2-Deoxy-D-arabino-hexose 6-(dihydrogen phosphate)
| Internal ID | bf8e268a-09ec-436f-a7e8-193340b0b4e7 |
| Taxonomy | Organic acids and derivatives > Organic phosphoric acids and derivatives > Phosphate esters > Alkyl phosphates > Monoalkyl phosphates |
| IUPAC Name | [(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate |
| SMILES (Canonical) | C(C=O)C(C(C(COP(=O)(O)O)O)O)O |
| SMILES (Isomeric) | C(C=O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
| InChI | InChI=1S/C6H13O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/t4-,5-,6+/m1/s1 |
| InChI Key | MBPFNOMGYSRGQZ-PBXRRBTRSA-N |
| Popularity | 529 references in papers |
| Molecular Formula | C6H13O8P |
| Molecular Weight | 244.14 g/mol |
| Exact Mass | 244.03480437 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | -4.00 |
| Atomic LogP (AlogP) | -2.23 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| 2-DEOXY-D-GLUCOSE-6-PHOSPHATE |
| ZFR70WJ2SL |
| 2-Deoxy-D-arabino-hexose 6-(dihydrogen phosphate) |
| 2-Deoxyglucose-6-phosphate |
| D-arabino-Hexose, 2-deoxy-, 6-(dihydrogen phosphate) |
| 2-deoxyglucose 6-phosphate |
| (2R,3S,4R)-2,3,4-Trihydroxy-6-oxohexyl dihydrogen phosphate |
| UNII-ZFR70WJ2SL |
| 2-Deoxy-6-O-phosphonohexose |
| SCHEMBL213770 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9285 | 92.85% |
| Caco-2 | - | 0.9324 | 93.24% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8500 | 85.00% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.9452 | 94.52% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9466 | 94.66% |
| P-glycoprotein inhibitior | - | 0.9526 | 95.26% |
| P-glycoprotein substrate | - | 0.9484 | 94.84% |
| CYP3A4 substrate | - | 0.5837 | 58.37% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.7766 | 77.66% |
| CYP3A4 inhibition | - | 0.9484 | 94.84% |
| CYP2C9 inhibition | - | 0.8935 | 89.35% |
| CYP2C19 inhibition | - | 0.8839 | 88.39% |
| CYP2D6 inhibition | - | 0.9110 | 91.10% |
| CYP1A2 inhibition | - | 0.9088 | 90.88% |
| CYP2C8 inhibition | - | 0.9632 | 96.32% |
| CYP inhibitory promiscuity | - | 0.9839 | 98.39% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7708 | 77.08% |
| Carcinogenicity (trinary) | Non-required | 0.6349 | 63.49% |
| Eye corrosion | - | 0.5703 | 57.03% |
| Eye irritation | - | 0.9702 | 97.02% |
| Skin irritation | - | 0.7454 | 74.54% |
| Skin corrosion | - | 0.6770 | 67.70% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5088 | 50.88% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5690 | 56.90% |
| skin sensitisation | - | 0.8544 | 85.44% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6812 | 68.12% |
| Acute Oral Toxicity (c) | III | 0.5968 | 59.68% |
| Estrogen receptor binding | - | 0.5853 | 58.53% |
| Androgen receptor binding | - | 0.6129 | 61.29% |
| Thyroid receptor binding | - | 0.6297 | 62.97% |
| Glucocorticoid receptor binding | + | 0.5448 | 54.48% |
| Aromatase binding | - | 0.6083 | 60.83% |
| PPAR gamma | - | 0.6251 | 62.51% |
| Honey bee toxicity | - | 0.4640 | 46.40% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.5218 | 52.18% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.83% | 97.29% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 94.04% | 94.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.33% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.33% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.45% | 94.73% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.04% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.68% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.26% | 89.34% |
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 | 108108 |
| LOTUS | LTS0261573 |
| wikiData | Q27098347 |