Ala-Val-Asp-His
| Internal ID | 8d48c9ae-ce6c-4ec7-98c8-71574911b9c9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | CC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)O)NC(=O)C(C)N |
| SMILES (Isomeric) | C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N |
| InChI | InChI=1S/C18H28N6O7/c1-8(2)14(24-15(27)9(3)19)17(29)22-11(5-13(25)26)16(28)23-12(18(30)31)4-10-6-20-7-21-10/h6-9,11-12,14H,4-5,19H2,1-3H3,(H,20,21)(H,22,29)(H,23,28)(H,24,27)(H,25,26)(H,30,31)/t9-,11-,12-,14-/m0/s1 |
| InChI Key | XIHHLOVIGNFBCR-HVTMNAMFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H28N6O7 |
| Molecular Weight | 440.50 g/mol |
| Exact Mass | 440.20194725 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | -3.90 |
| Atomic LogP (AlogP) | -2.03 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 12 |
| AVDH |
| A-V-D-H |
| L-Ala-L-Val-L-Asp-L-His |
| CHEBI:73383 |
| L-alanyl-L-valyl-L-alpha-aspartyl-L-histidine |
| Q27140476 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7842 | 78.42% |
| Caco-2 | - | 0.8310 | 83.10% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5849 | 58.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7014 | 70.14% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 0.9809 | 98.09% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7350 | 73.50% |
| P-glycoprotein inhibitior | - | 0.6986 | 69.86% |
| P-glycoprotein substrate | - | 0.5631 | 56.31% |
| CYP3A4 substrate | - | 0.5151 | 51.51% |
| CYP2C9 substrate | - | 0.6133 | 61.33% |
| CYP2D6 substrate | - | 0.8443 | 84.43% |
| CYP3A4 inhibition | - | 0.9179 | 91.79% |
| CYP2C9 inhibition | - | 0.9487 | 94.87% |
| CYP2C19 inhibition | - | 0.9204 | 92.04% |
| CYP2D6 inhibition | - | 0.9438 | 94.38% |
| CYP1A2 inhibition | - | 0.9418 | 94.18% |
| CYP2C8 inhibition | - | 0.7459 | 74.59% |
| CYP inhibitory promiscuity | - | 0.9792 | 97.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7607 | 76.07% |
| Carcinogenicity (trinary) | Non-required | 0.6242 | 62.42% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9796 | 97.96% |
| Skin irritation | - | 0.8222 | 82.22% |
| Skin corrosion | - | 0.9532 | 95.32% |
| Ames mutagenesis | - | 0.7254 | 72.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7382 | 73.82% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5245 | 52.45% |
| skin sensitisation | - | 0.8973 | 89.73% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6389 | 63.89% |
| Acute Oral Toxicity (c) | III | 0.6319 | 63.19% |
| Estrogen receptor binding | - | 0.6322 | 63.22% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5218 | 52.18% |
| Glucocorticoid receptor binding | - | 0.5600 | 56.00% |
| Aromatase binding | - | 0.6560 | 65.60% |
| PPAR gamma | - | 0.5637 | 56.37% |
| Honey bee toxicity | - | 0.9376 | 93.76% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.8853 | 88.53% |
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 | 97.68% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.47% | 96.09% |
| CHEMBL3776 | Q14790 | Caspase-8 | 96.56% | 97.06% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.34% | 90.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.36% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.89% | 94.45% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 92.63% | 97.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.51% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.89% | 93.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 91.49% | 92.29% |
| CHEMBL3308 | P55212 | Caspase-6 | 90.04% | 97.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.04% | 99.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 87.86% | 98.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.70% | 85.14% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.46% | 100.00% |
| CHEMBL3468 | P55210 | Caspase-7 | 86.93% | 95.68% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.43% | 96.90% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 83.02% | 95.48% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.87% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.64% | 96.00% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 82.62% | 92.80% |
| CHEMBL5028 | O14672 | ADAM10 | 82.27% | 97.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.03% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.06% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.46% | 99.15% |
| CHEMBL4801 | P29466 | Caspase-1 | 80.33% | 96.85% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71464591 |
| LOTUS | LTS0103357 |
| wikiData | Q27140476 |