2,4-Dihydroxy-6-pteridinecarboxylic acid
| Internal ID | e26641a7-223c-44b0-9806-d61be8dc2c36 |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives |
| IUPAC Name | 2,4-dioxo-1H-pteridine-6-carboxylic acid |
| SMILES (Canonical) | C1=C(N=C2C(=N1)NC(=O)NC2=O)C(=O)O |
| SMILES (Isomeric) | C1=C(N=C2C(=N1)NC(=O)NC2=O)C(=O)O |
| InChI | InChI=1S/C7H4N4O4/c12-5-3-4(10-7(15)11-5)8-1-2(9-3)6(13)14/h1H,(H,13,14)(H2,8,10,11,12,15) |
| InChI Key | WKLLUAURSOIEHU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H4N4O4 |
| Molecular Weight | 208.13 g/mol |
| Exact Mass | 208.02325462 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -1.30 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 2,4-dihydroxy-pteridine-6-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9594 | 95.94% |
| Caco-2 | - | 0.9009 | 90.09% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5057 | 50.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9546 | 95.46% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9249 | 92.49% |
| P-glycoprotein inhibitior | - | 0.9846 | 98.46% |
| P-glycoprotein substrate | - | 0.9407 | 94.07% |
| CYP3A4 substrate | - | 0.6798 | 67.98% |
| CYP2C9 substrate | - | 0.7845 | 78.45% |
| CYP2D6 substrate | - | 0.8892 | 88.92% |
| CYP3A4 inhibition | - | 0.9389 | 93.89% |
| CYP2C9 inhibition | - | 0.9274 | 92.74% |
| CYP2C19 inhibition | - | 0.9155 | 91.55% |
| CYP2D6 inhibition | - | 0.8992 | 89.92% |
| CYP1A2 inhibition | + | 0.8042 | 80.42% |
| CYP2C8 inhibition | - | 0.9372 | 93.72% |
| CYP inhibitory promiscuity | - | 0.9918 | 99.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8750 | 87.50% |
| Carcinogenicity (trinary) | Non-required | 0.7217 | 72.17% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | + | 0.7553 | 75.53% |
| Skin irritation | - | 0.8437 | 84.37% |
| Skin corrosion | - | 0.9675 | 96.75% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8837 | 88.37% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.9143 | 91.43% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7240 | 72.40% |
| Acute Oral Toxicity (c) | III | 0.6561 | 65.61% |
| Estrogen receptor binding | - | 0.7309 | 73.09% |
| Androgen receptor binding | - | 0.7639 | 76.39% |
| Thyroid receptor binding | - | 0.7861 | 78.61% |
| Glucocorticoid receptor binding | - | 0.8161 | 81.61% |
| Aromatase binding | - | 0.5138 | 51.38% |
| PPAR gamma | - | 0.6620 | 66.20% |
| Honey bee toxicity | - | 0.9680 | 96.80% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.5822 | 58.22% |
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 |
|---|---|---|---|---|
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 96.44% | 95.72% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.94% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.67% | 83.82% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 91.50% | 81.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.28% | 94.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.75% | 94.42% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.68% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.62% | 99.17% |
| CHEMBL1881 | P43116 | Prostanoid EP2 receptor | 85.32% | 93.00% |
| CHEMBL4070 | P19784 | Casein kinase II alpha (prime) | 85.18% | 91.67% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.35% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.42% | 90.17% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 82.89% | 93.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.81% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.88% | 96.09% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.26% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24974982 |
| LOTUS | LTS0104020 |
| wikiData | Q105307469 |