Karnamicin A2
| Internal ID | 8e8b8748-91ff-4523-b7e7-36cceeb5add2 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxamides |
| IUPAC Name | 6-[2-(1,4-dihydroxy-4-methylpentyl)-1,3-thiazol-4-yl]-3-hydroxy-4,5-dimethoxypyridine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H23N3O6S/c1-17(2,24)6-5-9(21)16-19-8(7-27-16)10-13(25-3)14(26-4)12(22)11(20-10)15(18)23/h7,9,21-22,24H,5-6H2,1-4H3,(H2,18,23) |
| InChI Key | XOGKIJDMWFVEFA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H23N3O6S |
| Molecular Weight | 397.40 g/mol |
| Exact Mass | 397.13075664 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| Karnamicin A2 |
| (-)-6-[2-(1,4-Dihydroxy-4-methylpentyl)-4-thiazolyl]-3-hydroxy-4,5-dimethoxy-2-pyridinecarboxamide |
| 6-[2-(1,4-dihydroxy-4-methylpentyl)-1,3-thiazol-4-yl]-3-hydroxy-4,5-dimethoxypyridine-2-carboxamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8660 | 86.60% |
| Caco-2 | - | 0.6948 | 69.48% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6497 | 64.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9144 | 91.44% |
| OATP1B3 inhibitior | + | 0.9334 | 93.34% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9133 | 91.33% |
| BSEP inhibitior | + | 0.6004 | 60.04% |
| P-glycoprotein inhibitior | - | 0.7927 | 79.27% |
| P-glycoprotein substrate | - | 0.6137 | 61.37% |
| CYP3A4 substrate | + | 0.5772 | 57.72% |
| CYP2C9 substrate | - | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.8567 | 85.67% |
| CYP3A4 inhibition | - | 0.6819 | 68.19% |
| CYP2C9 inhibition | - | 0.7923 | 79.23% |
| CYP2C19 inhibition | - | 0.6657 | 66.57% |
| CYP2D6 inhibition | - | 0.8885 | 88.85% |
| CYP1A2 inhibition | - | 0.6777 | 67.77% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7106 | 71.06% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6179 | 61.79% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9098 | 90.98% |
| Skin irritation | - | 0.7748 | 77.48% |
| Skin corrosion | - | 0.9198 | 91.98% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6073 | 60.73% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8305 | 83.05% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.9396 | 93.96% |
| Acute Oral Toxicity (c) | III | 0.5913 | 59.13% |
| Estrogen receptor binding | + | 0.6244 | 62.44% |
| Androgen receptor binding | - | 0.5486 | 54.86% |
| Thyroid receptor binding | + | 0.6604 | 66.04% |
| Glucocorticoid receptor binding | + | 0.7527 | 75.27% |
| Aromatase binding | + | 0.7455 | 74.55% |
| PPAR gamma | + | 0.6607 | 66.07% |
| Honey bee toxicity | - | 0.8567 | 85.67% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.5378 | 53.78% |
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 | 98.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.20% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.88% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.78% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.11% | 98.95% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 89.99% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.27% | 96.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.06% | 92.68% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.81% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.30% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.40% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.71% | 99.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.41% | 100.00% |
| CHEMBL290 | Q13370 | Phosphodiesterase 3B | 80.81% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.64% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14837680 |
| LOTUS | LTS0157829 |
| wikiData | Q75063050 |