(2R)-3-methoxy-2-(2-oxobutyl)-2H-furan-5-one
| Internal ID | 37dc2223-aecf-4024-a51b-20542f16649f |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (2R)-3-methoxy-2-(2-oxobutyl)-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H12O4/c1-3-6(10)4-8-7(12-2)5-9(11)13-8/h5,8H,3-4H2,1-2H3/t8-/m1/s1 |
| InChI Key | DBZLPCCISTZHHF-MRVPVSSYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C9H12O4 |
| Molecular Weight | 184.19 g/mol |
| Exact Mass | 184.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.81 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | + | 0.6446 | 64.46% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6568 | 65.68% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8741 | 87.41% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9206 | 92.06% |
| P-glycoprotein inhibitior | - | 0.9716 | 97.16% |
| P-glycoprotein substrate | - | 0.8782 | 87.82% |
| CYP3A4 substrate | - | 0.5950 | 59.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8895 | 88.95% |
| CYP3A4 inhibition | - | 0.9194 | 91.94% |
| CYP2C9 inhibition | - | 0.9108 | 91.08% |
| CYP2C19 inhibition | - | 0.5909 | 59.09% |
| CYP2D6 inhibition | - | 0.9378 | 93.78% |
| CYP1A2 inhibition | - | 0.6833 | 68.33% |
| CYP2C8 inhibition | - | 0.8632 | 86.32% |
| CYP inhibitory promiscuity | - | 0.6895 | 68.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6028 | 60.28% |
| Eye corrosion | - | 0.9157 | 91.57% |
| Eye irritation | + | 0.6768 | 67.68% |
| Skin irritation | - | 0.6692 | 66.92% |
| Skin corrosion | - | 0.9357 | 93.57% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6363 | 63.63% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.7709 | 77.09% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6160 | 61.60% |
| Acute Oral Toxicity (c) | III | 0.4805 | 48.05% |
| Estrogen receptor binding | - | 0.9018 | 90.18% |
| Androgen receptor binding | - | 0.5889 | 58.89% |
| Thyroid receptor binding | - | 0.8651 | 86.51% |
| Glucocorticoid receptor binding | - | 0.8373 | 83.73% |
| Aromatase binding | - | 0.8572 | 85.72% |
| PPAR gamma | - | 0.7835 | 78.35% |
| Honey bee toxicity | - | 0.9628 | 96.28% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8470 | 84.70% |
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 | 92.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.68% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.77% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.75% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.44% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.14% | 85.14% |
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 | 102055875 |
| LOTUS | LTS0118246 |
| wikiData | Q104975050 |