cyclo(L-Phe-trans-4-hydroxy-L-Pro)
| Internal ID | 8d08ec6e-5342-424c-b7e2-91607e4acd97 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,7R,8aS)-3-benzyl-7-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
| SMILES (Canonical) | C1C(CN2C1C(=O)NC(C2=O)CC3=CC=CC=C3)O |
| SMILES (Isomeric) | C1[C@H](CN2[C@@H]1C(=O)N[C@H](C2=O)CC3=CC=CC=C3)O |
| InChI | InChI=1S/C14H16N2O3/c17-10-7-12-13(18)15-11(14(19)16(12)8-10)6-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18)/t10-,11+,12+/m1/s1 |
| InChI Key | PYQJYHACQOBZLF-WOPDTQHZSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C14H16N2O3 |
| Molecular Weight | 260.29 g/mol |
| Exact Mass | 260.11609238 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | -0.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 118477-06-8 |
| Cyclo(L-phenylalanyl-trans-4-hydroxy-L-proline) |
| (3S,7R,8aS)-3-benzyl-7-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
| L-Phe-trans-4-hydroxy-L-Pro |
| CHEMBL3740025 |
| SCHEMBL13657922 |
| BDBM163707 |
| AKOS032948256 |
| FS-8666 |
| Cyclo L-OH-Pro-L-Phe (Fr. 1-4) |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9674 | 96.74% |
| Caco-2 | + | 0.8055 | 80.55% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8613 | 86.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9046 | 90.46% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7992 | 79.92% |
| P-glycoprotein inhibitior | - | 0.9740 | 97.40% |
| P-glycoprotein substrate | - | 0.5784 | 57.84% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7138 | 71.38% |
| CYP3A4 inhibition | - | 0.8894 | 88.94% |
| CYP2C9 inhibition | - | 0.8369 | 83.69% |
| CYP2C19 inhibition | - | 0.7893 | 78.93% |
| CYP2D6 inhibition | - | 0.8900 | 89.00% |
| CYP1A2 inhibition | - | 0.9448 | 94.48% |
| CYP2C8 inhibition | - | 0.8457 | 84.57% |
| CYP inhibitory promiscuity | - | 0.8182 | 81.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6465 | 64.65% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.9956 | 99.56% |
| Skin irritation | - | 0.7959 | 79.59% |
| Skin corrosion | - | 0.9516 | 95.16% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5217 | 52.17% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6176 | 61.76% |
| skin sensitisation | - | 0.9116 | 91.16% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.4639 | 46.39% |
| Acute Oral Toxicity (c) | III | 0.5590 | 55.90% |
| Estrogen receptor binding | - | 0.7342 | 73.42% |
| Androgen receptor binding | - | 0.4849 | 48.49% |
| Thyroid receptor binding | - | 0.8222 | 82.22% |
| Glucocorticoid receptor binding | + | 0.5435 | 54.35% |
| Aromatase binding | + | 0.5339 | 53.39% |
| PPAR gamma | - | 0.7010 | 70.10% |
| Honey bee toxicity | - | 0.9025 | 90.25% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.5725 | 57.25% |
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 | 98.35% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.30% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.19% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.82% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.72% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.15% | 93.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.77% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.19% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.91% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.67% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.37% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.72% | 86.33% |
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 | 10467786 |
| LOTUS | LTS0026623 |
| wikiData | Q77492302 |