Saroclazine C
| Internal ID | 2d034853-74bf-4cf4-bce1-c3a48d99b186 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (6S)-1,4-dimethyl-6-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,3,5-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H22N2O4/c1-12(2)9-10-24-14-7-5-13(6-8-14)11-15-16(21)20(4)18(23)17(22)19(15)3/h5-9,15H,10-11H2,1-4H3/t15-/m0/s1 |
| InChI Key | ZXSMKBNYRITJGY-HNNXBMFYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H22N2O4 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.15795719 g/mol |
| Topological Polar Surface Area (TPSA) | 66.90 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.40 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| (6S)-1,4-dimethyl-6-((4-(3-methylbut-2-enoxy)phenyl)methyl)piperazine-2,3,5-trione |
| (6S)-1,4-dimethyl-6-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,3,5-trione |
| RefChem:181449 |
| CHEBI:218551 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9558 | 95.58% |
| Caco-2 | + | 0.6128 | 61.28% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5838 | 58.38% |
| OATP2B1 inhibitior | - | 0.8501 | 85.01% |
| OATP1B1 inhibitior | + | 0.9107 | 91.07% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9056 | 90.56% |
| P-glycoprotein inhibitior | - | 0.5582 | 55.82% |
| P-glycoprotein substrate | - | 0.7810 | 78.10% |
| CYP3A4 substrate | + | 0.5783 | 57.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8218 | 82.18% |
| CYP3A4 inhibition | - | 0.6056 | 60.56% |
| CYP2C9 inhibition | - | 0.7567 | 75.67% |
| CYP2C19 inhibition | - | 0.7909 | 79.09% |
| CYP2D6 inhibition | - | 0.9071 | 90.71% |
| CYP1A2 inhibition | - | 0.7034 | 70.34% |
| CYP2C8 inhibition | - | 0.7157 | 71.57% |
| CYP inhibitory promiscuity | - | 0.5849 | 58.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6085 | 60.85% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9708 | 97.08% |
| Skin irritation | - | 0.7879 | 78.79% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7096 | 70.96% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8781 | 87.81% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6496 | 64.96% |
| Acute Oral Toxicity (c) | III | 0.7154 | 71.54% |
| Estrogen receptor binding | + | 0.8658 | 86.58% |
| Androgen receptor binding | + | 0.7272 | 72.72% |
| Thyroid receptor binding | + | 0.6078 | 60.78% |
| Glucocorticoid receptor binding | + | 0.7773 | 77.73% |
| Aromatase binding | + | 0.7693 | 76.93% |
| PPAR gamma | + | 0.6922 | 69.22% |
| Honey bee toxicity | - | 0.8177 | 81.77% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8094 | 80.94% |
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 | 98.12% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.50% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.76% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.59% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.51% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.26% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.84% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.36% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.28% | 94.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.71% | 90.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.13% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.63% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.59% | 89.67% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.70% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684473 |
| LOTUS | LTS0180486 |
| wikiData | Q105385753 |