(3R,6R)-3-[[4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
| Internal ID | 58825f9a-6808-438b-8878-ad82f3a29a47 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3R,6R)-3-[[4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione |
| SMILES (Canonical) | CC(=CCOC1=CC=C(C=C1)CC2(C(=O)N(C(C(=O)N2C)SC)C)SC)CO |
| SMILES (Isomeric) | C/C(=C\COC1=CC=C(C=C1)C[C@]2(C(=O)N([C@@H](C(=O)N2C)SC)C)SC)/CO |
| 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/h6-10,18,23H,11-13H2,1-5H3/b14-10+/t18-,20-/m1/s1 |
| InChI Key | LAPJSFKZTWJPRA-LQFRORHJSA-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) | 2.23 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (3R,6R)-3-[[4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/38a9e9e0-85e9-11ee-8f87-71199a0dc2fc.jpg "2D Structure of (3R,6R)-3-[[4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5808 | 58.08% |
| Caco-2 | - | 0.5603 | 56.03% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5192 | 51.92% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8900 | 89.00% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9182 | 91.82% |
| P-glycoprotein inhibitior | + | 0.6459 | 64.59% |
| P-glycoprotein substrate | - | 0.6559 | 65.59% |
| CYP3A4 substrate | + | 0.6652 | 66.52% |
| CYP2C9 substrate | - | 0.8041 | 80.41% |
| CYP2D6 substrate | - | 0.8282 | 82.82% |
| CYP3A4 inhibition | + | 0.5550 | 55.50% |
| CYP2C9 inhibition | - | 0.6463 | 64.63% |
| CYP2C19 inhibition | - | 0.5979 | 59.79% |
| CYP2D6 inhibition | - | 0.8720 | 87.20% |
| CYP1A2 inhibition | - | 0.7917 | 79.17% |
| CYP2C8 inhibition | - | 0.5826 | 58.26% |
| CYP inhibitory promiscuity | + | 0.5379 | 53.79% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8113 | 81.13% |
| Carcinogenicity (trinary) | Non-required | 0.5896 | 58.96% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9724 | 97.24% |
| Skin irritation | - | 0.7547 | 75.47% |
| Skin corrosion | - | 0.9246 | 92.46% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4682 | 46.82% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6428 | 64.28% |
| skin sensitisation | - | 0.8501 | 85.01% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5589 | 55.89% |
| Acute Oral Toxicity (c) | III | 0.6448 | 64.48% |
| Estrogen receptor binding | + | 0.7676 | 76.76% |
| Androgen receptor binding | + | 0.7395 | 73.95% |
| Thyroid receptor binding | + | 0.6333 | 63.33% |
| Glucocorticoid receptor binding | + | 0.6234 | 62.34% |
| Aromatase binding | + | 0.5826 | 58.26% |
| PPAR gamma | + | 0.6127 | 61.27% |
| Honey bee toxicity | - | 0.7229 | 72.29% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9550 | 95.50% |
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 | 98.92% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 94.34% | 92.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.02% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.82% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.18% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.72% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.32% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.92% | 90.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.68% | 89.67% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.02% | 90.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.21% | 93.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.99% | 89.34% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.53% | 94.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.99% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.12% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.91% | 91.11% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.06% | 92.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13989143 |
| LOTUS | LTS0103579 |
| wikiData | Q105148830 |