Malioxamycin
| Internal ID | 56c051d2-1bda-4688-afc4-10fd7358750b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Valine and derivatives |
| IUPAC Name | (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]oxybutanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1 |
| InChI Key | KXQRAPMNPUXYGT-VDTYLAMSSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C9H16N2O6 |
| Molecular Weight | 248.23 g/mol |
| Exact Mass | 248.10083623 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | -3.10 |
| Atomic LogP (AlogP) | -1.05 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| 73020-27-6 |
| (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]oxybutanedioic acid |
| (R-(R*,S*))-(((2-Amino-3-methyl-1-oxobutyl)amino)oxy)butanedioic acid |
| DTXSID20993783 |
| CHEBI:184069 |
| Butanedioic acid, (((2-amino-3-methyl-1-oxobutyl)amino)oxy)-, (R-(R*,S*))- |
| (R)-2-(((S)-2-Amino-3-methylbutanamido)oxy)succinic acid |
| (2R)-2-{[(2S)-2-AMINO-3-METHYLBUTANAMIDO]OXY}BUTANEDIOIC ACID |
| 2-{[(2-Amino-1-hydroxy-3-methylbutylidene)amino]oxy}butanedioic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5444 | 54.44% |
| Caco-2 | - | 0.9354 | 93.54% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7177 | 71.77% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.9527 | 95.27% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9655 | 96.55% |
| P-glycoprotein inhibitior | - | 0.9374 | 93.74% |
| P-glycoprotein substrate | - | 0.9190 | 91.90% |
| CYP3A4 substrate | - | 0.6213 | 62.13% |
| CYP2C9 substrate | + | 0.6453 | 64.53% |
| CYP2D6 substrate | - | 0.8051 | 80.51% |
| CYP3A4 inhibition | - | 0.9417 | 94.17% |
| CYP2C9 inhibition | - | 0.9073 | 90.73% |
| CYP2C19 inhibition | - | 0.8828 | 88.28% |
| CYP2D6 inhibition | - | 0.9147 | 91.47% |
| CYP1A2 inhibition | - | 0.9166 | 91.66% |
| CYP2C8 inhibition | - | 0.9709 | 97.09% |
| CYP inhibitory promiscuity | - | 0.9808 | 98.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.6113 | 61.13% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | - | 0.7737 | 77.37% |
| Skin irritation | - | 0.7665 | 76.65% |
| Skin corrosion | - | 0.9511 | 95.11% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5223 | 52.23% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8913 | 89.13% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5131 | 51.31% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6813 | 68.13% |
| Acute Oral Toxicity (c) | III | 0.5912 | 59.12% |
| Estrogen receptor binding | - | 0.7149 | 71.49% |
| Androgen receptor binding | - | 0.5392 | 53.92% |
| Thyroid receptor binding | - | 0.6073 | 60.73% |
| Glucocorticoid receptor binding | - | 0.5262 | 52.62% |
| Aromatase binding | - | 0.7375 | 73.75% |
| PPAR gamma | - | 0.7713 | 77.13% |
| Honey bee toxicity | - | 0.9562 | 95.62% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8900 | 89.00% |
| Fish aquatic toxicity | - | 0.8412 | 84.12% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.64% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.02% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.51% | 99.17% |
| CHEMBL3776 | Q14790 | Caspase-8 | 88.62% | 97.06% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.27% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.48% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.01% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.66% | 89.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.02% | 94.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.39% | 90.20% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.34% | 93.56% |
| CHEMBL3308 | P55212 | Caspase-6 | 80.69% | 97.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.60% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.51% | 95.56% |
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 | 175396 |
| LOTUS | LTS0044143 |
| wikiData | Q76084382 |