H-DL-Tyr-DL-Trp-DL-Val-OH
| Internal ID | 8ba4774b-1aff-4900-a4fb-1a83547150cf |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30N4O5/c1-14(2)22(25(33)34)29-24(32)21(12-16-13-27-20-6-4-3-5-18(16)20)28-23(31)19(26)11-15-7-9-17(30)10-8-15/h3-10,13-14,19,21-22,27,30H,11-12,26H2,1-2H3,(H,28,31)(H,29,32)(H,33,34) |
| InChI Key | JRMCISZDVLOTLR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30N4O5 |
| Molecular Weight | 466.50 g/mol |
| Exact Mass | 466.22162007 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9746 | 97.46% |
| Caco-2 | - | 0.8589 | 85.89% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5813 | 58.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9297 | 92.97% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.9209 | 92.09% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9636 | 96.36% |
| P-glycoprotein inhibitior | - | 0.4434 | 44.34% |
| P-glycoprotein substrate | + | 0.6897 | 68.97% |
| CYP3A4 substrate | + | 0.6074 | 60.74% |
| CYP2C9 substrate | - | 0.7981 | 79.81% |
| CYP2D6 substrate | - | 0.7877 | 78.77% |
| CYP3A4 inhibition | - | 0.9316 | 93.16% |
| CYP2C9 inhibition | - | 0.7171 | 71.71% |
| CYP2C19 inhibition | - | 0.7748 | 77.48% |
| CYP2D6 inhibition | - | 0.8772 | 87.72% |
| CYP1A2 inhibition | - | 0.8580 | 85.80% |
| CYP2C8 inhibition | - | 0.5794 | 57.94% |
| CYP inhibitory promiscuity | - | 0.7302 | 73.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8423 | 84.23% |
| Carcinogenicity (trinary) | Non-required | 0.5819 | 58.19% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9835 | 98.35% |
| Skin irritation | - | 0.8357 | 83.57% |
| Skin corrosion | - | 0.9552 | 95.52% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6824 | 68.24% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.9041 | 90.41% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7649 | 76.49% |
| Acute Oral Toxicity (c) | III | 0.5841 | 58.41% |
| Estrogen receptor binding | + | 0.6137 | 61.37% |
| Androgen receptor binding | + | 0.7058 | 70.58% |
| Thyroid receptor binding | - | 0.5564 | 55.64% |
| Glucocorticoid receptor binding | + | 0.5995 | 59.95% |
| Aromatase binding | - | 0.6562 | 65.62% |
| PPAR gamma | + | 0.6119 | 61.19% |
| Honey bee toxicity | - | 0.8655 | 86.55% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7749 | 77.49% |
| Fish aquatic toxicity | + | 0.7529 | 75.29% |
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 | 99.61% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.52% | 91.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.23% | 96.61% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.12% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.42% | 96.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 94.75% | 92.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.74% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.33% | 94.45% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.38% | 97.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.94% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.28% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.17% | 94.62% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.02% | 97.21% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.01% | 83.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.64% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.36% | 93.10% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.67% | 88.56% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 87.89% | 96.28% |
| CHEMBL1808 | P12821 | Angiotensin-converting enzyme | 87.17% | 93.39% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 86.98% | 98.33% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 86.97% | 95.48% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.77% | 99.15% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.09% | 91.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.86% | 90.08% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.09% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.84% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.29% | 93.67% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.96% | 82.86% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 80.39% | 88.10% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.27% | 90.24% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 80.09% | 100.00% |
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 | 18232178 |
| LOTUS | LTS0107148 |
| wikiData | Q104169808 |