8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pteridine-2,4,7-trione
| Internal ID | 32674d5f-c2dc-4ded-82cf-bb6c23006db4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines |
| IUPAC Name | 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pteridine-2,4,7-trione |
| SMILES (Canonical) | CC1=NC2=C(NC(=O)NC2=O)N(C1=O)C3C(C(C(O3)CO)O)O |
| SMILES (Isomeric) | CC1=NC2=C(NC(=O)NC2=O)N(C1=O)C3C(C(C(O3)CO)O)O |
| InChI | InChI=1S/C12H14N4O7/c1-3-10(21)16(11-7(19)6(18)4(2-17)23-11)8-5(13-3)9(20)15-12(22)14-8/h4,6-7,11,17-19H,2H2,1H3,(H2,14,15,20,22) |
| InChI Key | HAGNPJVEWNUKAH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14N4O7 |
| Molecular Weight | 326.26 g/mol |
| Exact Mass | 326.08624880 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | -3.10 |
| Atomic LogP (AlogP) | -3.31 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pteridine-2,4,7-trione |
![2D Structure of 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pteridine-2,4,7-trione](https://plantaedb.com/storage/docs/compounds/2023/11/8-34-dihydroxy-5-hydroxymethyloxolan-2-yl-6-methyl-1h-pteridine-247-trione.jpg "2D Structure of 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pteridine-2,4,7-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6534 | 65.34% |
| Caco-2 | - | 0.9107 | 91.07% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Nucleus | 0.4262 | 42.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8827 | 88.27% |
| OATP1B3 inhibitior | + | 0.9485 | 94.85% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9316 | 93.16% |
| BSEP inhibitior | - | 0.8960 | 89.60% |
| P-glycoprotein inhibitior | - | 0.8223 | 82.23% |
| P-glycoprotein substrate | - | 0.8910 | 89.10% |
| CYP3A4 substrate | + | 0.5392 | 53.92% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | - | 0.9501 | 95.01% |
| CYP2C9 inhibition | - | 0.9540 | 95.40% |
| CYP2C19 inhibition | - | 0.9330 | 93.30% |
| CYP2D6 inhibition | - | 0.9350 | 93.50% |
| CYP1A2 inhibition | - | 0.6040 | 60.40% |
| CYP2C8 inhibition | - | 0.9361 | 93.61% |
| CYP inhibitory promiscuity | - | 0.9656 | 96.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6322 | 63.22% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9447 | 94.47% |
| Skin irritation | - | 0.7872 | 78.72% |
| Skin corrosion | - | 0.9458 | 94.58% |
| Ames mutagenesis | - | 0.6068 | 60.68% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7434 | 74.34% |
| Micronuclear | + | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5175 | 51.75% |
| skin sensitisation | - | 0.8795 | 87.95% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4816 | 48.16% |
| Acute Oral Toxicity (c) | III | 0.5974 | 59.74% |
| Estrogen receptor binding | - | 0.6005 | 60.05% |
| Androgen receptor binding | - | 0.6383 | 63.83% |
| Thyroid receptor binding | - | 0.6128 | 61.28% |
| Glucocorticoid receptor binding | - | 0.5864 | 58.64% |
| Aromatase binding | + | 0.6335 | 63.35% |
| PPAR gamma | + | 0.5216 | 52.16% |
| Honey bee toxicity | - | 0.9214 | 92.14% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.5851 | 58.51% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.99% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.04% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.49% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.96% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.06% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.65% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.03% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.58% | 94.73% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 87.50% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.20% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.42% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.13% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.29% | 98.59% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.82% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587601 |
| LOTUS | LTS0236065 |
| wikiData | Q104167651 |