cyclo[DL-Leu-DL-Leu-DL-Leu-DL-Leu-DL-Phe(NHMe)]
| Internal ID | 8abd2c4b-fc90-4cc0-a4d4-04871fe9df6b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-[[4-(methylamino)phenyl]methyl]-6,9,12,15-tetrakis(2-methylpropyl)-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)NC(C(=O)N1)CC2=CC=C(C=C2)NC)CC(C)C)CC(C)C)CC(C)C |
| SMILES (Isomeric) | CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)NC)CC(C)C)CC(C)C)CC(C)C |
| InChI | InChI=1S/C34H56N6O5/c1-19(2)14-25-30(41)36-26(15-20(3)4)31(42)38-28(17-22(7)8)33(44)40-29(18-23-10-12-24(35-9)13-11-23)34(45)39-27(16-21(5)6)32(43)37-25/h10-13,19-22,25-29,35H,14-18H2,1-9H3,(H,36,41)(H,37,43)(H,38,42)(H,39,45)(H,40,44) |
| InChI Key | YYMQGHBVKFGSOI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H56N6O5 |
| Molecular Weight | 628.80 g/mol |
| Exact Mass | 628.43121891 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Leu-DL-Leu-DL-Leu-DL-Leu-DL-Phe(NHMe)]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-leu-dl-leu-dl-leu-dl-leu-dl-phenhme.jpg "2D Structure of cyclo[DL-Leu-DL-Leu-DL-Leu-DL-Leu-DL-Phe(NHMe)]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9223 | 92.23% |
| Caco-2 | - | 0.8093 | 80.93% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4679 | 46.79% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9373 | 93.73% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9318 | 93.18% |
| BSEP inhibitior | + | 0.8935 | 89.35% |
| P-glycoprotein inhibitior | + | 0.7651 | 76.51% |
| P-glycoprotein substrate | + | 0.5457 | 54.57% |
| CYP3A4 substrate | - | 0.5530 | 55.30% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.7404 | 74.04% |
| CYP3A4 inhibition | - | 0.8394 | 83.94% |
| CYP2C9 inhibition | - | 0.8902 | 89.02% |
| CYP2C19 inhibition | - | 0.7423 | 74.23% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.8655 | 86.55% |
| CYP2C8 inhibition | - | 0.9110 | 91.10% |
| CYP inhibitory promiscuity | - | 0.9690 | 96.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7917 | 79.17% |
| Carcinogenicity (trinary) | Non-required | 0.6812 | 68.12% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9360 | 93.60% |
| Skin irritation | - | 0.8104 | 81.04% |
| Skin corrosion | - | 0.9485 | 94.85% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7335 | 73.35% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8839 | 88.39% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7438 | 74.38% |
| Acute Oral Toxicity (c) | III | 0.6348 | 63.48% |
| Estrogen receptor binding | + | 0.7186 | 71.86% |
| Androgen receptor binding | + | 0.6246 | 62.46% |
| Thyroid receptor binding | + | 0.6122 | 61.22% |
| Glucocorticoid receptor binding | + | 0.6514 | 65.14% |
| Aromatase binding | + | 0.5986 | 59.86% |
| PPAR gamma | + | 0.7046 | 70.46% |
| Honey bee toxicity | - | 0.8573 | 85.73% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.3927 | 39.27% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.32% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.76% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.08% | 98.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.88% | 92.88% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.32% | 97.23% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.48% | 85.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.10% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.76% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.11% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.09% | 94.75% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.32% | 95.71% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.77% | 95.83% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.76% | 90.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.75% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.55% | 90.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.15% | 83.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816550 |
| LOTUS | LTS0103134 |
| wikiData | Q104202195 |