Karnamicin C1
| Internal ID | 7521e738-079c-47c9-a786-7485f62e6ad9 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxamides |
| IUPAC Name | 3-hydroxy-6-[2-(3-hydroxypentyl)-1,3-thiazol-4-yl]-4,5-dimethoxypyridine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H21N3O5S/c1-4-8(20)5-6-10-18-9(7-25-10)11-14(23-2)15(24-3)13(21)12(19-11)16(17)22/h7-8,20-21H,4-6H2,1-3H3,(H2,17,22) |
| InChI Key | VTRWURYQXOBAMJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H21N3O5S |
| Molecular Weight | 367.40 g/mol |
| Exact Mass | 367.12019195 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| Karnamicin C1 |
| (+)-3-Hydroxy-6-[2-(3-hydroxypentyl)-4-thiazolyl]-4,5-dimethoxy-2-pyridinecarboxamide |
| 3-hydroxy-6-[2-(3-hydroxypentyl)-1,3-thiazol-4-yl]-4,5-dimethoxypyridine-2-carboxamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8862 | 88.62% |
| Caco-2 | - | 0.6094 | 60.94% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6897 | 68.97% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9030 | 90.30% |
| OATP1B3 inhibitior | + | 0.9263 | 92.63% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8633 | 86.33% |
| BSEP inhibitior | - | 0.5779 | 57.79% |
| P-glycoprotein inhibitior | - | 0.8504 | 85.04% |
| P-glycoprotein substrate | - | 0.5788 | 57.88% |
| CYP3A4 substrate | + | 0.5532 | 55.32% |
| CYP2C9 substrate | - | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.8506 | 85.06% |
| CYP3A4 inhibition | - | 0.7770 | 77.70% |
| CYP2C9 inhibition | - | 0.7768 | 77.68% |
| CYP2C19 inhibition | - | 0.6498 | 64.98% |
| CYP2D6 inhibition | - | 0.8675 | 86.75% |
| CYP1A2 inhibition | - | 0.5876 | 58.76% |
| CYP2C8 inhibition | + | 0.5249 | 52.49% |
| CYP inhibitory promiscuity | - | 0.5544 | 55.44% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6320 | 63.20% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9125 | 91.25% |
| Skin irritation | - | 0.7777 | 77.77% |
| Skin corrosion | - | 0.9230 | 92.30% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6119 | 61.19% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8431 | 84.31% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9459 | 94.59% |
| Acute Oral Toxicity (c) | III | 0.6020 | 60.20% |
| Estrogen receptor binding | + | 0.6108 | 61.08% |
| Androgen receptor binding | - | 0.4926 | 49.26% |
| Thyroid receptor binding | + | 0.7274 | 72.74% |
| Glucocorticoid receptor binding | + | 0.7568 | 75.68% |
| Aromatase binding | + | 0.6947 | 69.47% |
| PPAR gamma | + | 0.6271 | 62.71% |
| Honey bee toxicity | - | 0.8900 | 89.00% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.5846 | 58.46% |
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 | 98.94% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.66% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.96% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.64% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.65% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.76% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.20% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.65% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.72% | 95.50% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 84.73% | 95.39% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.89% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.86% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.97% | 90.71% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 81.22% | 97.88% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.23% | 98.75% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.10% | 97.53% |
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 | 14837684 |
| LOTUS | LTS0064338 |
| wikiData | Q77424186 |