2,4-dimethyl-5-oxo-2H-furan-3-carboxylic acid
| Internal ID | 05b47361-7e1f-4bac-b9b4-62b4272885d4 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 2,4-dimethyl-5-oxo-2H-furan-3-carboxylic acid |
| SMILES (Canonical) | CC1C(=C(C(=O)O1)C)C(=O)O |
| SMILES (Isomeric) | CC1C(=C(C(=O)O1)C)C(=O)O |
| InChI | InChI=1S/C7H8O4/c1-3-5(6(8)9)4(2)11-7(3)10/h4H,1-2H3,(H,8,9) |
| InChI Key | MXIUVOVXWKGXDD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H8O4 |
| Molecular Weight | 156.14 g/mol |
| Exact Mass | 156.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.33 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9725 | 97.25% |
| Caco-2 | - | 0.8068 | 80.68% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7709 | 77.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9284 | 92.84% |
| OATP1B3 inhibitior | + | 0.9614 | 96.14% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9764 | 97.64% |
| P-glycoprotein inhibitior | - | 0.9558 | 95.58% |
| P-glycoprotein substrate | - | 0.9840 | 98.40% |
| CYP3A4 substrate | - | 0.7028 | 70.28% |
| CYP2C9 substrate | + | 0.5821 | 58.21% |
| CYP2D6 substrate | - | 0.9275 | 92.75% |
| CYP3A4 inhibition | - | 0.9540 | 95.40% |
| CYP2C9 inhibition | - | 0.9028 | 90.28% |
| CYP2C19 inhibition | - | 0.8418 | 84.18% |
| CYP2D6 inhibition | - | 0.9544 | 95.44% |
| CYP1A2 inhibition | - | 0.8067 | 80.67% |
| CYP2C8 inhibition | - | 0.9835 | 98.35% |
| CYP inhibitory promiscuity | - | 0.8746 | 87.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8596 | 85.96% |
| Carcinogenicity (trinary) | Danger | 0.4534 | 45.34% |
| Eye corrosion | - | 0.7158 | 71.58% |
| Eye irritation | + | 0.9400 | 94.00% |
| Skin irritation | + | 0.5828 | 58.28% |
| Skin corrosion | - | 0.7368 | 73.68% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8339 | 83.39% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.7658 | 76.58% |
| skin sensitisation | - | 0.7576 | 75.76% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5261 | 52.61% |
| Acute Oral Toxicity (c) | III | 0.4205 | 42.05% |
| Estrogen receptor binding | - | 0.8166 | 81.66% |
| Androgen receptor binding | - | 0.8140 | 81.40% |
| Thyroid receptor binding | - | 0.7710 | 77.10% |
| Glucocorticoid receptor binding | - | 0.9146 | 91.46% |
| Aromatase binding | - | 0.8120 | 81.20% |
| PPAR gamma | - | 0.8079 | 80.79% |
| Honey bee toxicity | - | 0.9577 | 95.77% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.8676 | 86.76% |
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 | 90.76% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.34% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.93% | 87.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12426364 |
| LOTUS | LTS0108530 |
| wikiData | Q104172144 |