8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione
| Internal ID | a2e97283-e9cf-4c59-8598-b471d5c10dbb |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives |
| IUPAC Name | 8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione |
| SMILES (Canonical) | C1=NC2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O |
| SMILES (Isomeric) | C1=NC2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@@H]([C@@H](CO)O)O)O |
| InChI | InChI=1S/C11H14N4O7/c16-3-5(18)8(20)4(17)2-15-6(19)1-12-7-9(15)13-11(22)14-10(7)21/h1,4-5,8,16-18,20H,2-3H2,(H2,13,14,21,22)/t4-,5+,8-/m0/s1 |
| InChI Key | IZHUKSHKRISQGL-UUEMRFSQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H14N4O7 |
| Molecular Weight | 314.25 g/mol |
| Exact Mass | 314.08624880 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | -4.10 |
| Atomic LogP (AlogP) | -4.15 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione](https://plantaedb.com/storage/docs/compounds/2023/11/8-2s3s4r-2345-tetrahydroxypentyl-1h-pteridine-247-trione.jpg "2D Structure of 8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9324 | 93.24% |
| Caco-2 | - | 0.8936 | 89.36% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Nucleus | 0.5749 | 57.49% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9465 | 94.65% |
| OATP1B3 inhibitior | + | 0.9451 | 94.51% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8226 | 82.26% |
| P-glycoprotein inhibitior | - | 0.9186 | 91.86% |
| P-glycoprotein substrate | - | 0.8080 | 80.80% |
| CYP3A4 substrate | - | 0.5410 | 54.10% |
| CYP2C9 substrate | - | 0.7928 | 79.28% |
| CYP2D6 substrate | - | 0.8695 | 86.95% |
| CYP3A4 inhibition | - | 0.8785 | 87.85% |
| CYP2C9 inhibition | - | 0.8911 | 89.11% |
| CYP2C19 inhibition | - | 0.5415 | 54.15% |
| CYP2D6 inhibition | - | 0.9441 | 94.41% |
| CYP1A2 inhibition | + | 0.7140 | 71.40% |
| CYP2C8 inhibition | - | 0.9153 | 91.53% |
| CYP inhibitory promiscuity | - | 0.9278 | 92.78% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.6581 | 65.81% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9882 | 98.82% |
| Skin irritation | - | 0.7713 | 77.13% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6829 | 68.29% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6198 | 61.98% |
| skin sensitisation | - | 0.8620 | 86.20% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6548 | 65.48% |
| Acute Oral Toxicity (c) | IV | 0.4816 | 48.16% |
| Estrogen receptor binding | + | 0.5732 | 57.32% |
| Androgen receptor binding | - | 0.5929 | 59.29% |
| Thyroid receptor binding | - | 0.6992 | 69.92% |
| Glucocorticoid receptor binding | + | 0.6135 | 61.35% |
| Aromatase binding | + | 0.5613 | 56.13% |
| PPAR gamma | + | 0.5373 | 53.73% |
| Honey bee toxicity | - | 0.9077 | 90.77% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.8040 | 80.40% |
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 | 95.40% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.41% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.95% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.80% | 85.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.66% | 86.92% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.01% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.26% | 98.75% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 86.16% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.86% | 98.59% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.82% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.62% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.46% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.16% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.05% | 90.08% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.79% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.21% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.43% | 94.73% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.26% | 97.00% |
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 | 163185560 |
| LOTUS | LTS0075008 |
| wikiData | Q105123219 |