Dipyrimicin B
| Internal ID | dbe33751-820a-4ab1-b962-13217de1bace |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Bipyridines and oligopyridines |
| IUPAC Name | 5-hydroxy-4-methoxy-6-pyridin-2-ylpyridine-2-carboxamide |
| SMILES (Canonical) | COC1=CC(=NC(=C1O)C2=CC=CC=N2)C(=O)N |
| SMILES (Isomeric) | COC1=CC(=NC(=C1O)C2=CC=CC=N2)C(=O)N |
| InChI | InChI=1S/C12H11N3O3/c1-18-9-6-8(12(13)17)15-10(11(9)16)7-4-2-3-5-14-7/h2-6,16H,1H3,(H2,13,17) |
| InChI Key | CTNBJOXYBJWTBJ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H11N3O3 |
| Molecular Weight | 245.23 g/mol |
| Exact Mass | 245.08004122 g/mol |
| Topological Polar Surface Area (TPSA) | 98.30 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.96 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 5-hydroxy-4-methoxy-6-pyridin-2-ylpyridine-2-carboxamide |
| RefChem:920443 |
| CHEBI:226729 |
| NCGC00380939-01 |
| NCGC00380939-01_C12H11N3O3_[2,2'-Bipyridine]-6-carboxamide, 3-hydroxy-4-methoxy- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | - | 0.5634 | 56.34% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8921 | 89.21% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.9636 | 96.36% |
| OATP1B3 inhibitior | + | 0.9532 | 95.32% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5716 | 57.16% |
| P-glycoprotein inhibitior | - | 0.8527 | 85.27% |
| P-glycoprotein substrate | - | 0.6212 | 62.12% |
| CYP3A4 substrate | - | 0.5330 | 53.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8770 | 87.70% |
| CYP3A4 inhibition | - | 0.8005 | 80.05% |
| CYP2C9 inhibition | - | 0.8840 | 88.40% |
| CYP2C19 inhibition | - | 0.5890 | 58.90% |
| CYP2D6 inhibition | - | 0.9370 | 93.70% |
| CYP1A2 inhibition | + | 0.6103 | 61.03% |
| CYP2C8 inhibition | + | 0.7209 | 72.09% |
| CYP inhibitory promiscuity | - | 0.6257 | 62.57% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8911 | 89.11% |
| Carcinogenicity (trinary) | Non-required | 0.5958 | 59.58% |
| Eye corrosion | - | 0.9953 | 99.53% |
| Eye irritation | + | 0.5817 | 58.17% |
| Skin irritation | - | 0.8770 | 87.70% |
| Skin corrosion | - | 0.9601 | 96.01% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7895 | 78.95% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6949 | 69.49% |
| skin sensitisation | - | 0.9351 | 93.51% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7463 | 74.63% |
| Acute Oral Toxicity (c) | III | 0.6175 | 61.75% |
| Estrogen receptor binding | + | 0.8533 | 85.33% |
| Androgen receptor binding | - | 0.5058 | 50.58% |
| Thyroid receptor binding | - | 0.5237 | 52.37% |
| Glucocorticoid receptor binding | + | 0.9332 | 93.32% |
| Aromatase binding | + | 0.8481 | 84.81% |
| PPAR gamma | + | 0.6079 | 60.79% |
| Honey bee toxicity | - | 0.9344 | 93.44% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7249 | 72.49% |
| Fish aquatic toxicity | - | 0.8945 | 89.45% |
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 | 97.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.37% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.73% | 86.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 95.68% | 97.53% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.57% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.31% | 85.14% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.19% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.55% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.32% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.60% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.50% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.90% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.58% | 93.10% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.33% | 96.67% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.19% | 100.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.94% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.58% | 99.23% |
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 | 136138299 |
| LOTUS | LTS0151841 |
| wikiData | Q103818019 |