Nocazine E
| Internal ID | 65890896-0b9e-4a56-a609-c8cd6c939924 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (6Z)-3-benzyl-6-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18N2O3/c1-24-15-9-7-14(8-10-15)12-17-19(23)20-16(18(22)21-17)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,20,23)(H,21,22)/b17-12- |
| InChI Key | VSGYZCLJYOYJLO-ATVHPVEESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H18N2O3 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.13174244 g/mol |
| Topological Polar Surface Area (TPSA) | 67.40 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 1.89 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | + | 0.6667 | 66.67% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8264 | 82.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8983 | 89.83% |
| OATP1B3 inhibitior | + | 0.9482 | 94.82% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8284 | 82.84% |
| BSEP inhibitior | + | 0.8632 | 86.32% |
| P-glycoprotein inhibitior | - | 0.6472 | 64.72% |
| P-glycoprotein substrate | - | 0.7327 | 73.27% |
| CYP3A4 substrate | + | 0.5708 | 57.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8078 | 80.78% |
| CYP3A4 inhibition | + | 0.6140 | 61.40% |
| CYP2C9 inhibition | - | 0.7098 | 70.98% |
| CYP2C19 inhibition | - | 0.5620 | 56.20% |
| CYP2D6 inhibition | - | 0.9095 | 90.95% |
| CYP1A2 inhibition | - | 0.8043 | 80.43% |
| CYP2C8 inhibition | + | 0.5170 | 51.70% |
| CYP inhibitory promiscuity | + | 0.5755 | 57.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7746 | 77.46% |
| Carcinogenicity (trinary) | Non-required | 0.6250 | 62.50% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9341 | 93.41% |
| Skin irritation | - | 0.8238 | 82.38% |
| Skin corrosion | - | 0.9562 | 95.62% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8352 | 83.52% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5394 | 53.94% |
| skin sensitisation | - | 0.8990 | 89.90% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5414 | 54.14% |
| Acute Oral Toxicity (c) | III | 0.7066 | 70.66% |
| Estrogen receptor binding | + | 0.6994 | 69.94% |
| Androgen receptor binding | + | 0.8579 | 85.79% |
| Thyroid receptor binding | - | 0.6672 | 66.72% |
| Glucocorticoid receptor binding | + | 0.6777 | 67.77% |
| Aromatase binding | + | 0.7258 | 72.58% |
| PPAR gamma | + | 0.6199 | 61.99% |
| Honey bee toxicity | - | 0.8657 | 86.57% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.4097 | 40.97% |
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 | 97.28% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.62% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.41% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.86% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.96% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.83% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.71% | 86.33% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 86.69% | 92.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.54% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.18% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.79% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.82% | 97.64% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.96% | 95.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.81% | 91.07% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.62% | 94.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.57% | 93.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.43% | 83.82% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.99% | 91.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.64% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.39% | 90.00% |
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 | 71551562 |
| LOTUS | LTS0146811 |
| wikiData | Q77373444 |