(R)-Hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
| Internal ID | 120300ab-1d19-40ca-80b1-5bb99870cc22 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (8aR)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m1/s1 |
| InChI Key | OWOHLURDBZHNGG-RXMQYKEDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C7H10N2O2 |
| Molecular Weight | 154.17 g/mol |
| Exact Mass | 154.074227566 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 96193-26-9 |
| (8aR)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
| MFCD14636653 |
| (8aR)-octahydropyrrolo[1,2-a]piperazine-1,4-dione |
| SCHEMBL4243772 |
| CHEMBL3792710 |
| OWOHLURDBZHNGG-RXMQYKEDSA-N |
| AKOS022171461 |
| AS-68534 |
| CS-0046916 |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of (R)-Hexahydropyrrolo[1,2-a]pyrazine-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/r-hexahydropyrrolo12-apyrazine-14-dione.jpg "2D Structure of (R)-Hexahydropyrrolo[1,2-a]pyrazine-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9851 | 98.51% |
| Caco-2 | - | 0.6225 | 62.25% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5873 | 58.73% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.9600 | 96.00% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.9566 | 95.66% |
| P-glycoprotein inhibitior | - | 0.9898 | 98.98% |
| P-glycoprotein substrate | - | 0.7908 | 79.08% |
| CYP3A4 substrate | - | 0.5938 | 59.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7965 | 79.65% |
| CYP3A4 inhibition | - | 0.9930 | 99.30% |
| CYP2C9 inhibition | - | 0.9212 | 92.12% |
| CYP2C19 inhibition | - | 0.8527 | 85.27% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | - | 0.8054 | 80.54% |
| CYP2C8 inhibition | - | 0.9793 | 97.93% |
| CYP inhibitory promiscuity | - | 0.9350 | 93.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6943 | 69.43% |
| Eye corrosion | - | 0.9727 | 97.27% |
| Eye irritation | + | 0.7910 | 79.10% |
| Skin irritation | - | 0.7680 | 76.80% |
| Skin corrosion | - | 0.8904 | 89.04% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7552 | 75.52% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | - | 0.9264 | 92.64% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4877 | 48.77% |
| Acute Oral Toxicity (c) | III | 0.5211 | 52.11% |
| Estrogen receptor binding | - | 0.9550 | 95.50% |
| Androgen receptor binding | - | 0.6436 | 64.36% |
| Thyroid receptor binding | - | 0.8393 | 83.93% |
| Glucocorticoid receptor binding | - | 0.8032 | 80.32% |
| Aromatase binding | - | 0.8064 | 80.64% |
| PPAR gamma | - | 0.7661 | 76.61% |
| Honey bee toxicity | - | 0.9169 | 91.69% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.9568 | 95.68% |
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 |
|---|---|---|---|---|
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 93.47% | 97.05% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 92.66% | 95.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.37% | 98.95% |
| CHEMBL228 | P31645 | Serotonin transporter | 89.18% | 95.51% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.97% | 99.18% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.91% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.42% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.06% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.03% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.11% | 93.04% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 86.11% | 92.12% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.43% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.03% | 91.03% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.76% | 94.66% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 83.41% | 90.71% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 82.09% | 96.31% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.85% | 80.71% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 80.43% | 91.76% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.32% | 98.99% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.28% | 88.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.13% | 90.24% |
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 | 854022 |
| LOTUS | LTS0029088 |
| wikiData | Q105202166 |