Karnamicin B3
| Internal ID | 2569e72e-3a64-42ab-bc6f-c89705832c4d |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxamides |
| IUPAC Name | 3-hydroxy-6-[2-(4-hydroxy-4-methylpentyl)-1,3-thiazol-4-yl]-4,5-dimethoxypyridine-2-carboxamide |
| SMILES (Canonical) | CC(C)(CCCC1=NC(=CS1)C2=C(C(=C(C(=N2)C(=O)N)O)OC)OC)O |
| SMILES (Isomeric) | CC(C)(CCCC1=NC(=CS1)C2=C(C(=C(C(=N2)C(=O)N)O)OC)OC)O |
| InChI | InChI=1S/C17H23N3O5S/c1-17(2,23)7-5-6-10-19-9(8-26-10)11-14(24-3)15(25-4)13(21)12(20-11)16(18)22/h8,21,23H,5-7H2,1-4H3,(H2,18,22) |
| InChI Key | FXLGBQXGWFMNGL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H23N3O5S |
| Molecular Weight | 381.40 g/mol |
| Exact Mass | 381.13584202 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| 3-hydroxy-6-[2-(4-hydroxy-4-methylpentyl)-1,3-thiazol-4-yl]-4,5-dimethoxypyridine-2-carboxamide |
| 3-hydroxy-6-(2-(4-hydroxy-4-methylpentyl)-1,3-thiazol-4-yl)-4,5-dimethoxypyridine-2-carboxamide |
| 3-Hydroxy-6-(2-(4-hydroxy-4-methylpentyl)-1,3-thiazol-4-yl)-4,5-dimethoxypyridine-2-carboximidate |
| 3-Hydroxy-6-[2-(4-hydroxy-4-methylpentyl)-1,3-thiazol-4-yl]-4,5-dimethoxypyridine-2-carboximidate |
| RefChem:150986 |
| 3-Hydroxy-6-[2-(4-hydroxy-4-methylpentyl)-4-thiazolyl]-4,5-dimethoxy-2-pyridinecarboxamide |
| 122535-53-9 |
| CHEBI:221047 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7938 | 79.38% |
| Caco-2 | - | 0.6420 | 64.20% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6027 | 60.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9009 | 90.09% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8633 | 86.33% |
| BSEP inhibitior | - | 0.4817 | 48.17% |
| P-glycoprotein inhibitior | - | 0.8187 | 81.87% |
| P-glycoprotein substrate | - | 0.5985 | 59.85% |
| CYP3A4 substrate | + | 0.5822 | 58.22% |
| CYP2C9 substrate | - | 0.6022 | 60.22% |
| CYP2D6 substrate | - | 0.8686 | 86.86% |
| CYP3A4 inhibition | - | 0.7181 | 71.81% |
| CYP2C9 inhibition | - | 0.7667 | 76.67% |
| CYP2C19 inhibition | - | 0.6411 | 64.11% |
| CYP2D6 inhibition | - | 0.8735 | 87.35% |
| CYP1A2 inhibition | - | 0.6635 | 66.35% |
| CYP2C8 inhibition | + | 0.6676 | 66.76% |
| CYP inhibitory promiscuity | - | 0.5377 | 53.77% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6130 | 61.30% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.8405 | 84.05% |
| Skin irritation | - | 0.7695 | 76.95% |
| Skin corrosion | - | 0.9147 | 91.47% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6944 | 69.44% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8344 | 83.44% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9345 | 93.45% |
| Acute Oral Toxicity (c) | III | 0.5785 | 57.85% |
| Estrogen receptor binding | + | 0.6537 | 65.37% |
| Androgen receptor binding | - | 0.5420 | 54.20% |
| Thyroid receptor binding | + | 0.7305 | 73.05% |
| Glucocorticoid receptor binding | + | 0.7549 | 75.49% |
| Aromatase binding | + | 0.7679 | 76.79% |
| PPAR gamma | + | 0.7105 | 71.05% |
| Honey bee toxicity | - | 0.9115 | 91.15% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.5139 | 51.39% |
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 | 98.15% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.98% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.94% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.65% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.45% | 94.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 88.92% | 97.53% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.98% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.08% | 85.14% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.72% | 92.68% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.19% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.44% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.25% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 14837683 |
| LOTUS | LTS0149899 |
| wikiData | Q77505186 |