diketopiperazine Pro-Arg
| Internal ID | bbd7e33a-c8ce-4ee6-941d-4fedf12738ec |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 2-[3-(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)propyl]guanidine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14) |
| InChI Key | ZRJHYOXNWCMGMW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H19N5O2 |
| Molecular Weight | 253.30 g/mol |
| Exact Mass | 253.15387487 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -1.47 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| diketopiperazine Pro-Arg |
| SCHEMBL4309183 |
| CHEBI:194579 |
| 1-(3-(1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl)propyl)guanidine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9676 | 96.76% |
| Caco-2 | - | 0.5895 | 58.95% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5942 | 59.42% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.9099 | 90.99% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.9344 | 93.44% |
| P-glycoprotein inhibitior | - | 0.9294 | 92.94% |
| P-glycoprotein substrate | + | 0.6126 | 61.26% |
| CYP3A4 substrate | - | 0.5064 | 50.64% |
| CYP2C9 substrate | - | 0.8210 | 82.10% |
| CYP2D6 substrate | - | 0.7677 | 76.77% |
| CYP3A4 inhibition | - | 0.9524 | 95.24% |
| CYP2C9 inhibition | - | 0.8722 | 87.22% |
| CYP2C19 inhibition | - | 0.8320 | 83.20% |
| CYP2D6 inhibition | - | 0.8805 | 88.05% |
| CYP1A2 inhibition | - | 0.8073 | 80.73% |
| CYP2C8 inhibition | - | 0.8976 | 89.76% |
| CYP inhibitory promiscuity | - | 0.9781 | 97.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6218 | 62.18% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.8596 | 85.96% |
| Skin irritation | - | 0.7368 | 73.68% |
| Skin corrosion | - | 0.8955 | 89.55% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6982 | 69.82% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6588 | 65.88% |
| skin sensitisation | - | 0.8810 | 88.10% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6711 | 67.11% |
| Acute Oral Toxicity (c) | III | 0.5591 | 55.91% |
| Estrogen receptor binding | - | 0.5834 | 58.34% |
| Androgen receptor binding | - | 0.7187 | 71.87% |
| Thyroid receptor binding | - | 0.5606 | 56.06% |
| Glucocorticoid receptor binding | - | 0.4793 | 47.93% |
| Aromatase binding | - | 0.5185 | 51.85% |
| PPAR gamma | - | 0.5355 | 53.55% |
| Honey bee toxicity | - | 0.9545 | 95.45% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.8797 | 87.97% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.94% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 95.97% | 97.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.96% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.45% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.17% | 91.11% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 93.98% | 95.62% |
| CHEMBL204 | P00734 | Thrombin | 92.60% | 96.01% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.48% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.37% | 95.89% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 90.10% | 91.76% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.41% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.82% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.20% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.75% | 97.64% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.54% | 80.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.47% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.34% | 97.25% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.02% | 94.66% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.00% | 93.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.46% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.49% | 90.08% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.82% | 95.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.06% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21778598 |
| LOTUS | LTS0186461 |
| wikiData | Q104202721 |