3-[[4-(4-Hydroxy-3-methylbut-1-enoxy)phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
| Internal ID | e6380638-76f3-4496-8aa0-c337101003cb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-[[4-(4-hydroxy-3-methylbut-1-enoxy)phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione |
| SMILES (Canonical) | CC(CO)C=COC1=CC=C(C=C1)CC2(C(=O)N(C(C(=O)N2C)SC)C)SC |
| SMILES (Isomeric) | CC(CO)C=COC1=CC=C(C=C1)CC2(C(=O)N(C(C(=O)N2C)SC)C)SC |
| InChI | InChI=1S/C20H28N2O4S2/c1-14(13-23)10-11-26-16-8-6-15(7-9-16)12-20(28-5)19(25)21(2)18(27-4)17(24)22(20)3/h6-11,14,18,23H,12-13H2,1-5H3 |
| InChI Key | SNTQEJOLEWMJOL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28N2O4S2 |
| Molecular Weight | 424.60 g/mol |
| Exact Mass | 424.14904973 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 3-[[4-(4-Hydroxy-3-methylbut-1-enoxy)phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/68277a40-8650-11ee-9824-d506909844a3.jpg "2D Structure of 3-[[4-(4-Hydroxy-3-methylbut-1-enoxy)phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6891 | 68.91% |
| Caco-2 | - | 0.5428 | 54.28% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4869 | 48.69% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8629 | 86.29% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7713 | 77.13% |
| BSEP inhibitior | + | 0.8644 | 86.44% |
| P-glycoprotein inhibitior | + | 0.5980 | 59.80% |
| P-glycoprotein substrate | - | 0.6623 | 66.23% |
| CYP3A4 substrate | + | 0.6460 | 64.60% |
| CYP2C9 substrate | - | 0.6109 | 61.09% |
| CYP2D6 substrate | - | 0.8482 | 84.82% |
| CYP3A4 inhibition | - | 0.5447 | 54.47% |
| CYP2C9 inhibition | - | 0.6541 | 65.41% |
| CYP2C19 inhibition | - | 0.6563 | 65.63% |
| CYP2D6 inhibition | - | 0.9040 | 90.40% |
| CYP1A2 inhibition | - | 0.7948 | 79.48% |
| CYP2C8 inhibition | - | 0.7381 | 73.81% |
| CYP inhibitory promiscuity | - | 0.5691 | 56.91% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8113 | 81.13% |
| Carcinogenicity (trinary) | Non-required | 0.6241 | 62.41% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9795 | 97.95% |
| Skin irritation | - | 0.7647 | 76.47% |
| Skin corrosion | - | 0.9318 | 93.18% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4211 | 42.11% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5446 | 54.46% |
| skin sensitisation | - | 0.8573 | 85.73% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5607 | 56.07% |
| Acute Oral Toxicity (c) | III | 0.6577 | 65.77% |
| Estrogen receptor binding | + | 0.7209 | 72.09% |
| Androgen receptor binding | + | 0.6577 | 65.77% |
| Thyroid receptor binding | + | 0.6579 | 65.79% |
| Glucocorticoid receptor binding | - | 0.4830 | 48.30% |
| Aromatase binding | - | 0.4904 | 49.04% |
| PPAR gamma | + | 0.5330 | 53.30% |
| Honey bee toxicity | - | 0.7059 | 70.59% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8773 | 87.73% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.43% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.41% | 96.09% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 94.09% | 92.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.50% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.13% | 93.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.38% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.05% | 93.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.39% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.48% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.91% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.54% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.16% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.70% | 97.25% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.35% | 89.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.90% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.72% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.35% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.52% | 86.92% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.04% | 90.08% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.56% | 90.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 80.09% | 96.31% |
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| PubChem | 162929257 |
| LOTUS | LTS0110152 |
| wikiData | Q105256676 |