hexanoyl-DL-hTyr-DL-hTyr-DL-Phe-OH
| Internal ID | dfceca46-821c-45b5-97d0-e13b86d93286 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[[2-[[2-(hexanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-phenylpropanoic acid |
| SMILES (Canonical) | CCCCCC(=O)NC(CCC1=CC=C(C=C1)O)C(=O)NC(CCC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O |
| SMILES (Isomeric) | CCCCCC(=O)NC(CCC1=CC=C(C=C1)O)C(=O)NC(CCC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O |
| InChI | InChI=1S/C35H43N3O7/c1-2-3-5-10-32(41)36-29(21-15-24-11-17-27(39)18-12-24)33(42)37-30(22-16-25-13-19-28(40)20-14-25)34(43)38-31(35(44)45)23-26-8-6-4-7-9-26/h4,6-9,11-14,17-20,29-31,39-40H,2-3,5,10,15-16,21-23H2,1H3,(H,36,41)(H,37,42)(H,38,43)(H,44,45) |
| InChI Key | XFLVJFHNXBWJDL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H43N3O7 |
| Molecular Weight | 617.70 g/mol |
| Exact Mass | 617.31010072 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.03 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9442 | 94.42% |
| Caco-2 | - | 0.9215 | 92.15% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.8249 | 82.49% |
| OATP2B1 inhibitior | - | 0.5698 | 56.98% |
| OATP1B1 inhibitior | + | 0.8205 | 82.05% |
| OATP1B3 inhibitior | + | 0.9319 | 93.19% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.9474 | 94.74% |
| P-glycoprotein inhibitior | + | 0.7680 | 76.80% |
| P-glycoprotein substrate | + | 0.6768 | 67.68% |
| CYP3A4 substrate | + | 0.5843 | 58.43% |
| CYP2C9 substrate | + | 0.6061 | 60.61% |
| CYP2D6 substrate | - | 0.8436 | 84.36% |
| CYP3A4 inhibition | - | 0.6174 | 61.74% |
| CYP2C9 inhibition | - | 0.8407 | 84.07% |
| CYP2C19 inhibition | - | 0.6456 | 64.56% |
| CYP2D6 inhibition | - | 0.7381 | 73.81% |
| CYP1A2 inhibition | - | 0.9125 | 91.25% |
| CYP2C8 inhibition | + | 0.5812 | 58.12% |
| CYP inhibitory promiscuity | - | 0.8085 | 80.85% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8411 | 84.11% |
| Carcinogenicity (trinary) | Non-required | 0.6552 | 65.52% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9391 | 93.91% |
| Skin irritation | - | 0.8075 | 80.75% |
| Skin corrosion | - | 0.9450 | 94.50% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7655 | 76.55% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9260 | 92.60% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7359 | 73.59% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5213 | 52.13% |
| Acute Oral Toxicity (c) | III | 0.7884 | 78.84% |
| Estrogen receptor binding | + | 0.7447 | 74.47% |
| Androgen receptor binding | + | 0.8261 | 82.61% |
| Thyroid receptor binding | - | 0.5594 | 55.94% |
| Glucocorticoid receptor binding | + | 0.5425 | 54.25% |
| Aromatase binding | - | 0.5973 | 59.73% |
| PPAR gamma | + | 0.7304 | 73.04% |
| Honey bee toxicity | - | 0.9058 | 90.58% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9898 | 98.98% |
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 | 99.84% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.27% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.07% | 92.08% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 95.58% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.28% | 90.20% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.18% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.96% | 91.11% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 91.82% | 96.67% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 91.51% | 89.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.38% | 91.81% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.15% | 99.35% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.31% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.81% | 95.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.46% | 89.63% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.27% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.25% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.63% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.40% | 97.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.15% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.89% | 94.73% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.44% | 97.23% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.14% | 91.71% |
| CHEMBL3891 | P07384 | Calpain 1 | 87.04% | 93.04% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.03% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.66% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.27% | 96.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.85% | 92.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.64% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.62% | 90.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.59% | 95.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.72% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.59% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 22297852 |
| LOTUS | LTS0156501 |
| wikiData | Q104200933 |