Cyclo-trans-4-L-Hydroxyprolyl-L-serine
| Internal ID | e756b3d1-02f6-4934-9966-ac751d2c7094 |
| 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-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
| SMILES (Canonical) | C1C(CN2C1C(=O)NC(C2=O)CO)O |
| SMILES (Isomeric) | C1[C@H](CN2[C@@H]1C(=O)N[C@H](C2=O)CO)O |
| InChI | InChI=1S/C8H12N2O4/c11-3-5-8(14)10-2-4(12)1-6(10)7(13)9-5/h4-6,11-12H,1-3H2,(H,9,13)/t4-,5+,6+/m1/s1 |
| InChI Key | FUYZNZHRVJWTLT-SRQIZXRXSA-N |
| Popularity | 25 references in papers |
| Molecular Formula | C8H12N2O4 |
| Molecular Weight | 200.19 g/mol |
| Exact Mass | 200.07970687 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -2.56 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| Cyclo-trans-4-L-Hydroxyprolyl-L-serine |
| 211868-63-2 |
| JBP 485 |
| CHEMBL2229108 |
| (3S,7R,8aS)-Hexahydro-7-hydroxy-3-(hydroxymethyl)-pyrrolo[1,2-a]pyrazine-1,4-dione |
| DTXSID701043599 |
| BDBM50519220 |
| (3S,7R,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8770 | 87.70% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6452 | 64.52% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.9085 | 90.85% |
| OATP1B3 inhibitior | + | 0.9432 | 94.32% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9474 | 94.74% |
| P-glycoprotein inhibitior | - | 0.9880 | 98.80% |
| P-glycoprotein substrate | - | 0.6360 | 63.60% |
| CYP3A4 substrate | - | 0.5702 | 57.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7827 | 78.27% |
| CYP3A4 inhibition | - | 0.9876 | 98.76% |
| CYP2C9 inhibition | - | 0.9664 | 96.64% |
| CYP2C19 inhibition | - | 0.9607 | 96.07% |
| CYP2D6 inhibition | - | 0.9551 | 95.51% |
| CYP1A2 inhibition | - | 0.9403 | 94.03% |
| CYP2C8 inhibition | - | 0.9796 | 97.96% |
| CYP inhibitory promiscuity | - | 0.9879 | 98.79% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6482 | 64.82% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.7889 | 78.89% |
| Skin irritation | - | 0.7388 | 73.88% |
| Skin corrosion | - | 0.9355 | 93.55% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7086 | 70.86% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6823 | 68.23% |
| skin sensitisation | - | 0.9010 | 90.10% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.7630 | 76.30% |
| Acute Oral Toxicity (c) | III | 0.5001 | 50.01% |
| Estrogen receptor binding | - | 0.8393 | 83.93% |
| Androgen receptor binding | - | 0.6189 | 61.89% |
| Thyroid receptor binding | - | 0.6945 | 69.45% |
| Glucocorticoid receptor binding | - | 0.5963 | 59.63% |
| Aromatase binding | - | 0.8019 | 80.19% |
| PPAR gamma | - | 0.6908 | 69.08% |
| Honey bee toxicity | - | 0.9224 | 92.24% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5952 | 59.52% |
| Fish aquatic toxicity | - | 0.9096 | 90.96% |
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 | 94.49% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.43% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.78% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.85% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.91% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.06% | 98.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.78% | 90.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.32% | 82.69% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.07% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.99% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.25% | 91.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.64% | 97.05% |
| 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 | 9815587 |
| LOTUS | LTS0252648 |
| wikiData | Q105002200 |