Cyclo(-his-phe)
| Internal ID | f626c847-6a8d-4b56-861e-0fb8ccee5cf5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16N4O2/c20-14-12(6-10-4-2-1-3-5-10)18-15(21)13(19-14)7-11-8-16-9-17-11/h1-5,8-9,12-13H,6-7H2,(H,16,17)(H,18,21)(H,19,20)/t12-,13-/m0/s1 |
| InChI Key | HLXXMJDWTBXTOR-STQMWFEESA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C15H16N4O2 |
| Molecular Weight | 284.31 g/mol |
| Exact Mass | 284.12732577 g/mol |
| Topological Polar Surface Area (TPSA) | 86.90 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.18 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| Cyclo(His-Phe) |
| (3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione |
| SCHEMBL9665668 |
| HY-P5028 |
| MFCD00135317 |
| cyclo[(s)-histidyl-(s)-phenylalanyl] |
| CS-0675764 |
| (3S,6S)-3-((1H-imidazol-4-yl)methyl)-6-benzylpiperazine-2,5-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9647 | 96.47% |
| Caco-2 | + | 0.6157 | 61.57% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4601 | 46.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9129 | 91.29% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7216 | 72.16% |
| BSEP inhibitior | + | 0.6368 | 63.68% |
| P-glycoprotein inhibitior | - | 0.8907 | 89.07% |
| P-glycoprotein substrate | - | 0.7632 | 76.32% |
| CYP3A4 substrate | - | 0.5945 | 59.45% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8735 | 87.35% |
| CYP3A4 inhibition | - | 0.5097 | 50.97% |
| CYP2C9 inhibition | - | 0.8357 | 83.57% |
| CYP2C19 inhibition | - | 0.7692 | 76.92% |
| CYP2D6 inhibition | - | 0.8747 | 87.47% |
| CYP1A2 inhibition | - | 0.7838 | 78.38% |
| CYP2C8 inhibition | + | 0.5620 | 56.20% |
| CYP inhibitory promiscuity | - | 0.5582 | 55.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.7173 | 71.73% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9772 | 97.72% |
| Skin irritation | - | 0.8143 | 81.43% |
| Skin corrosion | - | 0.9594 | 95.94% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6446 | 64.46% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5999 | 59.99% |
| skin sensitisation | - | 0.9155 | 91.55% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4700 | 47.00% |
| Acute Oral Toxicity (c) | III | 0.6436 | 64.36% |
| Estrogen receptor binding | + | 0.6050 | 60.50% |
| Androgen receptor binding | - | 0.5442 | 54.42% |
| Thyroid receptor binding | - | 0.8240 | 82.40% |
| Glucocorticoid receptor binding | + | 0.5866 | 58.66% |
| Aromatase binding | + | 0.6457 | 64.57% |
| PPAR gamma | - | 0.6682 | 66.82% |
| Honey bee toxicity | - | 0.8661 | 86.61% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.8409 | 84.09% |
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 |
|---|---|---|---|---|
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.95% | 97.64% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.02% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.13% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.74% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.46% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.24% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.09% | 85.14% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 84.86% | 87.50% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 84.23% | 98.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.76% | 93.03% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.04% | 98.59% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.50% | 97.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 7408279 |
| LOTUS | LTS0024876 |
| wikiData | Q105030393 |