Streptopyrazinone A
| Internal ID | 104ab1d1-bd98-412b-bf63-954dabfc4cc3 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | N-[3-[5-(2-methylpropyl)-6-oxo-1H-pyrazin-2-yl]propyl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H21N3O2/c1-9(2)7-12-13(18)16-11(8-15-12)5-4-6-14-10(3)17/h8-9H,4-7H2,1-3H3,(H,14,17)(H,16,18) |
| InChI Key | KGKQCUJAKSCORJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H21N3O2 |
| Molecular Weight | 251.32 g/mol |
| Exact Mass | 251.16337692 g/mol |
| Topological Polar Surface Area (TPSA) | 70.60 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.04 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| N-[3-[5-(2-methylpropyl)-6-oxo-1H-pyrazin-2-yl]propyl]acetamide |
| N-(3-(5-(2-methylpropyl)-6-oxo-1H-pyrazin-2-yl)propyl)acetamide |
| RefChem:185972 |
| CHEBI:211286 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | - | 0.7109 | 71.09% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5627 | 56.27% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.8921 | 89.21% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.8609 | 86.09% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6025 | 60.25% |
| P-glycoprotein inhibitior | - | 0.9386 | 93.86% |
| P-glycoprotein substrate | + | 0.6339 | 63.39% |
| CYP3A4 substrate | - | 0.5291 | 52.91% |
| CYP2C9 substrate | - | 0.7826 | 78.26% |
| CYP2D6 substrate | - | 0.8868 | 88.68% |
| CYP3A4 inhibition | - | 0.9321 | 93.21% |
| CYP2C9 inhibition | - | 0.9145 | 91.45% |
| CYP2C19 inhibition | - | 0.8129 | 81.29% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.6881 | 68.81% |
| CYP2C8 inhibition | - | 0.9375 | 93.75% |
| CYP inhibitory promiscuity | - | 0.9293 | 92.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6804 | 68.04% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9740 | 97.40% |
| Skin irritation | - | 0.7703 | 77.03% |
| Skin corrosion | - | 0.9064 | 90.64% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4285 | 42.85% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8666 | 86.66% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7812 | 78.12% |
| Acute Oral Toxicity (c) | III | 0.6538 | 65.38% |
| Estrogen receptor binding | - | 0.8481 | 84.81% |
| Androgen receptor binding | - | 0.7312 | 73.12% |
| Thyroid receptor binding | + | 0.5488 | 54.88% |
| Glucocorticoid receptor binding | - | 0.6278 | 62.78% |
| Aromatase binding | - | 0.7775 | 77.75% |
| PPAR gamma | - | 0.6171 | 61.71% |
| Honey bee toxicity | - | 0.9458 | 94.58% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.6949 | 69.49% |
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 | 97.28% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.15% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.20% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.41% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.44% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.33% | 98.59% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.83% | 98.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.53% | 89.34% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.44% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.44% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.34% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.56% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.50% | 97.21% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.17% | 81.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.99% | 90.08% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.92% | 94.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.80% | 94.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.18% | 96.90% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.00% | 92.29% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.64% | 95.50% |
| CHEMBL4296013 | Q5VWK5 | Interleukin-23 receptor | 81.08% | 88.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.77% | 90.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.12% | 87.45% |
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 | 139590252 |
| LOTUS | LTS0084453 |
| wikiData | Q104170262 |