2(3H)-Furanone,4-dimethyl-
| Internal ID | eaeeec18-7382-4720-be05-049d01bdde68 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Acylals |
| IUPAC Name | (4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14O5/c1-5-8(14-7(3)12)15-9(13)10(5,4)6(2)11/h5,8H,1-4H3 |
| InChI Key | OYMZTORLGBISLR-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H14O5 |
| Molecular Weight | 214.21 g/mol |
| Exact Mass | 214.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.66 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| NSC-350598 |
| 2(3H)-Furanone,4-dimethyl- |
| SCHEMBL3796861 |
| DTXSID30965274 |
| 4-Acetyl-3,4-dimethyl-5-oxooxolan-2-yl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9547 | 95.47% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6875 | 68.75% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.9327 | 93.27% |
| OATP1B3 inhibitior | + | 0.9583 | 95.83% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9128 | 91.28% |
| P-glycoprotein inhibitior | - | 0.8866 | 88.66% |
| P-glycoprotein substrate | - | 0.9486 | 94.86% |
| CYP3A4 substrate | + | 0.5167 | 51.67% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8897 | 88.97% |
| CYP3A4 inhibition | - | 0.9090 | 90.90% |
| CYP2C9 inhibition | - | 0.9494 | 94.94% |
| CYP2C19 inhibition | - | 0.9206 | 92.06% |
| CYP2D6 inhibition | - | 0.9678 | 96.78% |
| CYP1A2 inhibition | - | 0.8593 | 85.93% |
| CYP2C8 inhibition | - | 0.9589 | 95.89% |
| CYP inhibitory promiscuity | - | 0.8953 | 89.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Non-required | 0.5481 | 54.81% |
| Eye corrosion | - | 0.6057 | 60.57% |
| Eye irritation | + | 0.5374 | 53.74% |
| Skin irritation | - | 0.7867 | 78.67% |
| Skin corrosion | - | 0.8836 | 88.36% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7475 | 74.75% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7946 | 79.46% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.8155 | 81.55% |
| Acute Oral Toxicity (c) | III | 0.6230 | 62.30% |
| Estrogen receptor binding | + | 0.5611 | 56.11% |
| Androgen receptor binding | - | 0.7534 | 75.34% |
| Thyroid receptor binding | - | 0.7477 | 74.77% |
| Glucocorticoid receptor binding | - | 0.9209 | 92.09% |
| Aromatase binding | - | 0.6848 | 68.48% |
| PPAR gamma | - | 0.8784 | 87.84% |
| Honey bee toxicity | - | 0.8535 | 85.35% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6050 | 60.50% |
| Fish aquatic toxicity | + | 0.7351 | 73.51% |
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 | 92.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.62% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.71% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.13% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.82% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.71% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.26% | 95.71% |
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 | 3819935 |
| LOTUS | LTS0246997 |
| wikiData | Q77490658 |