4-Benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylic acid
| Internal ID | c2024700-b655-44f1-a503-ae67e5274a6e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | 4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H14O5/c1-9(2)14(13(16)17)18-11(12(15)19-14)8-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,16,17) |
| InChI Key | UDHDTCIFHXXHPE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H14O5 |
| Molecular Weight | 262.26 g/mol |
| Exact Mass | 262.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9402 | 94.02% |
| Caco-2 | + | 0.5907 | 59.07% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8627 | 86.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9081 | 90.81% |
| OATP1B3 inhibitior | + | 0.9223 | 92.23% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7650 | 76.50% |
| P-glycoprotein inhibitior | - | 0.8706 | 87.06% |
| P-glycoprotein substrate | - | 0.9544 | 95.44% |
| CYP3A4 substrate | - | 0.6333 | 63.33% |
| CYP2C9 substrate | + | 0.7817 | 78.17% |
| CYP2D6 substrate | - | 0.8999 | 89.99% |
| CYP3A4 inhibition | - | 0.8638 | 86.38% |
| CYP2C9 inhibition | - | 0.8807 | 88.07% |
| CYP2C19 inhibition | - | 0.8533 | 85.33% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.8356 | 83.56% |
| CYP2C8 inhibition | - | 0.9067 | 90.67% |
| CYP inhibitory promiscuity | - | 0.8191 | 81.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8382 | 83.82% |
| Carcinogenicity (trinary) | Danger | 0.4145 | 41.45% |
| Eye corrosion | - | 0.9305 | 93.05% |
| Eye irritation | - | 0.6724 | 67.24% |
| Skin irritation | - | 0.5469 | 54.69% |
| Skin corrosion | - | 0.8786 | 87.86% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7098 | 70.98% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.6195 | 61.95% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.7223 | 72.23% |
| Acute Oral Toxicity (c) | III | 0.5866 | 58.66% |
| Estrogen receptor binding | - | 0.5818 | 58.18% |
| Androgen receptor binding | + | 0.7420 | 74.20% |
| Thyroid receptor binding | - | 0.6822 | 68.22% |
| Glucocorticoid receptor binding | - | 0.8042 | 80.42% |
| Aromatase binding | - | 0.5290 | 52.90% |
| PPAR gamma | - | 0.6217 | 62.17% |
| Honey bee toxicity | - | 0.9419 | 94.19% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9637 | 96.37% |
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 | 96.13% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.24% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.03% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.70% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.67% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.80% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.23% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.10% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.60% | 94.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.01% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 69711822 |
| LOTUS | LTS0030899 |
| wikiData | Q104198085 |