3-(Hydroxymethyl)-6-[4-(3-methylbut-2-enyloxy)benzyl]piperazine-2,5-dione
| Internal ID | c29e78d8-1ba3-4374-b3f7-fc879d06f8b8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-(hydroxymethyl)-6-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22N2O4/c1-11(2)7-8-23-13-5-3-12(4-6-13)9-14-16(21)19-15(10-20)17(22)18-14/h3-7,14-15,20H,8-10H2,1-2H3,(H,18,22)(H,19,21) |
| InChI Key | KRLKPTMEUFJHKD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H22N2O4 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.15795719 g/mol |
| Topological Polar Surface Area (TPSA) | 87.70 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 0.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| CHEBI:68077 |
| Q27136570 |
| 3-(hydroxymethyl)-6-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione |
| 3-(hydroxymethyl)-6-{4-[(3-methylbut-2-en-1-yl)oxy]benzyl}piperazine-2,5-dione |
![2D Structure of 3-(Hydroxymethyl)-6-[4-(3-methylbut-2-enyloxy)benzyl]piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3-hydroxymethyl-6-4-3-methylbut-2-enyloxybenzylpiperazine-25-dione.jpg "2D Structure of 3-(Hydroxymethyl)-6-[4-(3-methylbut-2-enyloxy)benzyl]piperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9655 | 96.55% |
| Caco-2 | - | 0.6102 | 61.02% |
| Blood Brain Barrier | - | 0.7629 | 76.29% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7192 | 71.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9299 | 92.99% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.9649 | 96.49% |
| BSEP inhibitior | + | 0.6844 | 68.44% |
| P-glycoprotein inhibitior | - | 0.7700 | 77.00% |
| P-glycoprotein substrate | - | 0.7371 | 73.71% |
| CYP3A4 substrate | + | 0.5409 | 54.09% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8055 | 80.55% |
| CYP3A4 inhibition | - | 0.8121 | 81.21% |
| CYP2C9 inhibition | - | 0.8532 | 85.32% |
| CYP2C19 inhibition | - | 0.7771 | 77.71% |
| CYP2D6 inhibition | - | 0.8966 | 89.66% |
| CYP1A2 inhibition | - | 0.8098 | 80.98% |
| CYP2C8 inhibition | - | 0.6895 | 68.95% |
| CYP inhibitory promiscuity | - | 0.8640 | 86.40% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7710 | 77.10% |
| Carcinogenicity (trinary) | Non-required | 0.6923 | 69.23% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9659 | 96.59% |
| Skin irritation | - | 0.7822 | 78.22% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4805 | 48.05% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5432 | 54.32% |
| skin sensitisation | - | 0.8499 | 84.99% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5785 | 57.85% |
| Acute Oral Toxicity (c) | III | 0.7010 | 70.10% |
| Estrogen receptor binding | + | 0.5772 | 57.72% |
| Androgen receptor binding | + | 0.6071 | 60.71% |
| Thyroid receptor binding | - | 0.6075 | 60.75% |
| Glucocorticoid receptor binding | - | 0.7066 | 70.66% |
| Aromatase binding | + | 0.6797 | 67.97% |
| PPAR gamma | + | 0.6556 | 65.56% |
| Honey bee toxicity | - | 0.8737 | 87.37% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.3984 | 39.84% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.85% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.66% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.48% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.98% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.90% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.68% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.22% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.01% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.44% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.33% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.53% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.46% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.14% | 92.88% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.09% | 86.92% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.25% | 90.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.92% | 95.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.78% | 89.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.52% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14540513 |
| LOTUS | LTS0221306 |
| wikiData | Q27136570 |