cyclo[DL-Leu-DL-Phe-DL-Trp-DL-Leu-DL-N(Me)Val]
| Internal ID | 3064a59d-eb5a-4929-9993-59e21c5eefc3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 9-benzyl-6-(1H-indol-3-ylmethyl)-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) | CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N1)C(C)C)C)CC(C)C)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4 |
| SMILES (Isomeric) | CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N1)C(C)C)C)CC(C)C)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4 |
| InChI | InChI=1S/C38H52N6O5/c1-22(2)17-29-34(45)40-30(19-25-13-9-8-10-14-25)35(46)41-31(20-26-21-39-28-16-12-11-15-27(26)28)36(47)43-32(18-23(3)4)38(49)44(7)33(24(5)6)37(48)42-29/h8-16,21-24,29-33,39H,17-20H2,1-7H3,(H,40,45)(H,41,46)(H,42,48)(H,43,47) |
| InChI Key | LFSLYDFQJRLEHP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H52N6O5 |
| Molecular Weight | 672.90 g/mol |
| Exact Mass | 672.39991878 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 3.48 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Leu-DL-Phe-DL-Trp-DL-Leu-DL-N(Me)Val]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-leu-dl-phe-dl-trp-dl-leu-dl-nmeval.jpg "2D Structure of cyclo[DL-Leu-DL-Phe-DL-Trp-DL-Leu-DL-N(Me)Val]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9181 | 91.81% |
| Caco-2 | - | 0.8336 | 83.36% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4807 | 48.07% |
| OATP2B1 inhibitior | + | 0.5705 | 57.05% |
| OATP1B1 inhibitior | + | 0.8964 | 89.64% |
| OATP1B3 inhibitior | + | 0.9288 | 92.88% |
| MATE1 inhibitior | - | 0.7668 | 76.68% |
| OCT2 inhibitior | - | 0.8963 | 89.63% |
| BSEP inhibitior | + | 0.9798 | 97.98% |
| P-glycoprotein inhibitior | + | 0.8048 | 80.48% |
| P-glycoprotein substrate | + | 0.6932 | 69.32% |
| CYP3A4 substrate | + | 0.6499 | 64.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8112 | 81.12% |
| CYP3A4 inhibition | + | 0.5595 | 55.95% |
| CYP2C9 inhibition | - | 0.7355 | 73.55% |
| CYP2C19 inhibition | - | 0.6376 | 63.76% |
| CYP2D6 inhibition | - | 0.8873 | 88.73% |
| CYP1A2 inhibition | - | 0.7803 | 78.03% |
| CYP2C8 inhibition | - | 0.7794 | 77.94% |
| CYP inhibitory promiscuity | - | 0.6233 | 62.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6148 | 61.48% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9425 | 94.25% |
| Skin irritation | - | 0.8014 | 80.14% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6986 | 69.86% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8985 | 89.85% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8476 | 84.76% |
| Acute Oral Toxicity (c) | III | 0.6216 | 62.16% |
| Estrogen receptor binding | + | 0.7695 | 76.95% |
| Androgen receptor binding | + | 0.5931 | 59.31% |
| Thyroid receptor binding | + | 0.6302 | 63.02% |
| Glucocorticoid receptor binding | + | 0.7500 | 75.00% |
| Aromatase binding | + | 0.5761 | 57.61% |
| PPAR gamma | + | 0.7684 | 76.84% |
| Honey bee toxicity | - | 0.8275 | 82.75% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8682 | 86.82% |
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 | 99.55% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.85% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.59% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.39% | 95.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.49% | 96.31% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.20% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.49% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.15% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.68% | 91.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.05% | 88.56% |
| CHEMBL1949 | P62937 | Cyclophilin A | 90.48% | 98.57% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.89% | 92.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.91% | 93.99% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 88.87% | 92.12% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 87.10% | 90.71% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 86.39% | 96.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.03% | 85.14% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 85.25% | 99.52% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.21% | 98.59% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 84.83% | 88.42% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.37% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.57% | 94.45% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 82.27% | 88.10% |
| CHEMBL3869 | P50281 | Matrix metalloproteinase 14 | 81.79% | 93.10% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.73% | 94.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.67% | 97.79% |
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 | 162816554 |
| LOTUS | LTS0007842 |
| wikiData | Q104170901 |