1-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)pyrimidine-2,4-dione
| Internal ID | 554f641e-b5bc-4f13-ac57-5206d76166e7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses > Pentose phosphates |
| IUPAC Name | 1-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)pyrimidine-2,4-dione |
| SMILES (Canonical) | C1C2C(C(C(O2)N3C=CC(=O)NC3=O)O)OP(=O)(O1)O |
| SMILES (Isomeric) | C1C2C(C(C(O2)N3C=CC(=O)NC3=O)O)OP(=O)(O1)O |
| InChI | InChI=1S/C9H11N2O8P/c12-5-1-2-11(9(14)10-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H,10,12,14) |
| InChI Key | NXIHNBWNDCFCGL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H11N2O8P |
| Molecular Weight | 306.17 g/mol |
| Exact Mass | 306.02530231 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | -3.00 |
| Atomic LogP (AlogP) | -1.69 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)pyrimidine-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/ca765130-84c8-11ee-9641-81fc0d85120d.jpg "2D Structure of 1-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)pyrimidine-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6195 | 61.95% |
| Caco-2 | - | 0.9358 | 93.58% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6361 | 63.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9479 | 94.79% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9418 | 94.18% |
| P-glycoprotein inhibitior | - | 0.8796 | 87.96% |
| P-glycoprotein substrate | - | 0.7600 | 76.00% |
| CYP3A4 substrate | + | 0.5260 | 52.60% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8615 | 86.15% |
| CYP3A4 inhibition | - | 0.9463 | 94.63% |
| CYP2C9 inhibition | - | 0.8425 | 84.25% |
| CYP2C19 inhibition | - | 0.8452 | 84.52% |
| CYP2D6 inhibition | - | 0.9060 | 90.60% |
| CYP1A2 inhibition | - | 0.8689 | 86.89% |
| CYP2C8 inhibition | - | 0.9098 | 90.98% |
| CYP inhibitory promiscuity | - | 0.9371 | 93.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5375 | 53.75% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9658 | 96.58% |
| Skin irritation | - | 0.7917 | 79.17% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8699 | 86.99% |
| Micronuclear | + | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.7928 | 79.28% |
| skin sensitisation | - | 0.8740 | 87.40% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5780 | 57.80% |
| Acute Oral Toxicity (c) | III | 0.5675 | 56.75% |
| Estrogen receptor binding | + | 0.5567 | 55.67% |
| Androgen receptor binding | + | 0.5385 | 53.85% |
| Thyroid receptor binding | - | 0.6464 | 64.64% |
| Glucocorticoid receptor binding | - | 0.6344 | 63.44% |
| Aromatase binding | - | 0.5499 | 54.99% |
| PPAR gamma | + | 0.6472 | 64.72% |
| Honey bee toxicity | - | 0.8062 | 80.62% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.3932 | 39.32% |
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 |
|---|---|---|---|---|
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 94.59% | 95.48% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.01% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.70% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.76% | 95.56% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 87.45% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.20% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.77% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.58% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.19% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.51% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.76% | 93.40% |
| CHEMBL2123 | P51582 | Pyrimidinergic receptor P2Y4 | 84.27% | 93.39% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.23% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.15% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.66% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.11% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.09% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.75% | 90.71% |
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 | 4063570 |
| LOTUS | LTS0149252 |
| wikiData | Q105187189 |