(5-Formylfuran-3-yl)methyl phosphate
| Internal ID | 542000f5-4d14-43ae-b4f2-19245f7023a0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes |
| IUPAC Name | (5-formylfuran-3-yl)methyl phosphate |
| SMILES (Canonical) | C1=C(OC=C1COP(=O)([O-])[O-])C=O |
| SMILES (Isomeric) | C1=C(OC=C1COP(=O)([O-])[O-])C=O |
| 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)/p-2 |
| InChI Key | XUMMAWMKFFMZAH-UHFFFAOYSA-L |
| Popularity | 4 references in papers |
| Molecular Formula | C6H5O6P-2 |
| Molecular Weight | 204.07 g/mol |
| Exact Mass | 203.98237487 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -0.56 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| (5-formylfuran-3-yl)methyl phosphate |
| 4-(hydroxymethyl)-2-furancarboxaldehyde phosphate |
| furfural phosphate |
| CHEBI:83407 |
| (4-formyl-2-furyl)methyl phosphate |
| 4-(phosphonatooxymethyl)-2-furancarboxaldehyde |
| Q27156807 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7435 | 74.35% |
| Caco-2 | - | 0.6608 | 66.08% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8278 | 82.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8980 | 89.80% |
| OATP1B3 inhibitior | + | 0.9463 | 94.63% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9043 | 90.43% |
| P-glycoprotein inhibitior | - | 0.9603 | 96.03% |
| P-glycoprotein substrate | - | 0.9459 | 94.59% |
| CYP3A4 substrate | - | 0.5834 | 58.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8300 | 83.00% |
| CYP3A4 inhibition | - | 0.9698 | 96.98% |
| CYP2C9 inhibition | - | 0.7779 | 77.79% |
| CYP2C19 inhibition | - | 0.7381 | 73.81% |
| CYP2D6 inhibition | - | 0.9145 | 91.45% |
| CYP1A2 inhibition | - | 0.6821 | 68.21% |
| CYP2C8 inhibition | - | 0.6766 | 67.66% |
| CYP inhibitory promiscuity | - | 0.7807 | 78.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7559 | 75.59% |
| Carcinogenicity (trinary) | Non-required | 0.4713 | 47.13% |
| Eye corrosion | - | 0.7103 | 71.03% |
| Eye irritation | + | 0.9388 | 93.88% |
| Skin irritation | - | 0.6474 | 64.74% |
| Skin corrosion | - | 0.8362 | 83.62% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7263 | 72.63% |
| Micronuclear | + | 0.6859 | 68.59% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7263 | 72.63% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6562 | 65.62% |
| Acute Oral Toxicity (c) | III | 0.5148 | 51.48% |
| 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 | + | 0.6556 | 65.56% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7897 | 78.97% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.51% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.57% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.99% | 94.73% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.41% | 83.57% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.89% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.82% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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