Butyl 2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylate
| Internal ID | fba1260b-d5c8-4618-93cb-767dfaf10ddd |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | butyl 2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylate |
| SMILES (Canonical) | CCCCOC(=O)C1(OC(=CC2=CC=CC=C2)C(=O)O1)CC3=CC=CC=C3 |
| SMILES (Isomeric) | CCCCOC(=O)C1(OC(=CC2=CC=CC=C2)C(=O)O1)CC3=CC=CC=C3 |
| InChI | InChI=1S/C22H22O5/c1-2-3-14-25-21(24)22(16-18-12-8-5-9-13-18)26-19(20(23)27-22)15-17-10-6-4-7-11-17/h4-13,15H,2-3,14,16H2,1H3 |
| InChI Key | CTSYOHDUKYEQBK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O5 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | + | 0.6401 | 64.01% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8563 | 85.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8180 | 81.80% |
| OATP1B3 inhibitior | + | 0.9128 | 91.28% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8513 | 85.13% |
| P-glycoprotein inhibitior | + | 0.7814 | 78.14% |
| P-glycoprotein substrate | - | 0.8987 | 89.87% |
| CYP3A4 substrate | + | 0.5578 | 55.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8529 | 85.29% |
| CYP3A4 inhibition | - | 0.6242 | 62.42% |
| CYP2C9 inhibition | - | 0.7000 | 70.00% |
| CYP2C19 inhibition | - | 0.5321 | 53.21% |
| CYP2D6 inhibition | - | 0.9038 | 90.38% |
| CYP1A2 inhibition | - | 0.5716 | 57.16% |
| CYP2C8 inhibition | + | 0.5904 | 59.04% |
| CYP inhibitory promiscuity | + | 0.6245 | 62.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5323 | 53.23% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.6618 | 66.18% |
| Skin irritation | - | 0.7239 | 72.39% |
| Skin corrosion | - | 0.9520 | 95.20% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7183 | 71.83% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6306 | 63.06% |
| skin sensitisation | - | 0.8505 | 85.05% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6415 | 64.15% |
| Acute Oral Toxicity (c) | III | 0.6892 | 68.92% |
| Estrogen receptor binding | + | 0.8033 | 80.33% |
| Androgen receptor binding | + | 0.7800 | 78.00% |
| Thyroid receptor binding | + | 0.5472 | 54.72% |
| Glucocorticoid receptor binding | - | 0.5235 | 52.35% |
| Aromatase binding | + | 0.5302 | 53.02% |
| PPAR gamma | - | 0.5653 | 56.53% |
| Honey bee toxicity | - | 0.9530 | 95.30% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.05% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.79% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.59% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.64% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.59% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.97% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.91% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.15% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.20% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.03% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.44% | 94.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.09% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720695 |
| LOTUS | LTS0224252 |
| wikiData | Q103818027 |