Cyclo-(L-tyrosyl-trans-4-hydroxy-L-proline)
| Internal ID | 24aaa7db-4b39-4658-aa4d-1c2c04cc1111 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,7R,8aS)-7-hydroxy-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
| SMILES (Canonical) | C1C(CN2C1C(=O)NC(C2=O)CC3=CC=C(C=C3)O)O |
| SMILES (Isomeric) | C1[C@H](CN2[C@@H]1C(=O)N[C@H](C2=O)CC3=CC=C(C=C3)O)O |
| InChI | InChI=1S/C14H16N2O4/c17-9-3-1-8(2-4-9)5-11-14(20)16-7-10(18)6-12(16)13(19)15-11/h1-4,10-12,17-18H,5-7H2,(H,15,19)/t10-,11+,12+/m1/s1 |
| InChI Key | JEKJKMJDASOZRW-WOPDTQHZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H16N2O4 |
| Molecular Weight | 276.29 g/mol |
| Exact Mass | 276.11100700 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.61 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| Cyclo-(L-tyrosyl-trans-4-hydroxy-L-proline) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9411 | 94.11% |
| Caco-2 | + | 0.7777 | 77.77% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8493 | 84.93% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.8615 | 86.15% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8173 | 81.73% |
| P-glycoprotein inhibitior | - | 0.9728 | 97.28% |
| P-glycoprotein substrate | + | 0.6034 | 60.34% |
| CYP3A4 substrate | + | 0.5439 | 54.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7120 | 71.20% |
| CYP3A4 inhibition | - | 0.9312 | 93.12% |
| CYP2C9 inhibition | - | 0.8391 | 83.91% |
| CYP2C19 inhibition | - | 0.8532 | 85.32% |
| CYP2D6 inhibition | - | 0.8980 | 89.80% |
| CYP1A2 inhibition | - | 0.9474 | 94.74% |
| CYP2C8 inhibition | - | 0.6522 | 65.22% |
| CYP inhibitory promiscuity | - | 0.8202 | 82.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6251 | 62.51% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9799 | 97.99% |
| Skin irritation | - | 0.7928 | 79.28% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6053 | 60.53% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9058 | 90.58% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.4852 | 48.52% |
| Acute Oral Toxicity (c) | III | 0.6093 | 60.93% |
| Estrogen receptor binding | - | 0.6012 | 60.12% |
| Androgen receptor binding | + | 0.6257 | 62.57% |
| Thyroid receptor binding | - | 0.7679 | 76.79% |
| Glucocorticoid receptor binding | - | 0.5098 | 50.98% |
| Aromatase binding | - | 0.5840 | 58.40% |
| PPAR gamma | - | 0.6839 | 68.39% |
| Honey bee toxicity | - | 0.8364 | 83.64% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.4185 | 41.85% |
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 | 97.88% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.59% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.28% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.75% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.90% | 90.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.90% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.50% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.71% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.77% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.74% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.45% | 97.25% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.21% | 97.64% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.03% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.67% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.35% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.67% | 82.38% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.56% | 85.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.61% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587626 |
| LOTUS | LTS0174543 |
| wikiData | Q77570677 |