Alternarizine A
| Internal ID | e0fdd3d7-1007-4b76-b83c-2d39d8dba133 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,6S)-6-benzyl-1-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H28N2O3/c1-17(2)13-14-29-20-11-9-19(10-12-20)15-21-24(28)26(3)22(23(27)25-21)16-18-7-5-4-6-8-18/h4-13,21-22H,14-16H2,1-3H3,(H,25,27)/t21-,22-/m0/s1 |
| InChI Key | HPWYMFOCBYZVLU-VXKWHMMOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H28N2O3 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.20999276 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| (3S,6S)-6-benzyl-1-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione |
| (3S,6S)-6-benzyl-1-methyl-3-((4-(3-methylbut-2-enoxy)phenyl)methyl)piperazine-2,5-dione |
| RefChem:111534 |
| CHEBI:213874 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | + | 0.5357 | 53.57% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6447 | 64.47% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8987 | 89.87% |
| OATP1B3 inhibitior | + | 0.9313 | 93.13% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7899 | 78.99% |
| BSEP inhibitior | + | 0.9490 | 94.90% |
| P-glycoprotein inhibitior | + | 0.7902 | 79.02% |
| P-glycoprotein substrate | - | 0.6068 | 60.68% |
| CYP3A4 substrate | + | 0.6353 | 63.53% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8020 | 80.20% |
| CYP3A4 inhibition | + | 0.5220 | 52.20% |
| CYP2C9 inhibition | - | 0.7691 | 76.91% |
| CYP2C19 inhibition | - | 0.6274 | 62.74% |
| CYP2D6 inhibition | - | 0.8317 | 83.17% |
| CYP1A2 inhibition | - | 0.5786 | 57.86% |
| CYP2C8 inhibition | + | 0.4689 | 46.89% |
| CYP inhibitory promiscuity | - | 0.5740 | 57.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8323 | 83.23% |
| Carcinogenicity (trinary) | Non-required | 0.6434 | 64.34% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9895 | 98.95% |
| Skin irritation | - | 0.7848 | 78.48% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8456 | 84.56% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8818 | 88.18% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6700 | 67.00% |
| Acute Oral Toxicity (c) | III | 0.6822 | 68.22% |
| Estrogen receptor binding | + | 0.7008 | 70.08% |
| Androgen receptor binding | + | 0.7325 | 73.25% |
| Thyroid receptor binding | + | 0.5547 | 55.47% |
| Glucocorticoid receptor binding | + | 0.6508 | 65.08% |
| Aromatase binding | - | 0.4866 | 48.66% |
| PPAR gamma | + | 0.6138 | 61.38% |
| Honey bee toxicity | - | 0.8678 | 86.78% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8954 | 89.54% |
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 | 99.06% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.81% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.70% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.49% | 94.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.84% | 93.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.47% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.09% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.53% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.61% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.52% | 94.45% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 88.07% | 92.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.89% | 99.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.84% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.51% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.89% | 94.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.35% | 89.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.26% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.71% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.13% | 90.08% |
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 | 132557158 |
| LOTUS | LTS0160157 |
| wikiData | Q77496161 |