(3S,8S,8aS)-3-benzyl-8-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
| Internal ID | 19c06494-b859-4615-99f4-c59ca135b1cf |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,8S,8aS)-3-benzyl-8-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H16N2O3/c17-11-6-7-16-12(11)13(18)15-10(14(16)19)8-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18)/t10-,11-,12-/m0/s1 |
| InChI Key | MZGYUVNMCYKVFH-SRVKXCTJSA-N |
| Popularity | 2 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 |
| There are no found synonyms. |
![2D Structure of (3S,8S,8aS)-3-benzyl-8-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3s8s8as-3-benzyl-8-hydroxy-236788a-hexahydropyrrolo12-apyrazine-14-dione.jpg "2D Structure of (3S,8S,8aS)-3-benzyl-8-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9184 | 91.84% |
| Caco-2 | + | 0.7587 | 75.87% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8357 | 83.57% |
| OATP2B1 inhibitior | - | 0.8629 | 86.29% |
| OATP1B1 inhibitior | + | 0.9291 | 92.91% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7399 | 73.99% |
| BSEP inhibitior | - | 0.8057 | 80.57% |
| P-glycoprotein inhibitior | - | 0.9578 | 95.78% |
| P-glycoprotein substrate | - | 0.6033 | 60.33% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7138 | 71.38% |
| CYP3A4 inhibition | - | 0.8786 | 87.86% |
| CYP2C9 inhibition | - | 0.8824 | 88.24% |
| CYP2C19 inhibition | - | 0.8496 | 84.96% |
| CYP2D6 inhibition | - | 0.8097 | 80.97% |
| CYP1A2 inhibition | - | 0.9386 | 93.86% |
| CYP2C8 inhibition | - | 0.9016 | 90.16% |
| CYP inhibitory promiscuity | - | 0.8408 | 84.08% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6583 | 65.83% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9956 | 99.56% |
| Skin irritation | - | 0.8099 | 80.99% |
| Skin corrosion | - | 0.9475 | 94.75% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5502 | 55.02% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.9115 | 91.15% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.5890 | 58.90% |
| Acute Oral Toxicity (c) | III | 0.5137 | 51.37% |
| Estrogen receptor binding | - | 0.7509 | 75.09% |
| Androgen receptor binding | - | 0.6830 | 68.30% |
| Thyroid receptor binding | - | 0.7832 | 78.32% |
| Glucocorticoid receptor binding | + | 0.5701 | 57.01% |
| Aromatase binding | - | 0.5158 | 51.58% |
| PPAR gamma | - | 0.7006 | 70.06% |
| Honey bee toxicity | - | 0.9376 | 93.76% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.8647 | 86.47% |
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 | 98.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.76% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.97% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.91% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.52% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.63% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.68% | 90.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.50% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.00% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.16% | 95.89% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.43% | 96.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.05% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.67% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162939087 |
| LOTUS | LTS0135863 |
| wikiData | Q105175469 |