cyclo[D-Glu-Pro-Glu-Pro]
| Internal ID | ddbed38f-fb5a-4c42-9ec3-6b0a7884284c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-[(3S,6S,12R,15S)-12-(2-carboxyethyl)-2,5,11,14-tetraoxo-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecan-3-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28N4O8/c25-15(26)7-5-11-19(31)23-9-1-3-13(23)17(29)21-12(6-8-16(27)28)20(32)24-10-2-4-14(24)18(30)22-11/h11-14H,1-10H2,(H,21,29)(H,22,30)(H,25,26)(H,27,28)/t11-,12+,13-,14-/m0/s1 |
| InChI Key | BOVBRDXZRVJXLF-CRWXNKLISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28N4O8 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.19071386 g/mol |
| Topological Polar Surface Area (TPSA) | 173.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -1.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of cyclo[D-Glu-Pro-Glu-Pro]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclod-glu-pro-glu-pro.jpg "2D Structure of cyclo[D-Glu-Pro-Glu-Pro]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5818 | 58.18% |
| Caco-2 | - | 0.8608 | 86.08% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7027 | 70.27% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.9172 | 91.72% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7681 | 76.81% |
| P-glycoprotein inhibitior | - | 0.6400 | 64.00% |
| P-glycoprotein substrate | - | 0.7097 | 70.97% |
| CYP3A4 substrate | - | 0.5857 | 58.57% |
| CYP2C9 substrate | - | 0.6090 | 60.90% |
| CYP2D6 substrate | - | 0.8316 | 83.16% |
| CYP3A4 inhibition | - | 0.9820 | 98.20% |
| CYP2C9 inhibition | - | 0.9596 | 95.96% |
| CYP2C19 inhibition | - | 0.9247 | 92.47% |
| CYP2D6 inhibition | - | 0.9578 | 95.78% |
| CYP1A2 inhibition | - | 0.9475 | 94.75% |
| CYP2C8 inhibition | - | 0.9442 | 94.42% |
| CYP inhibitory promiscuity | - | 0.9856 | 98.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6448 | 64.48% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9000 | 90.00% |
| Skin irritation | - | 0.7486 | 74.86% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7334 | 73.34% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9307 | 93.07% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6973 | 69.73% |
| Acute Oral Toxicity (c) | III | 0.5188 | 51.88% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.5824 | 58.24% |
| Thyroid receptor binding | - | 0.5553 | 55.53% |
| Glucocorticoid receptor binding | - | 0.6002 | 60.02% |
| Aromatase binding | - | 0.5574 | 55.74% |
| PPAR gamma | - | 0.5386 | 53.86% |
| Honey bee toxicity | - | 0.9774 | 97.74% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.7050 | 70.50% |
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 | 97.52% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.13% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.00% | 85.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 94.11% | 97.05% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 91.29% | 95.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.89% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.84% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.32% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.53% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.00% | 90.08% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.87% | 82.38% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.74% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.28% | 94.45% |
| CHEMBL228 | P31645 | Serotonin transporter | 83.34% | 95.51% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.31% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.20% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.61% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.53% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.17% | 93.04% |
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 | 162877133 |
| LOTUS | LTS0048114 |
| wikiData | Q104940717 |