cyclo[DL-Glu-DL-Pro-DL-Met]
| Internal ID | 2552d10b-ee6b-43e9-b4bb-26d864545752 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-[3-(2-methylsulfanylethyl)-1,4,7-trioxo-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonin-6-yl]propanoic acid |
| SMILES (Canonical) | CSCCC1C(=O)NC(C(=O)N2CCCC2C(=O)N1)CCC(=O)O |
| SMILES (Isomeric) | CSCCC1C(=O)NC(C(=O)N2CCCC2C(=O)N1)CCC(=O)O |
| InChI | InChI=1S/C15H23N3O5S/c1-24-8-6-9-13(21)17-10(4-5-12(19)20)15(23)18-7-2-3-11(18)14(22)16-9/h9-11H,2-8H2,1H3,(H,16,22)(H,17,21)(H,19,20) |
| InChI Key | BINXEQIRYMUAAD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H23N3O5S |
| Molecular Weight | 357.40 g/mol |
| Exact Mass | 357.13584202 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.42 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Glu-DL-Pro-DL-Met]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-glu-dl-pro-dl-met.jpg "2D Structure of cyclo[DL-Glu-DL-Pro-DL-Met]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.6965 | 69.65% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4792 | 47.92% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8808 | 88.08% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7030 | 70.30% |
| P-glycoprotein inhibitior | - | 0.8753 | 87.53% |
| P-glycoprotein substrate | + | 0.5303 | 53.03% |
| CYP3A4 substrate | + | 0.5179 | 51.79% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8413 | 84.13% |
| CYP3A4 inhibition | - | 0.9838 | 98.38% |
| CYP2C9 inhibition | - | 0.9032 | 90.32% |
| CYP2C19 inhibition | - | 0.8966 | 89.66% |
| CYP2D6 inhibition | - | 0.9403 | 94.03% |
| CYP1A2 inhibition | - | 0.9515 | 95.15% |
| CYP2C8 inhibition | - | 0.8104 | 81.04% |
| CYP inhibitory promiscuity | - | 0.9964 | 99.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6426 | 64.26% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9785 | 97.85% |
| Skin irritation | - | 0.7528 | 75.28% |
| Skin corrosion | - | 0.9275 | 92.75% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7384 | 73.84% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9003 | 90.03% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5580 | 55.80% |
| Acute Oral Toxicity (c) | III | 0.6272 | 62.72% |
| Estrogen receptor binding | - | 0.5662 | 56.62% |
| Androgen receptor binding | - | 0.6886 | 68.86% |
| Thyroid receptor binding | - | 0.5825 | 58.25% |
| Glucocorticoid receptor binding | - | 0.5536 | 55.36% |
| Aromatase binding | - | 0.7869 | 78.69% |
| PPAR gamma | + | 0.5590 | 55.90% |
| Honey bee toxicity | - | 0.9563 | 95.63% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.4109 | 41.09% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.94% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 93.37% | 97.05% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.96% | 90.08% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.04% | 82.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.70% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.36% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.02% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.92% | 93.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.24% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.98% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.72% | 90.71% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.49% | 95.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.32% | 99.23% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 83.42% | 90.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.97% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.76% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.11% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.68% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162914858 |
| LOTUS | LTS0235165 |
| wikiData | Q103816776 |