cyclo[DL-Leu-DL-xiIle-DL-Pro-DL-xiIle-DL-Pro-DL-Trp-DL-Val-DL-Pro]
| Internal ID | 4273e2ec-b1cc-4dbb-9363-8e5182dd0951 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3,12-di(butan-2-yl)-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone |
| SMILES (Canonical) | CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N1)C(C)CC)CC(C)C)C(C)C)CC5=CNC6=CC=CC=C65 |
| SMILES (Isomeric) | CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N1)C(C)CC)CC(C)C)C(C)C)CC5=CNC6=CC=CC=C65 |
| InChI | InChI=1S/C49H73N9O8/c1-9-29(7)40-48(65)58-23-15-20-38(58)46(63)55-41(30(8)10-2)49(66)57-22-14-19-37(57)45(62)52-35(25-31-26-50-33-17-12-11-16-32(31)33)43(60)53-39(28(5)6)47(64)56-21-13-18-36(56)44(61)51-34(24-27(3)4)42(59)54-40/h11-12,16-17,26-30,34-41,50H,9-10,13-15,18-25H2,1-8H3,(H,51,61)(H,52,62)(H,53,60)(H,54,59)(H,55,63) |
| InChI Key | MZDYKBQADUUMIO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H73N9O8 |
| Molecular Weight | 916.20 g/mol |
| Exact Mass | 915.55821032 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Leu-DL-xiIle-DL-Pro-DL-xiIle-DL-Pro-DL-Trp-DL-Val-DL-Pro]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-leu-dl-xiile-dl-pro-dl-xiile-dl-pro-dl-trp-dl-val-dl-pro.jpg "2D Structure of cyclo[DL-Leu-DL-xiIle-DL-Pro-DL-xiIle-DL-Pro-DL-Trp-DL-Val-DL-Pro]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9369 | 93.69% |
| Caco-2 | - | 0.8641 | 86.41% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4929 | 49.29% |
| OATP2B1 inhibitior | - | 0.5736 | 57.36% |
| OATP1B1 inhibitior | + | 0.8746 | 87.46% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.7668 | 76.68% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9472 | 94.72% |
| P-glycoprotein inhibitior | + | 0.7582 | 75.82% |
| P-glycoprotein substrate | + | 0.7927 | 79.27% |
| CYP3A4 substrate | + | 0.6670 | 66.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8112 | 81.12% |
| CYP3A4 inhibition | - | 0.8306 | 83.06% |
| CYP2C9 inhibition | - | 0.7974 | 79.74% |
| CYP2C19 inhibition | - | 0.7242 | 72.42% |
| CYP2D6 inhibition | - | 0.9076 | 90.76% |
| CYP1A2 inhibition | - | 0.7608 | 76.08% |
| CYP2C8 inhibition | - | 0.6553 | 65.53% |
| CYP inhibitory promiscuity | - | 0.7894 | 78.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6775 | 67.75% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9082 | 90.82% |
| Skin irritation | - | 0.7899 | 78.99% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6597 | 65.97% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5341 | 53.41% |
| skin sensitisation | - | 0.9046 | 90.46% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.4663 | 46.63% |
| Acute Oral Toxicity (c) | III | 0.6482 | 64.82% |
| Estrogen receptor binding | + | 0.8289 | 82.89% |
| Androgen receptor binding | + | 0.6491 | 64.91% |
| Thyroid receptor binding | + | 0.5918 | 59.18% |
| Glucocorticoid receptor binding | + | 0.6221 | 62.21% |
| Aromatase binding | + | 0.6507 | 65.07% |
| PPAR gamma | + | 0.7886 | 78.86% |
| Honey bee toxicity | - | 0.8204 | 82.04% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8830 | 88.30% |
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 | 99.72% | 98.95% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 99.21% | 96.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.50% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.42% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.12% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.98% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.22% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 95.66% | 88.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 94.95% | 92.97% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.87% | 97.64% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 94.42% | 92.12% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 93.98% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.75% | 97.09% |
| CHEMBL228 | P31645 | Serotonin transporter | 92.83% | 95.51% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.49% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.30% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.24% | 99.18% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.97% | 93.99% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 87.92% | 91.76% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.82% | 83.10% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.47% | 96.61% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.39% | 97.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.25% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.12% | 94.45% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.42% | 82.38% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.15% | 98.57% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.94% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.38% | 92.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.07% | 95.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.53% | 98.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.51% | 93.03% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.49% | 95.83% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.47% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.06% | 99.23% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 83.00% | 91.43% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.92% | 89.62% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.64% | 92.67% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.43% | 97.79% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.41% | 94.66% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 82.35% | 97.50% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 81.32% | 94.00% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 81.00% | 96.69% |
| CHEMBL1808 | P12821 | Angiotensin-converting enzyme | 80.34% | 93.39% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75149070 |
| LOTUS | LTS0138640 |
| wikiData | Q105175400 |