Cyclo(4-hydroxy-R-Pro-S-Leu)
| Internal ID | 24241c47-f205-4ffe-8b8e-88348e3c1def |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,7R,8aR)-7-hydroxy-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H18N2O3/c1-6(2)3-8-11(16)13-5-7(14)4-9(13)10(15)12-8/h6-9,14H,3-5H2,1-2H3,(H,12,15)/t7-,8+,9-/m1/s1 |
| InChI Key | YEHIUWVXPQQDMC-HRDYMLBCSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C11H18N2O3 |
| Molecular Weight | 226.27 g/mol |
| Exact Mass | 226.13174244 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| Cyclo(4-hydroxy-R-Pro-S-Leu) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9639 | 96.39% |
| Caco-2 | + | 0.6683 | 66.83% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8027 | 80.27% |
| OATP2B1 inhibitior | - | 0.8471 | 84.71% |
| OATP1B1 inhibitior | + | 0.9083 | 90.83% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9296 | 92.96% |
| P-glycoprotein inhibitior | - | 0.9714 | 97.14% |
| P-glycoprotein substrate | + | 0.6087 | 60.87% |
| CYP3A4 substrate | - | 0.5252 | 52.52% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.8034 | 80.34% |
| CYP3A4 inhibition | - | 0.9710 | 97.10% |
| CYP2C9 inhibition | - | 0.9074 | 90.74% |
| CYP2C19 inhibition | - | 0.8687 | 86.87% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | - | 0.9556 | 95.56% |
| CYP2C8 inhibition | - | 0.9825 | 98.25% |
| CYP inhibitory promiscuity | - | 0.9335 | 93.35% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6540 | 65.40% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9302 | 93.02% |
| Skin irritation | - | 0.7778 | 77.78% |
| Skin corrosion | - | 0.9280 | 92.80% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7115 | 71.15% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6801 | 68.01% |
| skin sensitisation | - | 0.9000 | 90.00% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5528 | 55.28% |
| Acute Oral Toxicity (c) | III | 0.6069 | 60.69% |
| Estrogen receptor binding | - | 0.7311 | 73.11% |
| Androgen receptor binding | - | 0.5585 | 55.85% |
| Thyroid receptor binding | - | 0.5580 | 55.80% |
| Glucocorticoid receptor binding | - | 0.5604 | 56.04% |
| Aromatase binding | - | 0.7888 | 78.88% |
| PPAR gamma | - | 0.8353 | 83.53% |
| Honey bee toxicity | - | 0.8970 | 89.70% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.5886 | 58.86% |
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 | 98.58% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.43% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.91% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.90% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.54% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.13% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.78% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.94% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.02% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.17% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.25% | 98.03% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.78% | 95.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.62% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10537232 |
| LOTUS | LTS0030029 |
| wikiData | Q75052723 |