Glu-Ile-Val
| Internal ID | 7067a0dc-adb3-4ebb-a8a2-69615c462127 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCC(=O)O)N |
| SMILES (Isomeric) | CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)N |
| InChI | InChI=1S/C16H29N3O6/c1-5-9(4)13(15(23)18-12(8(2)3)16(24)25)19-14(22)10(17)6-7-11(20)21/h8-10,12-13H,5-7,17H2,1-4H3,(H,18,23)(H,19,22)(H,20,21)(H,24,25)/t9-,10-,12-,13-/m0/s1 |
| InChI Key | INGJLBQKTRJLFO-UKJIMTQDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H29N3O6 |
| Molecular Weight | 359.42 g/mol |
| Exact Mass | 359.20563565 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | -3.30 |
| Atomic LogP (AlogP) | -0.07 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| L-Glu-L-Ile-L-Val |
| Glutamyl-isoleucyl-valine |
| E-I-V |
| CHEBI:73499 |
| L-Glutamyl-L-isoleucyl-L-valine |
| L-alpha-glutamyl-L-isoleucyl-L-valine |
| Q27140577 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7973 | 79.73% |
| Caco-2 | - | 0.8146 | 81.46% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5978 | 59.78% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.9312 | 93.12% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9322 | 93.22% |
| BSEP inhibitior | - | 0.9475 | 94.75% |
| P-glycoprotein inhibitior | - | 0.8325 | 83.25% |
| P-glycoprotein substrate | - | 0.7260 | 72.60% |
| CYP3A4 substrate | - | 0.5962 | 59.62% |
| CYP2C9 substrate | + | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8228 | 82.28% |
| CYP3A4 inhibition | - | 0.8126 | 81.26% |
| CYP2C9 inhibition | - | 0.9355 | 93.55% |
| CYP2C19 inhibition | - | 0.8755 | 87.55% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | - | 0.9314 | 93.14% |
| CYP2C8 inhibition | - | 0.9692 | 96.92% |
| CYP inhibitory promiscuity | - | 0.9821 | 98.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6843 | 68.43% |
| Eye corrosion | - | 0.9767 | 97.67% |
| Eye irritation | - | 0.9903 | 99.03% |
| Skin irritation | - | 0.8637 | 86.37% |
| Skin corrosion | - | 0.8749 | 87.49% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6606 | 66.06% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.9350 | 93.50% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5275 | 52.75% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7300 | 73.00% |
| Acute Oral Toxicity (c) | III | 0.6836 | 68.36% |
| Estrogen receptor binding | + | 0.6104 | 61.04% |
| Androgen receptor binding | - | 0.6938 | 69.38% |
| Thyroid receptor binding | + | 0.5245 | 52.45% |
| Glucocorticoid receptor binding | - | 0.5178 | 51.78% |
| Aromatase binding | - | 0.6347 | 63.47% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9780 | 97.80% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | - | 0.6074 | 60.74% |
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 | 98.10% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.04% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.15% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.28% | 93.56% |
| CHEMBL3776 | Q14790 | Caspase-8 | 93.09% | 97.06% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.56% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.37% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.34% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.72% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.16% | 99.17% |
| CHEMBL3308 | P55212 | Caspase-6 | 87.88% | 97.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.65% | 99.35% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.63% | 89.50% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 85.95% | 92.26% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.35% | 92.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.14% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.53% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.70% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.96% | 94.33% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.47% | 97.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.12% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.01% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71464664 |
| LOTUS | LTS0118553 |
| wikiData | Q27140577 |