5-(Hydroxymethyl)-5-methylfuran-2-one
| Internal ID | d8e5ae8b-5bb2-4364-81f4-cc087ea133af |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 5-(hydroxymethyl)-5-methylfuran-2-one |
| SMILES (Canonical) | CC1(C=CC(=O)O1)CO |
| SMILES (Isomeric) | CC1(C=CC(=O)O1)CO |
| InChI | InChI=1S/C6H8O3/c1-6(4-7)3-2-5(8)9-6/h2-3,7H,4H2,1H3 |
| InChI Key | YWBPYSCGWZUZTP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C6H8O3 |
| Molecular Weight | 128.13 g/mol |
| Exact Mass | 128.047344113 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.15 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | + | 0.8913 | 89.13% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7139 | 71.39% |
| OATP2B1 inhibitior | - | 0.8638 | 86.38% |
| OATP1B1 inhibitior | + | 0.8991 | 89.91% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9214 | 92.14% |
| P-glycoprotein inhibitior | - | 0.9875 | 98.75% |
| P-glycoprotein substrate | - | 0.9781 | 97.81% |
| CYP3A4 substrate | - | 0.6013 | 60.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8930 | 89.30% |
| CYP3A4 inhibition | - | 0.9607 | 96.07% |
| CYP2C9 inhibition | - | 0.9304 | 93.04% |
| CYP2C19 inhibition | - | 0.9121 | 91.21% |
| CYP2D6 inhibition | - | 0.9621 | 96.21% |
| CYP1A2 inhibition | - | 0.8327 | 83.27% |
| CYP2C8 inhibition | - | 0.9728 | 97.28% |
| CYP inhibitory promiscuity | - | 0.9243 | 92.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8844 | 88.44% |
| Carcinogenicity (trinary) | Non-required | 0.4900 | 49.00% |
| Eye corrosion | - | 0.7517 | 75.17% |
| Eye irritation | + | 0.8862 | 88.62% |
| Skin irritation | - | 0.6482 | 64.82% |
| Skin corrosion | - | 0.7180 | 71.80% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8590 | 85.90% |
| Micronuclear | - | 0.7341 | 73.41% |
| Hepatotoxicity | + | 0.6408 | 64.08% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6630 | 66.30% |
| Acute Oral Toxicity (c) | III | 0.6866 | 68.66% |
| Estrogen receptor binding | - | 0.9281 | 92.81% |
| Androgen receptor binding | - | 0.9046 | 90.46% |
| Thyroid receptor binding | - | 0.9279 | 92.79% |
| Glucocorticoid receptor binding | - | 0.8322 | 83.22% |
| Aromatase binding | - | 0.8391 | 83.91% |
| PPAR gamma | - | 0.8690 | 86.90% |
| Honey bee toxicity | - | 0.9821 | 98.21% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.7404 | 74.04% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.07% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.59% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.85% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.41% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.97% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.88% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.20% | 96.09% |
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 | 21577269 |
| LOTUS | LTS0216386 |
| wikiData | Q105366414 |