Cyclo-(Glycyl-L-Prolyl-L-Glutamyl)
| Internal ID | 976fde7b-661a-4515-91f6-c1e0b84283cb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-[(3S,11aS)-1,4,7-trioxo-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonin-3-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H17N3O5/c16-9-6-13-11(19)7(3-4-10(17)18)14-12(20)8-2-1-5-15(8)9/h7-8H,1-6H2,(H,13,19)(H,14,20)(H,17,18)/t7-,8-/m0/s1 |
| InChI Key | VGNAMNNHMPYOHS-YUMQZZPRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H17N3O5 |
| Molecular Weight | 283.28 g/mol |
| Exact Mass | 283.11682065 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -1.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| cyclo-(glycyl-L-prolyl-L-glutamyl) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5146 | 51.46% |
| Caco-2 | - | 0.7555 | 75.55% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6248 | 62.48% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.9144 | 91.44% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9003 | 90.03% |
| P-glycoprotein inhibitior | - | 0.9626 | 96.26% |
| P-glycoprotein substrate | - | 0.5052 | 50.52% |
| CYP3A4 substrate | - | 0.5156 | 51.56% |
| CYP2C9 substrate | - | 0.6090 | 60.90% |
| CYP2D6 substrate | - | 0.8316 | 83.16% |
| CYP3A4 inhibition | - | 0.9843 | 98.43% |
| CYP2C9 inhibition | - | 0.9525 | 95.25% |
| CYP2C19 inhibition | - | 0.9174 | 91.74% |
| CYP2D6 inhibition | - | 0.9598 | 95.98% |
| CYP1A2 inhibition | - | 0.9331 | 93.31% |
| CYP2C8 inhibition | - | 0.8785 | 87.85% |
| CYP inhibitory promiscuity | - | 0.9902 | 99.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6652 | 66.52% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9513 | 95.13% |
| Skin irritation | - | 0.7531 | 75.31% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7815 | 78.15% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9216 | 92.16% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7750 | 77.50% |
| Acute Oral Toxicity (c) | III | 0.5425 | 54.25% |
| Estrogen receptor binding | - | 0.6786 | 67.86% |
| Androgen receptor binding | - | 0.6061 | 60.61% |
| Thyroid receptor binding | - | 0.6906 | 69.06% |
| Glucocorticoid receptor binding | + | 0.5442 | 54.42% |
| Aromatase binding | - | 0.6943 | 69.43% |
| PPAR gamma | - | 0.6482 | 64.82% |
| Honey bee toxicity | - | 0.9522 | 95.22% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.7756 | 77.56% |
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 | 97.34% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.42% | 98.95% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 93.24% | 95.62% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.86% | 97.05% |
| CHEMBL228 | P31645 | Serotonin transporter | 91.11% | 95.51% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.47% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.09% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.02% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.28% | 93.03% |
| CHEMBL4071 | P08311 | Cathepsin G | 84.41% | 94.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.36% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.72% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.24% | 93.04% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.00% | 97.64% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.69% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.58% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.54% | 97.09% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.08% | 90.71% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.02% | 91.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.38% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11277548 |
| LOTUS | LTS0244597 |
| wikiData | Q105285914 |