Streptopyrazinone C
| Internal ID | 44c42c76-82b0-4658-b90c-0e3416bd1931 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | N-[4-[5-[(2R)-butan-2-yl]-6-oxo-1H-pyrazin-2-yl]butyl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H23N3O2/c1-4-10(2)13-14(19)17-12(9-16-13)7-5-6-8-15-11(3)18/h9-10H,4-8H2,1-3H3,(H,15,18)(H,17,19)/t10-/m1/s1 |
| InChI Key | QTZAJISIBYXRKG-SNVBAGLBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H23N3O2 |
| Molecular Weight | 265.35 g/mol |
| Exact Mass | 265.17902698 g/mol |
| Topological Polar Surface Area (TPSA) | 70.60 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.6815 | 68.15% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5865 | 58.65% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8923 | 89.23% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.8609 | 86.09% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5611 | 56.11% |
| P-glycoprotein inhibitior | - | 0.9067 | 90.67% |
| P-glycoprotein substrate | + | 0.5431 | 54.31% |
| CYP3A4 substrate | - | 0.5324 | 53.24% |
| CYP2C9 substrate | - | 0.7826 | 78.26% |
| CYP2D6 substrate | - | 0.8868 | 88.68% |
| CYP3A4 inhibition | - | 0.8682 | 86.82% |
| CYP2C9 inhibition | - | 0.9072 | 90.72% |
| CYP2C19 inhibition | - | 0.7834 | 78.34% |
| CYP2D6 inhibition | - | 0.9128 | 91.28% |
| CYP1A2 inhibition | - | 0.6180 | 61.80% |
| CYP2C8 inhibition | - | 0.9321 | 93.21% |
| CYP inhibitory promiscuity | - | 0.9219 | 92.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6842 | 68.42% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9856 | 98.56% |
| Skin irritation | - | 0.7760 | 77.60% |
| Skin corrosion | - | 0.9181 | 91.81% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4831 | 48.31% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8816 | 88.16% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7456 | 74.56% |
| Acute Oral Toxicity (c) | III | 0.6517 | 65.17% |
| Estrogen receptor binding | - | 0.8028 | 80.28% |
| Androgen receptor binding | - | 0.7731 | 77.31% |
| Thyroid receptor binding | + | 0.5702 | 57.02% |
| Glucocorticoid receptor binding | - | 0.6141 | 61.41% |
| Aromatase binding | - | 0.8138 | 81.38% |
| PPAR gamma | - | 0.7201 | 72.01% |
| Honey bee toxicity | - | 0.9676 | 96.76% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.4614 | 46.14% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.93% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.76% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 96.06% | 98.59% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.62% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.67% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.18% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.59% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.01% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.90% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.92% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.60% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.26% | 89.34% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.17% | 97.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.05% | 94.00% |
| CHEMBL4296013 | Q5VWK5 | Interleukin-23 receptor | 86.20% | 88.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.68% | 90.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.61% | 96.90% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.19% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.52% | 96.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.14% | 95.71% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.00% | 81.11% |
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 | 139590254 |
| LOTUS | LTS0009351 |
| wikiData | Q105227995 |