Methyl 4-[hydroxy(methoxy)methyl]furan-2-carboxylate
| Internal ID | 667e642a-3fa8-446b-8943-f056f9ee7696 |
| Taxonomy | Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acid esters |
| IUPAC Name | methyl 4-[hydroxy(methoxy)methyl]furan-2-carboxylate |
| SMILES (Canonical) | COC(C1=COC(=C1)C(=O)OC)O |
| SMILES (Isomeric) | COC(C1=COC(=C1)C(=O)OC)O |
| InChI | InChI=1S/C8H10O5/c1-11-7(9)5-3-6(13-4-5)8(10)12-2/h3-4,7,9H,1-2H3 |
| InChI Key | ZLAUDCXSQKRXTA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H10O5 |
| Molecular Weight | 186.16 g/mol |
| Exact Mass | 186.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 68.90 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.70 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of Methyl 4-[hydroxy(methoxy)methyl]furan-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-4-hydroxymethoxymethylfuran-2-carboxylate.jpg "2D Structure of Methyl 4-[hydroxy(methoxy)methyl]furan-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9370 | 93.70% |
| Caco-2 | - | 0.5158 | 51.58% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7407 | 74.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9169 | 91.69% |
| OATP1B3 inhibitior | + | 0.9122 | 91.22% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9487 | 94.87% |
| P-glycoprotein inhibitior | - | 0.9538 | 95.38% |
| P-glycoprotein substrate | - | 0.9438 | 94.38% |
| CYP3A4 substrate | - | 0.6070 | 60.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8581 | 85.81% |
| CYP3A4 inhibition | - | 0.9327 | 93.27% |
| CYP2C9 inhibition | - | 0.9468 | 94.68% |
| CYP2C19 inhibition | - | 0.8445 | 84.45% |
| CYP2D6 inhibition | - | 0.9291 | 92.91% |
| CYP1A2 inhibition | - | 0.5236 | 52.36% |
| CYP2C8 inhibition | - | 0.8875 | 88.75% |
| CYP inhibitory promiscuity | - | 0.8161 | 81.61% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5404 | 54.04% |
| Eye corrosion | - | 0.6256 | 62.56% |
| Eye irritation | + | 0.8352 | 83.52% |
| Skin irritation | - | 0.7403 | 74.03% |
| Skin corrosion | - | 0.9691 | 96.91% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5603 | 56.03% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5602 | 56.02% |
| skin sensitisation | - | 0.7056 | 70.56% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7800 | 78.00% |
| Acute Oral Toxicity (c) | II | 0.6499 | 64.99% |
| Estrogen receptor binding | - | 0.7239 | 72.39% |
| Androgen receptor binding | - | 0.8013 | 80.13% |
| Thyroid receptor binding | - | 0.7302 | 73.02% |
| Glucocorticoid receptor binding | - | 0.7755 | 77.55% |
| Aromatase binding | - | 0.7062 | 70.62% |
| PPAR gamma | - | 0.7666 | 76.66% |
| Honey bee toxicity | - | 0.8252 | 82.52% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.5961 | 59.61% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.11% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.53% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.34% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.93% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.58% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.05% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.73% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.47% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162857970 |
| LOTUS | LTS0023019 |
| wikiData | Q105378832 |