7-Hydroxy-3-methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione
| Internal ID | 1939e46a-ff55-448b-9398-80a0b793b928 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 7-hydroxy-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H12N2O3/c1-4-8(13)10-3-5(11)2-6(10)7(12)9-4/h4-6,11H,2-3H2,1H3,(H,9,12) |
| InChI Key | JBVUOARNEYAAOS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H12N2O3 |
| Molecular Weight | 184.19 g/mol |
| Exact Mass | 184.08479225 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -1.53 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| MFCD22566685 |
| AKOS016000019 |
| 7-Hydroxy-3-methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
![2D Structure of 7-Hydroxy-3-methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7-hydroxy-3-methylhexahydropyrrolo12-apyrazine-14-dione.jpg "2D Structure of 7-Hydroxy-3-methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9364 | 93.64% |
| Caco-2 | + | 0.6406 | 64.06% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7648 | 76.48% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.8986 | 89.86% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8860 | 88.60% |
| BSEP inhibitior | - | 0.9623 | 96.23% |
| P-glycoprotein inhibitior | - | 0.9875 | 98.75% |
| P-glycoprotein substrate | - | 0.6372 | 63.72% |
| CYP3A4 substrate | - | 0.5436 | 54.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8042 | 80.42% |
| CYP3A4 inhibition | - | 0.9878 | 98.78% |
| CYP2C9 inhibition | - | 0.9360 | 93.60% |
| CYP2C19 inhibition | - | 0.9388 | 93.88% |
| CYP2D6 inhibition | - | 0.9337 | 93.37% |
| CYP1A2 inhibition | - | 0.9390 | 93.90% |
| CYP2C8 inhibition | - | 0.9833 | 98.33% |
| CYP inhibitory promiscuity | - | 0.9609 | 96.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6419 | 64.19% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.8613 | 86.13% |
| Skin irritation | - | 0.7878 | 78.78% |
| Skin corrosion | - | 0.9366 | 93.66% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6615 | 66.15% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.9166 | 91.66% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6357 | 63.57% |
| Acute Oral Toxicity (c) | III | 0.5945 | 59.45% |
| Estrogen receptor binding | - | 0.8221 | 82.21% |
| Androgen receptor binding | - | 0.6051 | 60.51% |
| Thyroid receptor binding | - | 0.7420 | 74.20% |
| Glucocorticoid receptor binding | - | 0.7220 | 72.20% |
| Aromatase binding | - | 0.8100 | 81.00% |
| PPAR gamma | - | 0.8695 | 86.95% |
| Honey bee toxicity | - | 0.9114 | 91.14% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.9010 | 90.10% |
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 | 95.53% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.43% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.56% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.05% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.79% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.68% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.12% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.91% | 97.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.77% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.35% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15617636 |
| LOTUS | LTS0086835 |
| wikiData | Q104169375 |