Karnamicin D1
| Internal ID | 02035694-9179-4bc0-a42b-5b3e2baf6a06 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxamides |
| IUPAC Name | 3-hydroxy-6-[2-(5-hydroxy-5-methylhexyl)-1,3-thiazol-4-yl]-4,5-dimethoxypyridine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H25N3O5S/c1-18(2,24)8-6-5-7-11-20-10(9-27-11)12-15(25-3)16(26-4)14(22)13(21-12)17(19)23/h9,22,24H,5-8H2,1-4H3,(H2,19,23) |
| InChI Key | CLFWTCAKLHHGGO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H25N3O5S |
| Molecular Weight | 395.50 g/mol |
| Exact Mass | 395.15149208 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.51 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| 3-hydroxy-6-[2-(5-hydroxy-5-methylhexyl)-1,3-thiazol-4-yl]-4,5-dimethoxypyridine-2-carboxamide |
| 3-hydroxy-6-(2-(5-hydroxy-5-methylhexyl)-1,3-thiazol-4-yl)-4,5-dimethoxypyridine-2-carboxamide |
| 3-Hydroxy-6-(2-(5-hydroxy-5-methylhexyl)-1,3-thiazol-4-yl)-4,5-dimethoxypyridine-2-carboximidate |
| 3-Hydroxy-6-[2-(5-hydroxy-5-methylhexyl)-1,3-thiazol-4-yl]-4,5-dimethoxypyridine-2-carboximidate |
| RefChem:150992 |
| 3-Hydroxy-6-[2-(5-hydroxy-5-methylhexyl)-4-thiazolyl]-4,5-dimethoxy-2-pyridinecarboxamide |
| 122535-59-5 |
| CHEBI:210082 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8152 | 81.52% |
| Caco-2 | - | 0.7050 | 70.50% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6348 | 63.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9025 | 90.25% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8383 | 83.83% |
| BSEP inhibitior | - | 0.7889 | 78.89% |
| P-glycoprotein inhibitior | - | 0.7685 | 76.85% |
| P-glycoprotein substrate | - | 0.5664 | 56.64% |
| CYP3A4 substrate | + | 0.5997 | 59.97% |
| CYP2C9 substrate | - | 0.6022 | 60.22% |
| CYP2D6 substrate | - | 0.8686 | 86.86% |
| CYP3A4 inhibition | - | 0.7358 | 73.58% |
| CYP2C9 inhibition | - | 0.7762 | 77.62% |
| CYP2C19 inhibition | - | 0.6342 | 63.42% |
| CYP2D6 inhibition | - | 0.8583 | 85.83% |
| CYP1A2 inhibition | - | 0.6514 | 65.14% |
| CYP2C8 inhibition | + | 0.6831 | 68.31% |
| CYP inhibitory promiscuity | - | 0.5848 | 58.48% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6161 | 61.61% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9083 | 90.83% |
| Skin irritation | - | 0.7675 | 76.75% |
| Skin corrosion | - | 0.9154 | 91.54% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7000 | 70.00% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8363 | 83.63% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9259 | 92.59% |
| Acute Oral Toxicity (c) | III | 0.5886 | 58.86% |
| Estrogen receptor binding | + | 0.7385 | 73.85% |
| Androgen receptor binding | - | 0.5141 | 51.41% |
| Thyroid receptor binding | + | 0.7182 | 71.82% |
| Glucocorticoid receptor binding | + | 0.7742 | 77.42% |
| Aromatase binding | + | 0.7962 | 79.62% |
| PPAR gamma | + | 0.7186 | 71.86% |
| Honey bee toxicity | - | 0.9042 | 90.42% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.6835 | 68.35% |
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 | 98.08% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.24% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.61% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.63% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.81% | 94.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 88.76% | 97.53% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.69% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.62% | 85.14% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.19% | 92.68% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.77% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.31% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.09% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.25% | 93.56% |
| CHEMBL290 | Q13370 | Phosphodiesterase 3B | 81.19% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.32% | 92.62% |
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 | 14837689 |
| LOTUS | LTS0143217 |
| wikiData | Q104963361 |