(3R,6R)-1,4-dimethyl-3-[[4-[(E)-3-methylbut-1-enoxy]phenyl]methyl]-3,6-bis(methylsulfanyl)piperazine-2,5-dione
| Internal ID | 6f746960-53d2-4a78-864f-6fdcece8bf45 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3R,6R)-1,4-dimethyl-3-[[4-[(E)-3-methylbut-1-enoxy]phenyl]methyl]-3,6-bis(methylsulfanyl)piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28N2O3S2/c1-14(2)11-12-25-16-9-7-15(8-10-16)13-20(27-6)19(24)21(3)18(26-5)17(23)22(20)4/h7-12,14,18H,13H2,1-6H3/b12-11+/t18-,20-/m1/s1 |
| InChI Key | FYVTYAYYGILDIR-KALAYHLKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28N2O3S2 |
| Molecular Weight | 408.60 g/mol |
| Exact Mass | 408.15413511 g/mol |
| Topological Polar Surface Area (TPSA) | 100.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (3R,6R)-1,4-dimethyl-3-[[4-[(E)-3-methylbut-1-enoxy]phenyl]methyl]-3,6-bis(methylsulfanyl)piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/23833ec0-8072-11ee-b01b-7165fc8e50e4.jpg "2D Structure of (3R,6R)-1,4-dimethyl-3-[[4-[(E)-3-methylbut-1-enoxy]phenyl]methyl]-3,6-bis(methylsulfanyl)piperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8690 | 86.90% |
| Caco-2 | + | 0.5168 | 51.68% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6210 | 62.10% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8796 | 87.96% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7713 | 77.13% |
| BSEP inhibitior | + | 0.8606 | 86.06% |
| P-glycoprotein inhibitior | + | 0.6123 | 61.23% |
| P-glycoprotein substrate | - | 0.6970 | 69.70% |
| CYP3A4 substrate | + | 0.6266 | 62.66% |
| CYP2C9 substrate | - | 0.6133 | 61.33% |
| CYP2D6 substrate | - | 0.8503 | 85.03% |
| CYP3A4 inhibition | - | 0.5408 | 54.08% |
| CYP2C9 inhibition | - | 0.5717 | 57.17% |
| CYP2C19 inhibition | - | 0.5082 | 50.82% |
| CYP2D6 inhibition | - | 0.8829 | 88.29% |
| CYP1A2 inhibition | - | 0.6833 | 68.33% |
| CYP2C8 inhibition | - | 0.7663 | 76.63% |
| CYP inhibitory promiscuity | + | 0.8016 | 80.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8113 | 81.13% |
| Carcinogenicity (trinary) | Non-required | 0.6021 | 60.21% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9734 | 97.34% |
| Skin irritation | - | 0.7716 | 77.16% |
| Skin corrosion | - | 0.9238 | 92.38% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6517 | 65.17% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6275 | 62.75% |
| skin sensitisation | - | 0.8608 | 86.08% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5089 | 50.89% |
| Acute Oral Toxicity (c) | III | 0.6514 | 65.14% |
| Estrogen receptor binding | + | 0.6741 | 67.41% |
| Androgen receptor binding | + | 0.6600 | 66.00% |
| Thyroid receptor binding | + | 0.6699 | 66.99% |
| Glucocorticoid receptor binding | + | 0.5512 | 55.12% |
| Aromatase binding | - | 0.4921 | 49.21% |
| PPAR gamma | + | 0.5949 | 59.49% |
| Honey bee toxicity | - | 0.6190 | 61.90% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9206 | 92.06% |
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 | 99.21% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.37% | 96.09% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 95.94% | 92.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.02% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.56% | 96.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.71% | 93.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.69% | 93.31% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 85.32% | 96.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.30% | 95.93% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.07% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.77% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.41% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.38% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.20% | 94.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.66% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.61% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.43% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.98% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.81% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.18% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163189036 |
| LOTUS | LTS0130986 |
| wikiData | Q105004757 |