cyclo[DL-Glu-DL-Val-DL-Glu-DL-Val]
| Internal ID | e198e723-89fb-4a64-9622-8b443f96a691 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 3-[8-(2-carboxyethyl)-3,6,9,12-tetraoxo-5,11-di(propan-2-yl)-1,4,7,10-tetrazacyclododec-2-yl]propanoic acid |
| SMILES (Canonical) | CC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCC(=O)O)C(C)C)CCC(=O)O |
| SMILES (Isomeric) | CC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCC(=O)O)C(C)C)CCC(=O)O |
| InChI | InChI=1S/C20H32N4O8/c1-9(2)15-19(31)21-12(6-8-14(27)28)18(30)24-16(10(3)4)20(32)22-11(17(29)23-15)5-7-13(25)26/h9-12,15-16H,5-8H2,1-4H3,(H,21,31)(H,22,32)(H,23,29)(H,24,30)(H,25,26)(H,27,28) |
| InChI Key | FEOVECRLHWBHQB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32N4O8 |
| Molecular Weight | 456.50 g/mol |
| Exact Mass | 456.22201399 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -1.02 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Glu-DL-Val-DL-Glu-DL-Val]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-glu-dl-val-dl-glu-dl-val.jpg "2D Structure of cyclo[DL-Glu-DL-Val-DL-Glu-DL-Val]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6680 | 66.80% |
| Caco-2 | - | 0.8271 | 82.71% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7608 | 76.08% |
| OATP2B1 inhibitior | - | 0.7139 | 71.39% |
| OATP1B1 inhibitior | + | 0.9029 | 90.29% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9640 | 96.40% |
| BSEP inhibitior | - | 0.8899 | 88.99% |
| P-glycoprotein inhibitior | - | 0.5458 | 54.58% |
| P-glycoprotein substrate | - | 0.7572 | 75.72% |
| CYP3A4 substrate | - | 0.6571 | 65.71% |
| CYP2C9 substrate | + | 0.6346 | 63.46% |
| CYP2D6 substrate | - | 0.8865 | 88.65% |
| CYP3A4 inhibition | - | 0.9354 | 93.54% |
| CYP2C9 inhibition | - | 0.9564 | 95.64% |
| CYP2C19 inhibition | - | 0.9392 | 93.92% |
| CYP2D6 inhibition | - | 0.9620 | 96.20% |
| CYP1A2 inhibition | - | 0.9569 | 95.69% |
| CYP2C8 inhibition | - | 0.9792 | 97.92% |
| CYP inhibitory promiscuity | - | 0.9902 | 99.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7017 | 70.17% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9426 | 94.26% |
| Skin irritation | - | 0.8123 | 81.23% |
| Skin corrosion | - | 0.9162 | 91.62% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5569 | 55.69% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9066 | 90.66% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7650 | 76.50% |
| Acute Oral Toxicity (c) | III | 0.6185 | 61.85% |
| Estrogen receptor binding | + | 0.6079 | 60.79% |
| Androgen receptor binding | - | 0.5484 | 54.84% |
| Thyroid receptor binding | + | 0.5844 | 58.44% |
| Glucocorticoid receptor binding | + | 0.5818 | 58.18% |
| Aromatase binding | + | 0.5614 | 56.14% |
| PPAR gamma | + | 0.6482 | 64.82% |
| Honey bee toxicity | - | 0.9767 | 97.67% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.8474 | 84.74% |
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 | 96.98% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.05% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.02% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.46% | 83.82% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.27% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.80% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.70% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.18% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.21% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.37% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.95% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.40% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.71% | 95.56% |
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 | 162814581 |
| LOTUS | LTS0251251 |
| wikiData | Q103818934 |