Karnamicin A3
| Internal ID | 79e8f1d0-f7c9-4e0b-9f29-c0af830c12d3 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxamides |
| IUPAC Name | 6-[2-(1,5-dihydroxy-5-methylhexyl)-1,3-thiazol-4-yl]-3-hydroxy-4,5-dimethoxypyridine-2-carboxamide |
| SMILES (Canonical) | CC(C)(CCCC(C1=NC(=CS1)C2=C(C(=C(C(=N2)C(=O)N)O)OC)OC)O)O |
| SMILES (Isomeric) | CC(C)(CCCC(C1=NC(=CS1)C2=C(C(=C(C(=N2)C(=O)N)O)OC)OC)O)O |
| InChI | InChI=1S/C18H25N3O6S/c1-18(2,25)7-5-6-10(22)17-20-9(8-28-17)11-14(26-3)15(27-4)13(23)12(21-11)16(19)24/h8,10,22-23,25H,5-7H2,1-4H3,(H2,19,24) |
| InChI Key | SLGIYKKQFKFKME-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H25N3O6S |
| Molecular Weight | 411.50 g/mol |
| Exact Mass | 411.14640670 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| 6-[2-(1,5-dihydroxy-5-methylhexyl)-1,3-thiazol-4-yl]-3-hydroxy-4,5-dimethoxypyridine-2-carboxamide |
| 6-(2-(1,5-dihydroxy-5-methylhexyl)-1,3-thiazol-4-yl)-3-hydroxy-4,5-dimethoxypyridine-2-carboxamide |
| 6-(2-(1,5-Dihydroxy-5-methylhexyl)-1,3-thiazol-4-yl)-3-hydroxy-4,5-dimethoxypyridine-2-carboximidate |
| 6-[2-(1,5-Dihydroxy-5-methylhexyl)-1,3-thiazol-4-yl]-3-hydroxy-4,5-dimethoxypyridine-2-carboximidate |
| RefChem:150983 |
| (-)-6-[2-(1,5-Dihydroxy-5-methylhexyl)-4-thiazolyl]-3-hydroxy-4,5-dimethoxy-2-pyridinecarboxamide |
| 122535-50-6 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7369 | 73.69% |
| Caco-2 | - | 0.7162 | 71.62% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6196 | 61.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9131 | 91.31% |
| OATP1B3 inhibitior | + | 0.9326 | 93.26% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9133 | 91.33% |
| BSEP inhibitior | - | 0.7127 | 71.27% |
| P-glycoprotein inhibitior | - | 0.7358 | 73.58% |
| P-glycoprotein substrate | - | 0.5447 | 54.47% |
| CYP3A4 substrate | + | 0.5936 | 59.36% |
| CYP2C9 substrate | - | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.8567 | 85.67% |
| CYP3A4 inhibition | - | 0.6187 | 61.87% |
| CYP2C9 inhibition | - | 0.7574 | 75.74% |
| CYP2C19 inhibition | - | 0.6325 | 63.25% |
| CYP2D6 inhibition | - | 0.8815 | 88.15% |
| CYP1A2 inhibition | - | 0.6355 | 63.55% |
| CYP2C8 inhibition | + | 0.5104 | 51.04% |
| CYP inhibitory promiscuity | - | 0.5546 | 55.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6077 | 60.77% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9069 | 90.69% |
| Skin irritation | - | 0.7712 | 77.12% |
| Skin corrosion | - | 0.9165 | 91.65% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6188 | 61.88% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8335 | 83.35% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9536 | 95.36% |
| Acute Oral Toxicity (c) | III | 0.5852 | 58.52% |
| Estrogen receptor binding | + | 0.6940 | 69.40% |
| Androgen receptor binding | - | 0.5261 | 52.61% |
| Thyroid receptor binding | + | 0.7131 | 71.31% |
| Glucocorticoid receptor binding | + | 0.7955 | 79.55% |
| Aromatase binding | + | 0.7678 | 76.78% |
| PPAR gamma | + | 0.6552 | 65.52% |
| Honey bee toxicity | - | 0.8922 | 89.22% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.4615 | 46.15% |
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 | 98.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.59% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.84% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.82% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.28% | 98.95% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 90.06% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.26% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.44% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.21% | 86.33% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.84% | 92.68% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.56% | 94.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.41% | 97.53% |
| CHEMBL290 | Q13370 | Phosphodiesterase 3B | 82.18% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.38% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14837681 |
| LOTUS | LTS0079608 |
| wikiData | Q77497691 |