4-(Phosphooxymethyl)-2-furancarboxaldehyde
| Internal ID | 3b1edef3-b86c-4ac3-9c4b-86bf17bb5dcc |
| Taxonomy | Organic acids and derivatives > Organic phosphoric acids and derivatives > Phosphate esters > Alkyl phosphates > Monoalkyl phosphates |
| IUPAC Name | (5-formylfuran-3-yl)methyl dihydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H7O6P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1-3H,4H2,(H2,8,9,10) |
| InChI Key | XUMMAWMKFFMZAH-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C6H7O6P |
| Molecular Weight | 206.09 g/mol |
| Exact Mass | 205.99802494 g/mol |
| Topological Polar Surface Area (TPSA) | 97.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | 0.70 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEBI:84213 |
| (5-formyl-3-furyl)methyl dihydrogen phosphate |
| (5-formylfuran-3-yl)methyl dihydrogen phosphate |
| RefChem:97564 |
| (5-formylfuran-3-yl)methyl phosphate |
| 4-(hydroxymethyl)-2-furancarboxaldehyde phosphate |
| 4-HFC-P |
| SCHEMBL22371866 |
| C20954 |
| Q27157584 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5703 | 57.03% |
| Caco-2 | - | 0.6608 | 66.08% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8331 | 83.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9043 | 90.43% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9043 | 90.43% |
| P-glycoprotein inhibitior | - | 0.9603 | 96.03% |
| P-glycoprotein substrate | - | 0.9654 | 96.54% |
| CYP3A4 substrate | - | 0.5922 | 59.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8284 | 82.84% |
| CYP3A4 inhibition | - | 0.9764 | 97.64% |
| CYP2C9 inhibition | - | 0.8580 | 85.80% |
| CYP2C19 inhibition | - | 0.8527 | 85.27% |
| CYP2D6 inhibition | - | 0.9229 | 92.29% |
| CYP1A2 inhibition | - | 0.8254 | 82.54% |
| CYP2C8 inhibition | - | 0.7071 | 70.71% |
| CYP inhibitory promiscuity | - | 0.9179 | 91.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8008 | 80.08% |
| Carcinogenicity (trinary) | Non-required | 0.5277 | 52.77% |
| Eye corrosion | - | 0.8712 | 87.12% |
| Eye irritation | + | 0.9388 | 93.88% |
| Skin irritation | - | 0.6561 | 65.61% |
| Skin corrosion | - | 0.6865 | 68.65% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7263 | 72.63% |
| Micronuclear | + | 0.5759 | 57.59% |
| Hepatotoxicity | - | 0.5197 | 51.97% |
| skin sensitisation | - | 0.8029 | 80.29% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5764 | 57.64% |
| Acute Oral Toxicity (c) | III | 0.6162 | 61.62% |
| Estrogen receptor binding | - | 0.8895 | 88.95% |
| Androgen receptor binding | + | 0.6059 | 60.59% |
| Thyroid receptor binding | - | 0.9125 | 91.25% |
| Glucocorticoid receptor binding | - | 0.8821 | 88.21% |
| Aromatase binding | - | 0.8416 | 84.16% |
| PPAR gamma | - | 0.7204 | 72.04% |
| Honey bee toxicity | - | 0.5861 | 58.61% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7402 | 74.02% |
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 |
|---|---|---|---|---|
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 93.19% | 94.01% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.46% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.41% | 99.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.12% | 91.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.54% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.44% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.64% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.37% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.86% | 86.33% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.98% | 93.04% |
| CHEMBL3194 | P02766 | Transthyretin | 80.94% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25244336 |
| LOTUS | LTS0242629 |
| wikiData | Q27157584 |