5-[(2S,3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,7-dihydroimidazo[4,5-d]triazine-4,6-dione
| Internal ID | a1970d3d-ef2b-42be-b547-5a18f59ac578 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines |
| IUPAC Name | 5-[(2S,3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,7-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)15-3-7(11-10(15)21)12-14-13-8(3)20/h2,4-6,9,16-19H,1H2,(H2,11,12,13,20,21)/t2?,4-,5+,6-,9-/m0/s1 |
| InChI Key | ONAOTWYINPONOS-KSQRSNSQSA-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 5-[(2S,3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,7-dihydroimidazo[4,5-d]triazine-4,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d854b380-85dd-11ee-8584-a9354f65f519.jpg "2D Structure of 5-[(2S,3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,7-dihydroimidazo[4,5-d]triazine-4,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6172 | 61.72% |
| Caco-2 | - | 0.9538 | 95.38% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.6303 | 63.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9025 | 90.25% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9066 | 90.66% |
| BSEP inhibitior | - | 0.9716 | 97.16% |
| P-glycoprotein inhibitior | - | 0.8560 | 85.60% |
| P-glycoprotein substrate | - | 0.9070 | 90.70% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| 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 | - | 0.9232 | 92.32% |
| CYP inhibitory promiscuity | - | 0.9532 | 95.32% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6209 | 62.09% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9543 | 95.43% |
| Skin irritation | - | 0.7862 | 78.62% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.6637 | 66.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7577 | 75.77% |
| Micronuclear | + | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5175 | 51.75% |
| skin sensitisation | - | 0.8659 | 86.59% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5174 | 51.74% |
| Acute Oral Toxicity (c) | III | 0.6323 | 63.23% |
| Estrogen receptor binding | - | 0.4758 | 47.58% |
| Androgen receptor binding | - | 0.6596 | 65.96% |
| Thyroid receptor binding | + | 0.5683 | 56.83% |
| Glucocorticoid receptor binding | - | 0.4742 | 47.42% |
| Aromatase binding | + | 0.6308 | 63.08% |
| PPAR gamma | + | 0.5414 | 54.14% |
| Honey bee toxicity | - | 0.8707 | 87.07% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.20% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.97% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.35% | 85.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.96% | 86.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.26% | 99.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.12% | 97.28% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.78% | 98.59% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.59% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.08% | 83.82% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.62% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.34% | 94.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.50% | 89.34% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.37% | 80.71% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.90% | 97.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.80% | 94.73% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.75% | 87.67% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 81.61% | 93.24% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.34% | 93.10% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.32% | 94.45% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.48% | 81.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139591116 |
| LOTUS | LTS0006119 |
| wikiData | Q105194573 |