3-[(3-Hydroxy-4-methoxyphenyl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione
| Internal ID | a9361550-c5ff-4a17-acc1-7ba2ae3116fa |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 3-[(3-hydroxy-4-methoxyphenyl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22N2O4/c1-9(2)6-11-15(20)18-12(16(21)17-11)7-10-4-5-14(22-3)13(19)8-10/h4-5,8-9,11-12,19H,6-7H2,1-3H3,(H,17,21)(H,18,20) |
| InChI Key | UAAHEUFOBRJXPN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22N2O4 |
| Molecular Weight | 306.36 g/mol |
| Exact Mass | 306.15795719 g/mol |
| Topological Polar Surface Area (TPSA) | 87.70 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 0.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-[(3-Hydroxy-4-methoxyphenyl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3-3-hydroxy-4-methoxyphenylmethyl-6-2-methylpropylpiperazine-25-dione.jpg "2D Structure of 3-[(3-Hydroxy-4-methoxyphenyl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8057 | 80.57% |
| Caco-2 | + | 0.5233 | 52.33% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7181 | 71.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9372 | 93.72% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9386 | 93.86% |
| BSEP inhibitior | - | 0.8175 | 81.75% |
| P-glycoprotein inhibitior | - | 0.8970 | 89.70% |
| P-glycoprotein substrate | + | 0.5376 | 53.76% |
| CYP3A4 substrate | - | 0.5119 | 51.19% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.7829 | 78.29% |
| CYP3A4 inhibition | - | 0.8375 | 83.75% |
| CYP2C9 inhibition | - | 0.9127 | 91.27% |
| CYP2C19 inhibition | - | 0.8591 | 85.91% |
| CYP2D6 inhibition | - | 0.8931 | 89.31% |
| CYP1A2 inhibition | - | 0.8428 | 84.28% |
| CYP2C8 inhibition | - | 0.6974 | 69.74% |
| CYP inhibitory promiscuity | - | 0.9224 | 92.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8507 | 85.07% |
| Carcinogenicity (trinary) | Non-required | 0.6895 | 68.95% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9913 | 99.13% |
| Skin irritation | - | 0.8046 | 80.46% |
| Skin corrosion | - | 0.9446 | 94.46% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4641 | 46.41% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5949 | 59.49% |
| skin sensitisation | - | 0.9071 | 90.71% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7707 | 77.07% |
| Acute Oral Toxicity (c) | III | 0.6835 | 68.35% |
| Estrogen receptor binding | - | 0.6960 | 69.60% |
| Androgen receptor binding | + | 0.5221 | 52.21% |
| Thyroid receptor binding | - | 0.5895 | 58.95% |
| Glucocorticoid receptor binding | - | 0.8748 | 87.48% |
| Aromatase binding | - | 0.8017 | 80.17% |
| PPAR gamma | - | 0.7342 | 73.42% |
| Honey bee toxicity | - | 0.8692 | 86.92% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6049 | 60.49% |
| Fish aquatic toxicity | - | 0.4813 | 48.13% |
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 | 97.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.89% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.62% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.28% | 94.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.55% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.23% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.40% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.52% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.06% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.18% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.71% | 99.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.08% | 92.88% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.06% | 83.82% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.47% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.19% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.06% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.99% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.40% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.04% | 90.71% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.03% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.58% | 90.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.36% | 97.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162918224 |
| LOTUS | LTS0033016 |
| wikiData | Q104197995 |