N-(1-deoxyfructos-1-yl)-valyl-glutamate
| Internal ID | 21a4f3c1-1d4f-4eef-9480-002d95e5873c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-2-[[(2S)-3-methyl-2-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]butanoyl]amino]pentanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H28N2O10/c1-7(2)11(14(24)18-8(15(25)26)3-4-10(20)21)17-6-16(27)13(23)12(22)9(19)5-28-16/h7-9,11-13,17,19,22-23,27H,3-6H2,1-2H3,(H,18,24)(H,20,21)(H,25,26)/t8-,9?,11-,12?,13?,16?/m0/s1 |
| InChI Key | KVVRUEXYQYXWIH-PNYJFUDASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H28N2O10 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.17439509 g/mol |
| Topological Polar Surface Area (TPSA) | 206.00 Ų |
| XlogP | -4.70 |
| Atomic LogP (AlogP) | -3.16 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9503 | 95.03% |
| Caco-2 | - | 0.8547 | 85.47% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7399 | 73.99% |
| OATP2B1 inhibitior | - | 0.5714 | 57.14% |
| OATP1B1 inhibitior | + | 0.9147 | 91.47% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9090 | 90.90% |
| P-glycoprotein inhibitior | - | 0.8502 | 85.02% |
| P-glycoprotein substrate | + | 0.5717 | 57.17% |
| CYP3A4 substrate | + | 0.5977 | 59.77% |
| CYP2C9 substrate | - | 0.8139 | 81.39% |
| CYP2D6 substrate | - | 0.8395 | 83.95% |
| CYP3A4 inhibition | - | 0.9605 | 96.05% |
| CYP2C9 inhibition | - | 0.9476 | 94.76% |
| CYP2C19 inhibition | - | 0.9351 | 93.51% |
| CYP2D6 inhibition | - | 0.9472 | 94.72% |
| CYP1A2 inhibition | - | 0.9538 | 95.38% |
| CYP2C8 inhibition | - | 0.9479 | 94.79% |
| CYP inhibitory promiscuity | - | 0.9806 | 98.06% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6666 | 66.66% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9759 | 97.59% |
| Skin irritation | - | 0.7951 | 79.51% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.7778 | 77.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6333 | 63.33% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6553 | 65.53% |
| skin sensitisation | - | 0.8862 | 88.62% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7399 | 73.99% |
| Acute Oral Toxicity (c) | III | 0.6386 | 63.86% |
| Estrogen receptor binding | - | 0.4777 | 47.77% |
| Androgen receptor binding | - | 0.6057 | 60.57% |
| Thyroid receptor binding | + | 0.6018 | 60.18% |
| Glucocorticoid receptor binding | + | 0.5477 | 54.77% |
| Aromatase binding | + | 0.5751 | 57.51% |
| PPAR gamma | - | 0.5866 | 58.66% |
| Honey bee toxicity | - | 0.9113 | 91.13% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.9205 | 92.05% |
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 | 98.90% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.73% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.21% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.98% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.62% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.44% | 96.09% |
| CHEMBL3776 | Q14790 | Caspase-8 | 96.19% | 97.06% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.25% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.29% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.07% | 98.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.92% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.74% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.54% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.80% | 90.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.41% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.40% | 96.77% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.12% | 85.11% |
| CHEMBL3308 | P55212 | Caspase-6 | 86.11% | 97.56% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.83% | 97.86% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.60% | 89.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.57% | 90.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.91% | 91.19% |
| CHEMBL3784 | Q09472 | Histone acetyltransferase p300 | 84.54% | 93.33% |
| CHEMBL5028 | O14672 | ADAM10 | 83.76% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.51% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.00% | 96.90% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.92% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.54% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.17% | 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 | 139588338 |
| LOTUS | LTS0209906 |
| wikiData | Q105146756 |