H-DL-Phe-DL-xiIle-DL-xiThr-DL-Val-DL-His-NH2
| Internal ID | bc9ebf88-951a-44da-98ff-02ec0cf83730 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | N-[1-[[1-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46N8O6/c1-6-17(4)24(37-27(41)21(31)12-19-10-8-7-9-11-19)29(43)38-25(18(5)39)30(44)36-23(16(2)3)28(42)35-22(26(32)40)13-20-14-33-15-34-20/h7-11,14-18,21-25,39H,6,12-13,31H2,1-5H3,(H2,32,40)(H,33,34)(H,35,42)(H,36,44)(H,37,41)(H,38,43) |
| InChI Key | FSHFRTOOSOEXRR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46N8O6 |
| Molecular Weight | 614.70 g/mol |
| Exact Mass | 614.35403122 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.97 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9287 | 92.87% |
| Caco-2 | - | 0.8792 | 87.92% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5174 | 51.74% |
| OATP2B1 inhibitior | - | 0.5633 | 56.33% |
| OATP1B1 inhibitior | + | 0.8363 | 83.63% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.8809 | 88.09% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7801 | 78.01% |
| P-glycoprotein inhibitior | + | 0.6883 | 68.83% |
| P-glycoprotein substrate | + | 0.7335 | 73.35% |
| CYP3A4 substrate | + | 0.5619 | 56.19% |
| CYP2C9 substrate | - | 0.5898 | 58.98% |
| CYP2D6 substrate | - | 0.8064 | 80.64% |
| CYP3A4 inhibition | - | 0.5976 | 59.76% |
| CYP2C9 inhibition | - | 0.8318 | 83.18% |
| CYP2C19 inhibition | - | 0.7943 | 79.43% |
| CYP2D6 inhibition | - | 0.9049 | 90.49% |
| CYP1A2 inhibition | - | 0.8539 | 85.39% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8674 | 86.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6335 | 63.35% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9390 | 93.90% |
| Skin irritation | - | 0.8167 | 81.67% |
| Skin corrosion | - | 0.9444 | 94.44% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3839 | 38.39% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5159 | 51.59% |
| skin sensitisation | - | 0.8909 | 89.09% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6657 | 66.57% |
| Acute Oral Toxicity (c) | III | 0.6302 | 63.02% |
| Estrogen receptor binding | + | 0.7113 | 71.13% |
| Androgen receptor binding | + | 0.5850 | 58.50% |
| Thyroid receptor binding | + | 0.6016 | 60.16% |
| Glucocorticoid receptor binding | + | 0.6462 | 64.62% |
| Aromatase binding | + | 0.5782 | 57.82% |
| PPAR gamma | + | 0.7350 | 73.50% |
| Honey bee toxicity | - | 0.8922 | 89.22% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.5580 | 55.80% |
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 | 99.54% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.79% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.51% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.74% | 97.64% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.54% | 90.20% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.78% | 97.23% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 91.70% | 92.29% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.41% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.96% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 89.71% | 98.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.81% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.20% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.13% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.03% | 95.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.81% | 98.59% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.25% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.10% | 93.56% |
| CHEMBL3308 | P55212 | Caspase-6 | 87.03% | 97.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.59% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.81% | 97.21% |
| CHEMBL5028 | O14672 | ADAM10 | 83.34% | 97.50% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.02% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 80.65% | 97.06% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 80.00% | 95.48% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162888310 |
| LOTUS | LTS0161811 |
| wikiData | Q105000630 |