Karnamicin B1
| Internal ID | 64faeef3-8b3c-4c73-8655-ac9afda663b4 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxamides |
| IUPAC Name | 3-hydroxy-4,5-dimethoxy-6-[2-(4-oxopentyl)-1,3-thiazol-4-yl]pyridine-2-carboxamide |
| SMILES (Canonical) | CC(=O)CCCC1=NC(=CS1)C2=C(C(=C(C(=N2)C(=O)N)O)OC)OC |
| SMILES (Isomeric) | CC(=O)CCCC1=NC(=CS1)C2=C(C(=C(C(=N2)C(=O)N)O)OC)OC |
| InChI | InChI=1S/C16H19N3O5S/c1-8(20)5-4-6-10-18-9(7-25-10)11-14(23-2)15(24-3)13(21)12(19-11)16(17)22/h7,21H,4-6H2,1-3H3,(H2,17,22) |
| InChI Key | YHUKJOZKFWSOQJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H19N3O5S |
| Molecular Weight | 365.40 g/mol |
| Exact Mass | 365.10454189 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.94 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| Karnamicin B1 |
| 3-hydroxy-4,5-dimethoxy-6-[2-(4-oxopentyl)-1,3-thiazol-4-yl]pyridine-2-carboxamide |
| 3-Hydroxy-4,5-dimethoxy-6-[2-(4-oxopentyl)-4-thiazolyl]-2-pyridinecarboxamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6989 | 69.89% |
| Caco-2 | - | 0.7318 | 73.18% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6706 | 67.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9198 | 91.98% |
| OATP1B3 inhibitior | + | 0.9240 | 92.40% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | - | 0.5261 | 52.61% |
| P-glycoprotein inhibitior | - | 0.7707 | 77.07% |
| P-glycoprotein substrate | - | 0.6031 | 60.31% |
| CYP3A4 substrate | + | 0.5615 | 56.15% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8606 | 86.06% |
| CYP3A4 inhibition | - | 0.7686 | 76.86% |
| CYP2C9 inhibition | - | 0.7377 | 73.77% |
| CYP2C19 inhibition | - | 0.6786 | 67.86% |
| CYP2D6 inhibition | - | 0.9050 | 90.50% |
| CYP1A2 inhibition | - | 0.7229 | 72.29% |
| CYP2C8 inhibition | + | 0.6451 | 64.51% |
| CYP inhibitory promiscuity | - | 0.6936 | 69.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9211 | 92.11% |
| Carcinogenicity (trinary) | Non-required | 0.6335 | 63.35% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9175 | 91.75% |
| Skin irritation | - | 0.7905 | 79.05% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6697 | 66.97% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5069 | 50.69% |
| skin sensitisation | - | 0.8528 | 85.28% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.9188 | 91.88% |
| Acute Oral Toxicity (c) | III | 0.6069 | 60.69% |
| Estrogen receptor binding | + | 0.6655 | 66.55% |
| Androgen receptor binding | - | 0.6138 | 61.38% |
| Thyroid receptor binding | + | 0.6459 | 64.59% |
| Glucocorticoid receptor binding | + | 0.7624 | 76.24% |
| Aromatase binding | + | 0.6625 | 66.25% |
| PPAR gamma | + | 0.7220 | 72.20% |
| Honey bee toxicity | - | 0.9003 | 90.03% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.5853 | 58.53% |
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 | 98.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.83% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.63% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.05% | 86.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 92.45% | 97.53% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.03% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.68% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.03% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.29% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.95% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.67% | 95.50% |
| CHEMBL290 | Q13370 | Phosphodiesterase 3B | 82.44% | 94.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.98% | 85.30% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9976081 |
| LOTUS | LTS0095185 |
| wikiData | Q77376152 |