 63.29% |
| CYP2C19 inhibition | - | 0.5084 | 50.84% |
| CYP2D6 inhibition | - | 0.8265 | 82.65% |
| CYP1A2 inhibition | - | 0.5362 | 53.62% |
| CYP2C8 inhibition | - | 0.6029 | 60.29% |
| CYP inhibitory promiscuity | + | 0.6072 | 60.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9011 | 90.11% |
| Carcinogenicity (trinary) | Non-required | 0.6434 | 64.34% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.8421 | 84.21% |
| Skin irritation | - | 0.7839 | 78.39% |
| Skin corrosion | - | 0.9319 | 93.19% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5603 | 56.03% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6325 | 63.25% |
| skin sensitisation | - | 0.8453 | 84.53% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8855 | 88.55% |
| Acute Oral Toxicity (c) | III | 0.6009 | 60.09% |
| Estrogen receptor binding | + | 0.5559 | 55.59% |
| Androgen receptor binding | + | 0.5618 | 56.18% |
| Thyroid receptor binding | + | 0.6244 | 62.44% |
| Glucocorticoid receptor binding | + | 0.7540 | 75.40% |
| Aromatase binding | + | 0.6948 | 69.48% |
| PPAR gamma | - | 0.5258 | 52.58% |
| Honey bee toxicity | - | 0.9425 | 94.25% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9471 | 94.71% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.44% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.07% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.91% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.58% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.15% | 96.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.56% | 89.63% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 91.04% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.21% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.73% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.53% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.39% | 93.00% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 89.24% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.34% | 92.62% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.33% | 95.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.31% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.04% | 90.20% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.01% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.92% | 99.23% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.75% | 95.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.73% | 93.31% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.32% | 87.45% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.24% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.15% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.49% | 95.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.22% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139589523 |
| LOTUS | LTS0012472 |
| wikiData | Q104170180 |