6-[(4-Methoxyphenyl)methyl]-1-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione
| Internal ID | 86bf62ea-5777-4e29-98a0-d311be7786e8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 6-[(4-methoxyphenyl)methyl]-1-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30N2O4/c1-17(2)13-14-31-21-11-7-18(8-12-21)15-22-25(29)27(3)23(24(28)26-22)16-19-5-9-20(30-4)10-6-19/h5-13,22-23H,14-16H2,1-4H3,(H,26,28) |
| InChI Key | JITDHMNQRKIKJY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30N2O4 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.22055744 g/mol |
| Topological Polar Surface Area (TPSA) | 67.90 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.15 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 6-[(4-Methoxyphenyl)methyl]-1-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6-4-methoxyphenylmethyl-1-methyl-3-4-3-methylbut-2-enoxyphenylmethylpiperazine-25-dione.jpg "2D Structure of 6-[(4-Methoxyphenyl)methyl]-1-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9770 | 97.70% |
| Caco-2 | + | 0.4900 | 49.00% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5596 | 55.96% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8986 | 89.86% |
| OATP1B3 inhibitior | + | 0.9280 | 92.80% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7899 | 78.99% |
| BSEP inhibitior | + | 0.9809 | 98.09% |
| P-glycoprotein inhibitior | + | 0.8749 | 87.49% |
| P-glycoprotein substrate | + | 0.5103 | 51.03% |
| CYP3A4 substrate | + | 0.6467 | 64.67% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8020 | 80.20% |
| CYP3A4 inhibition | + | 0.5257 | 52.57% |
| CYP2C9 inhibition | - | 0.7497 | 74.97% |
| CYP2C19 inhibition | - | 0.6466 | 64.66% |
| CYP2D6 inhibition | - | 0.8683 | 86.83% |
| CYP1A2 inhibition | - | 0.6581 | 65.81% |
| CYP2C8 inhibition | - | 0.6418 | 64.18% |
| CYP inhibitory promiscuity | - | 0.6570 | 65.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8030 | 80.30% |
| Carcinogenicity (trinary) | Non-required | 0.6419 | 64.19% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9808 | 98.08% |
| Skin irritation | - | 0.7859 | 78.59% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8946 | 89.46% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5785 | 57.85% |
| skin sensitisation | - | 0.8872 | 88.72% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7520 | 75.20% |
| Acute Oral Toxicity (c) | III | 0.6934 | 69.34% |
| Estrogen receptor binding | + | 0.7242 | 72.42% |
| Androgen receptor binding | + | 0.7720 | 77.20% |
| Thyroid receptor binding | + | 0.6175 | 61.75% |
| Glucocorticoid receptor binding | + | 0.7743 | 77.43% |
| Aromatase binding | + | 0.5564 | 55.64% |
| PPAR gamma | + | 0.6728 | 67.28% |
| Honey bee toxicity | - | 0.8824 | 88.24% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9129 | 91.29% |
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 | 97.83% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.49% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.68% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.58% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.25% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.65% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.94% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.42% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.86% | 91.11% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.78% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.77% | 99.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.13% | 98.59% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.09% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.59% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.77% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.27% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.78% | 92.62% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.76% | 89.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.19% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163095304 |
| LOTUS | LTS0103122 |
| wikiData | Q104169579 |