3-(4,5-dihydro-1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
| Internal ID | d033eb19-e3cb-4194-aad0-3296a1c10de5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-(4,5-dihydro-1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
| SMILES (Canonical) | C1CC2C(=O)NC(C(=O)N2C1)CC3CN=CN3 |
| SMILES (Isomeric) | C1CC2C(=O)NC(C(=O)N2C1)CC3CN=CN3 |
| InChI | InChI=1S/C11H16N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h6-9H,1-5H2,(H,12,13)(H,14,16) |
| InChI Key | MFPVJZYQYCDQAD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H16N4O2 |
| Molecular Weight | 236.27 g/mol |
| Exact Mass | 236.12732577 g/mol |
| Topological Polar Surface Area (TPSA) | 73.80 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -1.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 3-(4,5-dihydro-1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3-45-dihydro-1h-imidazol-5-ylmethyl-236788a-hexahydropyrrolo12-apyrazine-14-dione.jpg "2D Structure of 3-(4,5-dihydro-1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8954 | 89.54% |
| Caco-2 | - | 0.6037 | 60.37% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5542 | 55.42% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8945 | 89.45% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.8873 | 88.73% |
| P-glycoprotein inhibitior | - | 0.9518 | 95.18% |
| P-glycoprotein substrate | - | 0.5771 | 57.71% |
| CYP3A4 substrate | + | 0.5089 | 50.89% |
| CYP2C9 substrate | - | 0.8119 | 81.19% |
| CYP2D6 substrate | - | 0.7951 | 79.51% |
| CYP3A4 inhibition | - | 0.9658 | 96.58% |
| CYP2C9 inhibition | - | 0.8369 | 83.69% |
| CYP2C19 inhibition | - | 0.7934 | 79.34% |
| CYP2D6 inhibition | - | 0.7955 | 79.55% |
| CYP1A2 inhibition | - | 0.7557 | 75.57% |
| CYP2C8 inhibition | - | 0.8586 | 85.86% |
| CYP inhibitory promiscuity | - | 0.8710 | 87.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6830 | 68.30% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9795 | 97.95% |
| Skin irritation | - | 0.7338 | 73.38% |
| Skin corrosion | - | 0.8826 | 88.26% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6777 | 67.77% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.7536 | 75.36% |
| skin sensitisation | - | 0.8883 | 88.83% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6132 | 61.32% |
| Acute Oral Toxicity (c) | III | 0.5609 | 56.09% |
| Estrogen receptor binding | - | 0.6881 | 68.81% |
| Androgen receptor binding | - | 0.6785 | 67.85% |
| Thyroid receptor binding | - | 0.5674 | 56.74% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5711 | 57.11% |
| PPAR gamma | - | 0.7113 | 71.13% |
| Honey bee toxicity | - | 0.9205 | 92.05% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.8554 | 85.54% |
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 | 94.56% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.15% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.94% | 97.05% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.75% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.28% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.83% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.79% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.44% | 82.38% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.28% | 88.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.11% | 94.45% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.69% | 92.97% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.98% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.77% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.82% | 85.14% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.23% | 86.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.60% | 95.62% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 82.10% | 91.76% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.94% | 93.03% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.77% | 94.78% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.51% | 99.18% |
| CHEMBL228 | P31645 | Serotonin transporter | 80.56% | 95.51% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163057045 |
| LOTUS | LTS0243664 |
| wikiData | Q105162945 |