Pyrizomicin B
| Internal ID | 1aef39f6-875d-4b80-a3cb-4f3c282e0c57 |
| 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-(6-methylheptyl)-1,3-thiazol-4-yl]pyridine-2-carboxylic acid |
| SMILES (Canonical) | CC(C)CCCCCC1=NC(=CS1)C2=C(C(=CC(=N2)C(=O)O)OC)OC |
| SMILES (Isomeric) | CC(C)CCCCCC1=NC(=CS1)C2=C(C(=CC(=N2)C(=O)O)OC)OC |
| InChI | InChI=1S/C19H26N2O4S/c1-12(2)8-6-5-7-9-16-20-14(11-26-16)17-18(25-4)15(24-3)10-13(21-17)19(22)23/h10-12H,5-9H2,1-4H3,(H,22,23) |
| InChI Key | FTINOJZJQDYDFI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26N2O4S |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.16132849 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.68 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| 4,5-dimethoxy-6-[2-(6-methylheptyl)-1,3-thiazol-4-yl]pyridine-2-carboxylic acid |
| 4,5-Dimethoxy-6-(2-(6-methylheptyl)-1,3-thiazol-4-yl)pyridine-2-carboxylate |
| 4,5-dimethoxy-6-(2-(6-methylheptyl)-1,3-thiazol-4-yl)pyridine-2-carboxylic acid |
| 4,5-Dimethoxy-6-[2-(6-methylheptyl)-1,3-thiazol-4-yl]pyridine-2-carboxylate |
| RefChem:177806 |
| CHEBI:226738 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9374 | 93.74% |
| Caco-2 | - | 0.6360 | 63.60% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8265 | 82.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9469 | 94.69% |
| OATP1B3 inhibitior | + | 0.9189 | 91.89% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.5563 | 55.63% |
| P-glycoprotein inhibitior | - | 0.6514 | 65.14% |
| P-glycoprotein substrate | - | 0.5503 | 55.03% |
| CYP3A4 substrate | + | 0.5639 | 56.39% |
| CYP2C9 substrate | - | 0.7656 | 76.56% |
| CYP2D6 substrate | - | 0.8787 | 87.87% |
| CYP3A4 inhibition | - | 0.8240 | 82.40% |
| CYP2C9 inhibition | - | 0.6389 | 63.89% |
| CYP2C19 inhibition | + | 0.5054 | 50.54% |
| CYP2D6 inhibition | - | 0.8340 | 83.40% |
| CYP1A2 inhibition | - | 0.5608 | 56.08% |
| CYP2C8 inhibition | - | 0.5756 | 57.56% |
| CYP inhibitory promiscuity | + | 0.6400 | 64.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9111 | 91.11% |
| Carcinogenicity (trinary) | Non-required | 0.6652 | 66.52% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.8673 | 86.73% |
| Skin irritation | - | 0.7839 | 78.39% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5324 | 53.24% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6325 | 63.25% |
| skin sensitisation | - | 0.8443 | 84.43% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8841 | 88.41% |
| Acute Oral Toxicity (c) | III | 0.5913 | 59.13% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.5902 | 59.02% |
| Thyroid receptor binding | + | 0.6456 | 64.56% |
| Glucocorticoid receptor binding | + | 0.6198 | 61.98% |
| Aromatase binding | + | 0.7149 | 71.49% |
| PPAR gamma | + | 0.5271 | 52.71% |
| Honey bee toxicity | - | 0.9417 | 94.17% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6376 | 63.76% |
| Fish aquatic toxicity | + | 0.9704 | 97.04% |
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 | 98.67% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.70% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.54% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.12% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.91% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.15% | 96.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 91.04% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.96% | 95.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.21% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.10% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.73% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.53% | 95.50% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 89.24% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.34% | 92.62% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.71% | 87.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.75% | 83.82% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.54% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.52% | 99.23% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.12% | 95.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.04% | 90.20% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.80% | 93.04% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.73% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.21% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589524 |
| LOTUS | LTS0217962 |
| wikiData | Q104166759 |