Fusaperazine B
| Internal ID | f4942a84-12b8-427d-9b54-4ea701cf400a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,6R)-3-methoxy-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-6-methylsulfanylpiperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H24N2O4S/c1-12(2)9-10-24-14-7-5-13(6-8-14)11-18(23-3)17(22)19-16(25-4)15(21)20-18/h5-9,16H,10-11H2,1-4H3,(H,19,22)(H,20,21)/t16-,18+/m1/s1 |
| InChI Key | ZEWCHEYJHBQAHF-AEFFLSMTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H24N2O4S |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.14567842 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| (3S,6R)-3-methoxy-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-6-methylsulfanylpiperazine-2,5-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9210 | 92.10% |
| Caco-2 | - | 0.6317 | 63.17% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5026 | 50.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9267 | 92.67% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9098 | 90.98% |
| P-glycoprotein inhibitior | - | 0.5138 | 51.38% |
| P-glycoprotein substrate | - | 0.6031 | 60.31% |
| CYP3A4 substrate | + | 0.6286 | 62.86% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8283 | 82.83% |
| CYP3A4 inhibition | - | 0.8038 | 80.38% |
| CYP2C9 inhibition | - | 0.7412 | 74.12% |
| CYP2C19 inhibition | - | 0.6935 | 69.35% |
| CYP2D6 inhibition | - | 0.8896 | 88.96% |
| CYP1A2 inhibition | - | 0.7387 | 73.87% |
| CYP2C8 inhibition | + | 0.5821 | 58.21% |
| CYP inhibitory promiscuity | - | 0.6758 | 67.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6342 | 63.42% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9760 | 97.60% |
| Skin irritation | - | 0.7765 | 77.65% |
| Skin corrosion | - | 0.9303 | 93.03% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4530 | 45.30% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6270 | 62.70% |
| skin sensitisation | - | 0.8360 | 83.60% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5262 | 52.62% |
| Acute Oral Toxicity (c) | III | 0.6301 | 63.01% |
| Estrogen receptor binding | + | 0.5469 | 54.69% |
| Androgen receptor binding | + | 0.6549 | 65.49% |
| Thyroid receptor binding | - | 0.5215 | 52.15% |
| Glucocorticoid receptor binding | - | 0.7015 | 70.15% |
| Aromatase binding | - | 0.5218 | 52.18% |
| PPAR gamma | + | 0.5228 | 52.28% |
| Honey bee toxicity | - | 0.6198 | 61.98% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5224 | 52.24% |
| Fish aquatic toxicity | + | 0.8201 | 82.01% |
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 | 97.43% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.45% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.43% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.35% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.34% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.98% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.07% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.35% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.33% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.36% | 85.31% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.97% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.71% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.62% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.22% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.96% | 90.08% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.65% | 92.88% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.14% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10338814 |
| LOTUS | LTS0169170 |
| wikiData | Q77501669 |