cyclo[DL-Leu-DL-Phe-DL-Phe-DL-Leu-DL-N(Me)Val]
| Internal ID | bea6c5db-58d9-4106-8590-33da7397fbf3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 6,9-dibenzyl-1-methyl-3,12-bis(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H51N5O5/c1-22(2)18-27-32(42)37-28(20-25-14-10-8-11-15-25)33(43)38-29(21-26-16-12-9-13-17-26)34(44)40-30(19-23(3)4)36(46)41(7)31(24(5)6)35(45)39-27/h8-17,22-24,27-31H,18-21H2,1-7H3,(H,37,42)(H,38,43)(H,39,45)(H,40,44) |
| InChI Key | HKBRDPGBCQZFAU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H51N5O5 |
| Molecular Weight | 633.80 g/mol |
| Exact Mass | 633.38901974 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Leu-DL-Phe-DL-Phe-DL-Leu-DL-N(Me)Val]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-leu-dl-phe-dl-phe-dl-leu-dl-nmeval.jpg "2D Structure of cyclo[DL-Leu-DL-Phe-DL-Phe-DL-Leu-DL-N(Me)Val]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8533 | 85.33% |
| Caco-2 | - | 0.7888 | 78.88% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5149 | 51.49% |
| OATP2B1 inhibitior | - | 0.7103 | 71.03% |
| OATP1B1 inhibitior | + | 0.9095 | 90.95% |
| OATP1B3 inhibitior | + | 0.9252 | 92.52% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9031 | 90.31% |
| BSEP inhibitior | + | 0.9688 | 96.88% |
| P-glycoprotein inhibitior | + | 0.7967 | 79.67% |
| P-glycoprotein substrate | + | 0.5978 | 59.78% |
| CYP3A4 substrate | + | 0.5257 | 52.57% |
| CYP2C9 substrate | + | 0.5733 | 57.33% |
| CYP2D6 substrate | - | 0.8372 | 83.72% |
| CYP3A4 inhibition | + | 0.5928 | 59.28% |
| CYP2C9 inhibition | - | 0.8620 | 86.20% |
| CYP2C19 inhibition | - | 0.7398 | 73.98% |
| CYP2D6 inhibition | - | 0.9250 | 92.50% |
| CYP1A2 inhibition | - | 0.9170 | 91.70% |
| CYP2C8 inhibition | - | 0.8666 | 86.66% |
| CYP inhibitory promiscuity | - | 0.9482 | 94.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7730 | 77.30% |
| Carcinogenicity (trinary) | Non-required | 0.6429 | 64.29% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9468 | 94.68% |
| Skin irritation | - | 0.7786 | 77.86% |
| Skin corrosion | - | 0.9347 | 93.47% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3921 | 39.21% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8955 | 89.55% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7837 | 78.37% |
| Nephrotoxicity | - | 0.7632 | 76.32% |
| Acute Oral Toxicity (c) | III | 0.6929 | 69.29% |
| Estrogen receptor binding | + | 0.7296 | 72.96% |
| Androgen receptor binding | + | 0.6306 | 63.06% |
| Thyroid receptor binding | + | 0.5877 | 58.77% |
| Glucocorticoid receptor binding | + | 0.7496 | 74.96% |
| Aromatase binding | + | 0.5228 | 52.28% |
| PPAR gamma | + | 0.7574 | 75.74% |
| Honey bee toxicity | - | 0.8996 | 89.96% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8322 | 83.22% |
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 | 99.62% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.04% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.01% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.21% | 97.64% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.92% | 97.25% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.36% | 89.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.19% | 90.08% |
| CHEMBL1949 | P62937 | Cyclophilin A | 83.27% | 98.57% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.34% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.05% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75115447 |
| LOTUS | LTS0150759 |
| wikiData | Q104167936 |