5-Acetoxymethylfuran-3-carboxylic acid
| Internal ID | e81ed254-3220-41f1-b84b-ea5a5a227a6c |
| Taxonomy | Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acids |
| IUPAC Name | 5-(acetyloxymethyl)furan-3-carboxylic acid |
| SMILES (Canonical) | CC(=O)OCC1=CC(=CO1)C(=O)O |
| SMILES (Isomeric) | CC(=O)OCC1=CC(=CO1)C(=O)O |
| InChI | InChI=1S/C8H8O5/c1-5(9)12-4-7-2-6(3-13-7)8(10)11/h2-3H,4H2,1H3,(H,10,11) |
| InChI Key | YVKUULHZJZWUTP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H8O5 |
| Molecular Weight | 184.15 g/mol |
| Exact Mass | 184.03717335 g/mol |
| Topological Polar Surface Area (TPSA) | 76.70 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9526 | 95.26% |
| Caco-2 | - | 0.7174 | 71.74% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8383 | 83.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9242 | 92.42% |
| OATP1B3 inhibitior | + | 0.9340 | 93.40% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8936 | 89.36% |
| P-glycoprotein inhibitior | - | 0.9814 | 98.14% |
| P-glycoprotein substrate | - | 0.9718 | 97.18% |
| CYP3A4 substrate | - | 0.6628 | 66.28% |
| CYP2C9 substrate | - | 0.5318 | 53.18% |
| CYP2D6 substrate | - | 0.9049 | 90.49% |
| CYP3A4 inhibition | - | 0.9747 | 97.47% |
| CYP2C9 inhibition | - | 0.8275 | 82.75% |
| CYP2C19 inhibition | - | 0.8877 | 88.77% |
| CYP2D6 inhibition | - | 0.9579 | 95.79% |
| CYP1A2 inhibition | - | 0.5306 | 53.06% |
| CYP2C8 inhibition | - | 0.6719 | 67.19% |
| CYP inhibitory promiscuity | - | 0.8901 | 89.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5769 | 57.69% |
| Eye corrosion | - | 0.7747 | 77.47% |
| Eye irritation | + | 0.9860 | 98.60% |
| Skin irritation | - | 0.6181 | 61.81% |
| Skin corrosion | - | 0.8456 | 84.56% |
| Ames mutagenesis | - | 0.6078 | 60.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8234 | 82.34% |
| Micronuclear | - | 0.7267 | 72.67% |
| Hepatotoxicity | + | 0.5412 | 54.12% |
| skin sensitisation | - | 0.7228 | 72.28% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5328 | 53.28% |
| Acute Oral Toxicity (c) | III | 0.6955 | 69.55% |
| Estrogen receptor binding | - | 0.6505 | 65.05% |
| Androgen receptor binding | - | 0.6328 | 63.28% |
| Thyroid receptor binding | - | 0.8960 | 89.60% |
| Glucocorticoid receptor binding | - | 0.9069 | 90.69% |
| Aromatase binding | - | 0.6932 | 69.32% |
| PPAR gamma | - | 0.7273 | 72.73% |
| Honey bee toxicity | - | 0.9362 | 93.62% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8650 | 86.50% |
| Fish aquatic toxicity | - | 0.3663 | 36.63% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.64% | 86.33% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 92.03% | 87.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.87% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.09% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.49% | 96.09% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 85.93% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.73% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.93% | 81.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.44% | 91.11% |
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 | 139584296 |
| LOTUS | LTS0164548 |
| wikiData | Q77310153 |