H-DL-xiIle-DL-Glu-DL-Phe-DL-Phe-DL-xiThr-NH2
| Internal ID | 967fb37b-b7fc-450d-a1cc-c181e350d930 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 5-[[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(C)O)C(=O)N)N |
| SMILES (Isomeric) | CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(C)O)C(=O)N)N |
| InChI | InChI=1S/C33H46N6O8/c1-4-19(2)27(34)33(47)36-23(15-16-26(41)42)30(44)37-24(17-21-11-7-5-8-12-21)31(45)38-25(18-22-13-9-6-10-14-22)32(46)39-28(20(3)40)29(35)43/h5-14,19-20,23-25,27-28,40H,4,15-18,34H2,1-3H3,(H2,35,43)(H,36,47)(H,37,44)(H,38,45)(H,39,46)(H,41,42) |
| InChI Key | HZNADSRIMHBKEK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H46N6O8 |
| Molecular Weight | 654.80 g/mol |
| Exact Mass | 654.33771245 g/mol |
| Topological Polar Surface Area (TPSA) | 243.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | -0.48 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7155 | 71.55% |
| Caco-2 | - | 0.8958 | 89.58% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6552 | 65.52% |
| OATP2B1 inhibitior | + | 0.5724 | 57.24% |
| OATP1B1 inhibitior | + | 0.9000 | 90.00% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9072 | 90.72% |
| BSEP inhibitior | + | 0.8910 | 89.10% |
| P-glycoprotein inhibitior | + | 0.7248 | 72.48% |
| P-glycoprotein substrate | + | 0.7342 | 73.42% |
| CYP3A4 substrate | + | 0.5359 | 53.59% |
| CYP2C9 substrate | - | 0.5956 | 59.56% |
| CYP2D6 substrate | - | 0.7844 | 78.44% |
| CYP3A4 inhibition | - | 0.5795 | 57.95% |
| CYP2C9 inhibition | - | 0.8529 | 85.29% |
| CYP2C19 inhibition | - | 0.7704 | 77.04% |
| CYP2D6 inhibition | - | 0.8531 | 85.31% |
| CYP1A2 inhibition | - | 0.9006 | 90.06% |
| CYP2C8 inhibition | - | 0.7978 | 79.78% |
| CYP inhibitory promiscuity | - | 0.7982 | 79.82% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8122 | 81.22% |
| Carcinogenicity (trinary) | Non-required | 0.6616 | 66.16% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9370 | 93.70% |
| Skin irritation | - | 0.8592 | 85.92% |
| Skin corrosion | - | 0.9466 | 94.66% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4448 | 44.48% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5181 | 51.81% |
| skin sensitisation | - | 0.9271 | 92.71% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7307 | 73.07% |
| Acute Oral Toxicity (c) | III | 0.6839 | 68.39% |
| Estrogen receptor binding | + | 0.7584 | 75.84% |
| Androgen receptor binding | + | 0.5700 | 57.00% |
| Thyroid receptor binding | + | 0.5844 | 58.44% |
| Glucocorticoid receptor binding | + | 0.6466 | 64.66% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7425 | 74.25% |
| Honey bee toxicity | - | 0.9336 | 93.36% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.7574 | 75.74% |
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 | 99.66% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.16% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.86% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.11% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.99% | 90.20% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.85% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.97% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.13% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 89.81% | 98.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.70% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.20% | 95.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.75% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.36% | 97.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.04% | 97.64% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.54% | 91.81% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.43% | 96.61% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.35% | 93.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 83.22% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.16% | 96.00% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 81.02% | 98.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85117828 |
| LOTUS | LTS0169493 |
| wikiData | Q105035766 |