(3Z,6R)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulanylpiperazine-2,5-dione
| Internal ID | da311856-d734-453c-84d1-0867689d8411 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3Z,6R)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulfanylpiperazine-2,5-dione |
| SMILES (Canonical) | CC(=CCOC1=CC=C(C=C1)C=C2C(=O)N(C(C(=O)N2C)SC)C)C |
| SMILES (Isomeric) | CC(=CCOC1=CC=C(C=C1)/C=C\2/C(=O)N([C@@H](C(=O)N2C)SC)C)C |
| InChI | InChI=1S/C19H24N2O3S/c1-13(2)10-11-24-15-8-6-14(7-9-15)12-16-17(22)21(4)19(25-5)18(23)20(16)3/h6-10,12,19H,11H2,1-5H3/b16-12-/t19-/m1/s1 |
| InChI Key | QXYMNBLAEDQYLV-KVVHSQDJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H24N2O3S |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.15076381 g/mol |
| Topological Polar Surface Area (TPSA) | 75.20 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3Z,6R)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulanylpiperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4e209ae0-85a8-11ee-a214-b96824b46c05.jpg "2D Structure of (3Z,6R)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulanylpiperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9511 | 95.11% |
| Caco-2 | + | 0.6996 | 69.96% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7318 | 73.18% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.9267 | 92.67% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8864 | 88.64% |
| P-glycoprotein inhibitior | + | 0.6771 | 67.71% |
| P-glycoprotein substrate | - | 0.8355 | 83.55% |
| CYP3A4 substrate | + | 0.5905 | 59.05% |
| CYP2C9 substrate | - | 0.6104 | 61.04% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | + | 0.5253 | 52.53% |
| CYP2C9 inhibition | + | 0.5208 | 52.08% |
| CYP2C19 inhibition | + | 0.5871 | 58.71% |
| CYP2D6 inhibition | - | 0.8733 | 87.33% |
| CYP1A2 inhibition | - | 0.5320 | 53.20% |
| CYP2C8 inhibition | - | 0.7114 | 71.14% |
| CYP inhibitory promiscuity | + | 0.8827 | 88.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9013 | 90.13% |
| Carcinogenicity (trinary) | Non-required | 0.6089 | 60.89% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9374 | 93.74% |
| Skin irritation | - | 0.7675 | 76.75% |
| Skin corrosion | - | 0.9314 | 93.14% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7919 | 79.19% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8460 | 84.60% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6642 | 66.42% |
| Acute Oral Toxicity (c) | III | 0.6417 | 64.17% |
| Estrogen receptor binding | + | 0.9146 | 91.46% |
| Androgen receptor binding | + | 0.7247 | 72.47% |
| Thyroid receptor binding | + | 0.7308 | 73.08% |
| Glucocorticoid receptor binding | + | 0.7334 | 73.34% |
| Aromatase binding | + | 0.7320 | 73.20% |
| PPAR gamma | + | 0.7908 | 79.08% |
| Honey bee toxicity | - | 0.7549 | 75.49% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9477 | 94.77% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.51% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.02% | 96.09% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 93.75% | 92.51% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.34% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.44% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.30% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.84% | 95.56% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 89.74% | 92.12% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 89.45% | 96.12% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.71% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.81% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.93% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.63% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.80% | 94.45% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.31% | 80.78% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.00% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 46873168 |
| LOTUS | LTS0153606 |
| wikiData | Q77571507 |