(3S,6R)-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-3,6-bis(methylsulfanyl)piperazine-2,5-dione
| Internal ID | 60efe8ad-a1cf-4619-a741-982c7f8b2456 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,6R)-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-3,6-bis(methylsulfanyl)piperazine-2,5-dione |
| SMILES (Canonical) | CC(=CCOC1=CC=C(C=C1)CC2(C(=O)NC(C(=O)N2)SC)SC)C |
| SMILES (Isomeric) | CC(=CCOC1=CC=C(C=C1)C[C@@]2(C(=O)N[C@@H](C(=O)N2)SC)SC)C |
| InChI | InChI=1S/C18H24N2O3S2/c1-12(2)9-10-23-14-7-5-13(6-8-14)11-18(25-4)17(22)19-16(24-3)15(21)20-18/h5-9,16H,10-11H2,1-4H3,(H,19,22)(H,20,21)/t16-,18+/m1/s1 |
| InChI Key | OUPACRHVFRGERT-AEFFLSMTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24N2O3S2 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.12283498 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (3S,6R)-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-3,6-bis(methylsulfanyl)piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3s6r-3-4-3-methylbut-2-enoxyphenylmethyl-36-bismethylsulfanylpiperazine-25-dione.jpg "2D Structure of (3S,6R)-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-3,6-bis(methylsulfanyl)piperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9712 | 97.12% |
| Caco-2 | - | 0.6658 | 66.58% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6594 | 65.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9239 | 92.39% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8399 | 83.99% |
| BSEP inhibitior | + | 0.9523 | 95.23% |
| P-glycoprotein inhibitior | - | 0.5350 | 53.50% |
| P-glycoprotein substrate | - | 0.6251 | 62.51% |
| CYP3A4 substrate | + | 0.6167 | 61.67% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8283 | 82.83% |
| CYP3A4 inhibition | - | 0.5756 | 57.56% |
| CYP2C9 inhibition | - | 0.6039 | 60.39% |
| CYP2C19 inhibition | + | 0.5120 | 51.20% |
| CYP2D6 inhibition | - | 0.8837 | 88.37% |
| CYP1A2 inhibition | - | 0.6890 | 68.90% |
| CYP2C8 inhibition | + | 0.4721 | 47.21% |
| CYP inhibitory promiscuity | + | 0.6334 | 63.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7713 | 77.13% |
| Carcinogenicity (trinary) | Non-required | 0.6501 | 65.01% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9742 | 97.42% |
| Skin irritation | - | 0.7770 | 77.70% |
| Skin corrosion | - | 0.9304 | 93.04% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4553 | 45.53% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6770 | 67.70% |
| skin sensitisation | - | 0.8402 | 84.02% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5722 | 57.22% |
| Acute Oral Toxicity (c) | III | 0.6200 | 62.00% |
| Estrogen receptor binding | + | 0.6252 | 62.52% |
| Androgen receptor binding | + | 0.6541 | 65.41% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5944 | 59.44% |
| Aromatase binding | - | 0.5262 | 52.62% |
| PPAR gamma | + | 0.6641 | 66.41% |
| Honey bee toxicity | - | 0.6188 | 61.88% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9122 | 91.22% |
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 | 97.46% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.12% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.90% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.05% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.75% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.47% | 95.89% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.22% | 98.59% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.88% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.78% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.17% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.49% | 89.34% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 84.97% | 97.78% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.02% | 90.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.00% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.94% | 86.33% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.20% | 89.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.57% | 90.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.04% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10339764 |
| LOTUS | LTS0138578 |
| wikiData | Q77420128 |