(5R,6R,7S,8S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione
| Internal ID | 79189d73-8673-454f-af24-5b71dd3d8748 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (5R,6R,7S,8S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5-,6-/m1/s1 |
| InChI Key | OIURYJWYVIAOCW-VFUOTHLCSA-N |
| Popularity | 81 references in papers |
| Molecular Formula | C8H12N2O6 |
| Molecular Weight | 232.19 g/mol |
| Exact Mass | 232.06953611 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | -2.80 |
| Atomic LogP (AlogP) | -4.27 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (5R,6R,7S,8S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione](https://plantaedb.com/storage/docs/compounds/2023/11/f1859940-85c8-11ee-ace6-7d6f7ace87d2.jpg "2D Structure of (5R,6R,7S,8S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7674 | 76.74% |
| Caco-2 | - | 0.8770 | 87.70% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4767 | 47.67% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9450 | 94.50% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9701 | 97.01% |
| P-glycoprotein inhibitior | - | 0.9735 | 97.35% |
| P-glycoprotein substrate | - | 0.8661 | 86.61% |
| CYP3A4 substrate | - | 0.6136 | 61.36% |
| CYP2C9 substrate | - | 0.5839 | 58.39% |
| CYP2D6 substrate | - | 0.8392 | 83.92% |
| CYP3A4 inhibition | - | 0.9885 | 98.85% |
| CYP2C9 inhibition | - | 0.9522 | 95.22% |
| CYP2C19 inhibition | - | 0.9546 | 95.46% |
| CYP2D6 inhibition | - | 0.9473 | 94.73% |
| CYP1A2 inhibition | - | 0.8922 | 89.22% |
| CYP2C8 inhibition | - | 0.9621 | 96.21% |
| CYP inhibitory promiscuity | - | 0.9865 | 98.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7229 | 72.29% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9401 | 94.01% |
| Skin irritation | - | 0.7207 | 72.07% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6963 | 69.63% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5198 | 51.98% |
| skin sensitisation | - | 0.8488 | 84.88% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5576 | 55.76% |
| Acute Oral Toxicity (c) | III | 0.4762 | 47.62% |
| Estrogen receptor binding | - | 0.8344 | 83.44% |
| Androgen receptor binding | - | 0.6811 | 68.11% |
| Thyroid receptor binding | - | 0.6122 | 61.22% |
| Glucocorticoid receptor binding | - | 0.7045 | 70.45% |
| Aromatase binding | - | 0.8819 | 88.19% |
| PPAR gamma | - | 0.7779 | 77.79% |
| Honey bee toxicity | - | 0.8814 | 88.14% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7550 | 75.50% |
| Fish aquatic toxicity | - | 0.9629 | 96.29% |
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 | 92.62% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.32% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.27% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.44% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.79% | 86.92% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.85% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.53% | 95.56% |
| CHEMBL228 | P31645 | Serotonin transporter | 80.23% | 95.51% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 46936476 |
| LOTUS | LTS0154740 |
| wikiData | Q15303950 |