Cyclo(Phenylalanyl-N-methyltyrosyl)
| Internal ID | 29e62874-c0ce-4387-a06e-2e32d9a6f0b7 |
| 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-[(4-hydroxyphenyl)methyl]-1-methylpiperazine-2,5-dione |
| SMILES (Canonical) | CN1C(C(=O)NC(C1=O)CC2=CC=CC=C2)CC3=CC=C(C=C3)O |
| SMILES (Isomeric) | CN1[C@H](C(=O)N[C@H](C1=O)CC2=CC=CC=C2)CC3=CC=C(C=C3)O |
| InChI | InChI=1S/C19H20N2O3/c1-21-17(12-14-7-9-15(22)10-8-14)18(23)20-16(19(21)24)11-13-5-3-2-4-6-13/h2-10,16-17,22H,11-12H2,1H3,(H,20,23)/t16-,17-/m0/s1 |
| InChI Key | IBZMTPLALCQRQV-IRXDYDNUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H20N2O3 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.14739250 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9267 | 92.67% |
| Caco-2 | + | 0.6958 | 69.58% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7034 | 70.34% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8330 | 83.30% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7281 | 72.81% |
| BSEP inhibitior | + | 0.6574 | 65.74% |
| P-glycoprotein inhibitior | - | 0.7440 | 74.40% |
| P-glycoprotein substrate | - | 0.5086 | 50.86% |
| CYP3A4 substrate | + | 0.5409 | 54.09% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.7874 | 78.74% |
| CYP3A4 inhibition | - | 0.8397 | 83.97% |
| CYP2C9 inhibition | - | 0.8968 | 89.68% |
| CYP2C19 inhibition | - | 0.8333 | 83.33% |
| CYP2D6 inhibition | - | 0.8533 | 85.33% |
| CYP1A2 inhibition | - | 0.9118 | 91.18% |
| CYP2C8 inhibition | + | 0.4510 | 45.10% |
| CYP inhibitory promiscuity | - | 0.9040 | 90.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7923 | 79.23% |
| Carcinogenicity (trinary) | Non-required | 0.6318 | 63.18% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9859 | 98.59% |
| Skin irritation | - | 0.7807 | 78.07% |
| Skin corrosion | - | 0.9505 | 95.05% |
| Ames mutagenesis | - | 0.6808 | 68.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7883 | 78.83% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6085 | 60.85% |
| skin sensitisation | - | 0.9067 | 90.67% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8337 | 83.37% |
| Nephrotoxicity | - | 0.6690 | 66.90% |
| Acute Oral Toxicity (c) | III | 0.6954 | 69.54% |
| Estrogen receptor binding | + | 0.7422 | 74.22% |
| Androgen receptor binding | + | 0.6705 | 67.05% |
| Thyroid receptor binding | - | 0.7498 | 74.98% |
| Glucocorticoid receptor binding | + | 0.6179 | 61.79% |
| Aromatase binding | - | 0.5172 | 51.72% |
| PPAR gamma | - | 0.6916 | 69.16% |
| Honey bee toxicity | - | 0.9422 | 94.22% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.5454 | 54.54% |
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 | 99.43% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.15% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.77% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.69% | 85.14% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.57% | 90.93% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.68% | 94.62% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.98% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.57% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.44% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.13% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.06% | 95.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.43% | 89.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.16% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.06% | 95.89% |
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 | 139583616 |
| LOTUS | LTS0180744 |
| wikiData | Q75064602 |