Astepyrazinoxide
| Internal ID | 252d326c-5021-4ae9-95dc-35b5a02fdb2f |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 1-hydroxy-5-methoxy-3-methyl-6-[[7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]pyrazin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H23N3O3/c1-12(2)8-9-14-6-5-7-16-15(11-21-18(14)16)10-17-19(26-4)22-13(3)20(24)23(17)25/h5-8,11,21,25H,9-10H2,1-4H3 |
| InChI Key | DMNGMPUUTCDWTM-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H23N3O3 |
| Molecular Weight | 353.40 g/mol |
| Exact Mass | 353.17394160 g/mol |
| Topological Polar Surface Area (TPSA) | 77.90 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9684 | 96.84% |
| Caco-2 | + | 0.5579 | 55.79% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6446 | 64.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9143 | 91.43% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8495 | 84.95% |
| P-glycoprotein inhibitior | + | 0.6168 | 61.68% |
| P-glycoprotein substrate | - | 0.5872 | 58.72% |
| CYP3A4 substrate | + | 0.6574 | 65.74% |
| CYP2C9 substrate | - | 0.7952 | 79.52% |
| CYP2D6 substrate | - | 0.8386 | 83.86% |
| CYP3A4 inhibition | - | 0.5795 | 57.95% |
| CYP2C9 inhibition | - | 0.6671 | 66.71% |
| CYP2C19 inhibition | - | 0.5828 | 58.28% |
| CYP2D6 inhibition | - | 0.8059 | 80.59% |
| CYP1A2 inhibition | - | 0.5748 | 57.48% |
| CYP2C8 inhibition | - | 0.6280 | 62.80% |
| CYP inhibitory promiscuity | + | 0.7508 | 75.08% |
| UGT catelyzed | - | 0.6841 | 68.41% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5505 | 55.05% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.9455 | 94.55% |
| Skin irritation | - | 0.7812 | 78.12% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7290 | 72.90% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8429 | 84.29% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8430 | 84.30% |
| Nephrotoxicity | - | 0.7453 | 74.53% |
| Acute Oral Toxicity (c) | III | 0.5776 | 57.76% |
| Estrogen receptor binding | + | 0.9150 | 91.50% |
| Androgen receptor binding | - | 0.6503 | 65.03% |
| Thyroid receptor binding | + | 0.7636 | 76.36% |
| Glucocorticoid receptor binding | + | 0.7833 | 78.33% |
| Aromatase binding | + | 0.7367 | 73.67% |
| PPAR gamma | + | 0.8032 | 80.32% |
| Honey bee toxicity | - | 0.8072 | 80.72% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9491 | 94.91% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.49% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.24% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.17% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.61% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.24% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.12% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.85% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.56% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.49% | 94.73% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 87.87% | 96.39% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 87.39% | 95.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.34% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.70% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.19% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.73% | 91.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.19% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.68% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.48% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.76% | 96.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.28% | 95.56% |
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 | 10942157 |
| LOTUS | LTS0177835 |
| wikiData | Q103818519 |