7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-dihydroimidazo[4,5-d]triazine-4,6-dione
| Internal ID | b20b2e3d-8bce-479d-bda0-8f3cd894b8e4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines |
| IUPAC Name | 7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-dihydroimidazo[4,5-d]triazine-4,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H13N5O7/c16-1-2-4(17)5(18)6(19)9(22-2)15-7-3(11-10(15)21)8(20)13-14-12-7/h2,4-6,9,16-19H,1H2,(H,11,21)(H,12,13,20)/t2-,4-,5+,6-,9-/m1/s1 |
| InChI Key | KAGVZIJBPBOMSC-SSHSWUQBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H13N5O7 |
| Molecular Weight | 315.24 g/mol |
| Exact Mass | 315.08149777 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | -2.90 |
| Atomic LogP (AlogP) | -4.22 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-dihydroimidazo[4,5-d]triazine-4,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6dc92f50-86f3-11ee-8229-9b3a3f86e3bd.jpg "2D Structure of 7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-dihydroimidazo[4,5-d]triazine-4,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6172 | 61.72% |
| Caco-2 | - | 0.9649 | 96.49% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.6303 | 63.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9014 | 90.14% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9066 | 90.66% |
| BSEP inhibitior | - | 0.9756 | 97.56% |
| P-glycoprotein inhibitior | - | 0.8875 | 88.75% |
| P-glycoprotein substrate | - | 0.9215 | 92.15% |
| CYP3A4 substrate | - | 0.5145 | 51.45% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.8681 | 86.81% |
| CYP3A4 inhibition | - | 0.8414 | 84.14% |
| CYP2C9 inhibition | - | 0.9031 | 90.31% |
| CYP2C19 inhibition | - | 0.8798 | 87.98% |
| CYP2D6 inhibition | - | 0.9172 | 91.72% |
| CYP1A2 inhibition | - | 0.8104 | 81.04% |
| CYP2C8 inhibition | - | 0.9162 | 91.62% |
| CYP inhibitory promiscuity | - | 0.9532 | 95.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6209 | 62.09% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9368 | 93.68% |
| Skin irritation | - | 0.7862 | 78.62% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.5670 | 56.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7412 | 74.12% |
| Micronuclear | + | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5287 | 52.87% |
| skin sensitisation | - | 0.8659 | 86.59% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5878 | 58.78% |
| Acute Oral Toxicity (c) | III | 0.6323 | 63.23% |
| Estrogen receptor binding | - | 0.5372 | 53.72% |
| Androgen receptor binding | - | 0.5443 | 54.43% |
| Thyroid receptor binding | - | 0.4948 | 49.48% |
| Glucocorticoid receptor binding | + | 0.5827 | 58.27% |
| Aromatase binding | + | 0.7007 | 70.07% |
| PPAR gamma | + | 0.6485 | 64.85% |
| Honey bee toxicity | - | 0.8931 | 89.31% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.4653 | 46.53% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.14% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 94.72% | 86.92% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 92.28% | 97.28% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.28% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.04% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.74% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.64% | 98.95% |
| CHEMBL3589 | P55263 | Adenosine kinase | 85.79% | 98.05% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.88% | 98.59% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.51% | 96.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.43% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.29% | 97.25% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.93% | 93.10% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.43% | 97.00% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 81.65% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.99% | 97.09% |
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 | 139591115 |
| LOTUS | LTS0201198 |
| wikiData | Q105137834 |