Karnamicin B2
| Internal ID | 6520225c-473d-4f7e-b889-ea33c6d04e8c |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxamides |
| IUPAC Name | 3-hydroxy-6-[2-(4-hydroxypentyl)-1,3-thiazol-4-yl]-4,5-dimethoxypyridine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H21N3O5S/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/h7-8,20-21H,4-6H2,1-3H3,(H2,17,22) |
| InChI Key | QQDOGBLWDPUNRM-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 | 1.70 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| Karnamicin B2 |
| 3-hydroxy-6-[2-(4-hydroxypentyl)-1,3-thiazol-4-yl]-4,5-dimethoxypyridine-2-carboxamide |
| 3-Hydroxy-6-[2-(4-hydroxypentyl)-4-thiazolyl]-4,5-dimethoxy-2-pyridinecarboxamide |
| SCHEMBL10363589 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7414 | 74.14% |
| Caco-2 | - | 0.6770 | 67.70% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6106 | 61.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9162 | 91.62% |
| OATP1B3 inhibitior | + | 0.9282 | 92.82% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8883 | 88.83% |
| BSEP inhibitior | - | 0.6329 | 63.29% |
| P-glycoprotein inhibitior | - | 0.8447 | 84.47% |
| P-glycoprotein substrate | - | 0.5462 | 54.62% |
| CYP3A4 substrate | + | 0.5825 | 58.25% |
| CYP2C9 substrate | - | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.8506 | 85.06% |
| CYP3A4 inhibition | - | 0.7374 | 73.74% |
| CYP2C9 inhibition | - | 0.7782 | 77.82% |
| CYP2C19 inhibition | - | 0.6547 | 65.47% |
| CYP2D6 inhibition | - | 0.8857 | 88.57% |
| CYP1A2 inhibition | - | 0.5966 | 59.66% |
| CYP2C8 inhibition | - | 0.5644 | 56.44% |
| CYP inhibitory promiscuity | + | 0.5398 | 53.98% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6221 | 62.21% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9112 | 91.12% |
| Skin irritation | - | 0.7759 | 77.59% |
| Skin corrosion | - | 0.9214 | 92.14% |
| Ames mutagenesis | - | 0.5582 | 55.82% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6375 | 63.75% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6319 | 63.19% |
| skin sensitisation | - | 0.8498 | 84.98% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9408 | 94.08% |
| Acute Oral Toxicity (c) | III | 0.5853 | 58.53% |
| Estrogen receptor binding | + | 0.6584 | 65.84% |
| Androgen receptor binding | - | 0.5415 | 54.15% |
| Thyroid receptor binding | + | 0.7432 | 74.32% |
| Glucocorticoid receptor binding | + | 0.7806 | 78.06% |
| Aromatase binding | + | 0.6947 | 69.47% |
| PPAR gamma | + | 0.6745 | 67.45% |
| Honey bee toxicity | - | 0.9048 | 90.48% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.6562 | 65.62% |
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 | 98.83% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.05% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.83% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.62% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.71% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.00% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.82% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.78% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.42% | 95.50% |
| CHEMBL290 | Q13370 | Phosphodiesterase 3B | 86.81% | 94.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.17% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.03% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.83% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.28% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.18% | 99.15% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.73% | 93.03% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.70% | 87.45% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.95% | 95.00% |
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 | 14837682 |
| LOTUS | LTS0211385 |
| wikiData | Q77381235 |