3-(4-Hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
| Internal ID | 19b325c5-100c-423c-b6b6-4da57e1632e9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
| SMILES (Canonical) | C1CC2C(=O)NC(C(=O)N2C1)C3=CC=C(C=C3)O |
| SMILES (Isomeric) | C1CC2C(=O)NC(C(=O)N2C1)C3=CC=C(C=C3)O |
| InChI | InChI=1S/C13H14N2O3/c16-9-5-3-8(4-6-9)11-13(18)15-7-1-2-10(15)12(17)14-11/h3-6,10-11,16H,1-2,7H2,(H,14,17) |
| InChI Key | YRAFZFCIBRUNBN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H14N2O3 |
| Molecular Weight | 246.26 g/mol |
| Exact Mass | 246.10044231 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.55 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3-(4-Hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3-4-hydroxyphenyl-236788a-hexahydropyrrolo12-apyrazine-14-dione.jpg "2D Structure of 3-(4-Hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9649 | 96.49% |
| Caco-2 | + | 0.5695 | 56.95% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.9402 | 94.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8696 | 86.96% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5058 | 50.58% |
| BSEP inhibitior | - | 0.8879 | 88.79% |
| P-glycoprotein inhibitior | - | 0.9912 | 99.12% |
| P-glycoprotein substrate | - | 0.7715 | 77.15% |
| CYP3A4 substrate | - | 0.5366 | 53.66% |
| CYP2C9 substrate | - | 0.6217 | 62.17% |
| CYP2D6 substrate | - | 0.7361 | 73.61% |
| CYP3A4 inhibition | - | 0.8980 | 89.80% |
| CYP2C9 inhibition | - | 0.8463 | 84.63% |
| CYP2C19 inhibition | - | 0.7955 | 79.55% |
| CYP2D6 inhibition | - | 0.7620 | 76.20% |
| CYP1A2 inhibition | - | 0.7140 | 71.40% |
| CYP2C8 inhibition | - | 0.8360 | 83.60% |
| CYP inhibitory promiscuity | - | 0.7620 | 76.20% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6869 | 68.69% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9627 | 96.27% |
| Skin irritation | - | 0.7798 | 77.98% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.8154 | 81.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6933 | 69.33% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6158 | 61.58% |
| skin sensitisation | - | 0.9119 | 91.19% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5683 | 56.83% |
| Acute Oral Toxicity (c) | III | 0.4358 | 43.58% |
| Estrogen receptor binding | + | 0.6030 | 60.30% |
| Androgen receptor binding | + | 0.6447 | 64.47% |
| Thyroid receptor binding | - | 0.7090 | 70.90% |
| Glucocorticoid receptor binding | - | 0.7357 | 73.57% |
| Aromatase binding | - | 0.6219 | 62.19% |
| PPAR gamma | + | 0.6420 | 64.20% |
| Honey bee toxicity | - | 0.9487 | 94.87% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.4070 | 40.70% |
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 | 96.76% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.98% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.23% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.75% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.37% | 95.89% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 89.94% | 95.62% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.88% | 97.05% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.66% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.51% | 85.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.43% | 93.40% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.25% | 90.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.93% | 94.45% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.02% | 92.97% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.27% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.16% | 82.38% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.10% | 95.56% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.85% | 95.88% |
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 | 162864462 |
| LOTUS | LTS0111308 |
| wikiData | Q105352684 |