Hydroxyl methyl furfural
| Internal ID | 023b89c8-67c7-41ec-8c28-085bdbb2b982 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes |
| IUPAC Name | 4-hydroxy-3-methylfuran-2-carbaldehyde |
| SMILES (Canonical) | CC1=C(OC=C1O)C=O |
| SMILES (Isomeric) | CC1=C(OC=C1O)C=O |
| InChI | InChI=1S/C6H6O3/c1-4-5(8)3-9-6(4)2-7/h2-3,8H,1H3 |
| InChI Key | QYRHWHTUPKYDRQ-UHFFFAOYSA-N |
| Popularity | 108 references in papers |
| Molecular Formula | C6H6O3 |
| Molecular Weight | 126.11 g/mol |
| Exact Mass | 126.031694049 g/mol |
| Topological Polar Surface Area (TPSA) | 50.40 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.11 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| SCHEMBL135780 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.7331 | 73.31% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8449 | 84.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8658 | 86.58% |
| OATP1B3 inhibitior | + | 0.9798 | 97.98% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9720 | 97.20% |
| P-glycoprotein inhibitior | - | 0.9779 | 97.79% |
| P-glycoprotein substrate | - | 0.9899 | 98.99% |
| CYP3A4 substrate | - | 0.6884 | 68.84% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | - | 0.8403 | 84.03% |
| CYP3A4 inhibition | - | 0.9557 | 95.57% |
| CYP2C9 inhibition | - | 0.9381 | 93.81% |
| CYP2C19 inhibition | - | 0.7552 | 75.52% |
| CYP2D6 inhibition | - | 0.9689 | 96.89% |
| CYP1A2 inhibition | + | 0.7977 | 79.77% |
| CYP2C8 inhibition | - | 0.9274 | 92.74% |
| CYP inhibitory promiscuity | - | 0.6589 | 65.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8811 | 88.11% |
| Carcinogenicity (trinary) | Non-required | 0.4429 | 44.29% |
| Eye corrosion | + | 0.7336 | 73.36% |
| Eye irritation | + | 0.9857 | 98.57% |
| Skin irritation | + | 0.7513 | 75.13% |
| Skin corrosion | - | 0.5877 | 58.77% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7621 | 76.21% |
| Micronuclear | + | 0.8040 | 80.40% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | + | 0.5702 | 57.02% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5598 | 55.98% |
| Acute Oral Toxicity (c) | III | 0.6745 | 67.45% |
| Estrogen receptor binding | - | 0.9361 | 93.61% |
| Androgen receptor binding | - | 0.7161 | 71.61% |
| Thyroid receptor binding | - | 0.7898 | 78.98% |
| Glucocorticoid receptor binding | - | 0.9109 | 91.09% |
| Aromatase binding | - | 0.7649 | 76.49% |
| PPAR gamma | - | 0.8061 | 80.61% |
| Honey bee toxicity | - | 0.9200 | 92.00% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.3848 | 38.48% |
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 | 94.46% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 93.67% | 98.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.48% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.16% | 93.65% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.16% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54253903 |
| LOTUS | LTS0241381 |
| wikiData | Q105230351 |