Methyl 2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylate
| Internal ID | e68b895d-aae2-4d58-9159-dbbde0adc6bc |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl 2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylate |
| SMILES (Canonical) | COC(=O)C1(OC(=CC2=CC=CC=C2)C(=O)O1)CC3=CC=CC=C3 |
| SMILES (Isomeric) | COC(=O)C1(OC(=CC2=CC=CC=C2)C(=O)O1)CC3=CC=CC=C3 |
| InChI | InChI=1S/C19H16O5/c1-22-18(21)19(13-15-10-6-3-7-11-15)23-16(17(20)24-19)12-14-8-4-2-5-9-14/h2-12H,13H2,1H3 |
| InChI Key | XHOGLUPLOPHVCD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H16O5 |
| Molecular Weight | 324.30 g/mol |
| Exact Mass | 324.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9618 | 96.18% |
| Caco-2 | + | 0.7226 | 72.26% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8271 | 82.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8616 | 86.16% |
| OATP1B3 inhibitior | + | 0.9326 | 93.26% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8099 | 80.99% |
| P-glycoprotein inhibitior | - | 0.7065 | 70.65% |
| P-glycoprotein substrate | - | 0.9347 | 93.47% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8335 | 83.35% |
| CYP3A4 inhibition | - | 0.5970 | 59.70% |
| CYP2C9 inhibition | - | 0.7457 | 74.57% |
| CYP2C19 inhibition | + | 0.6384 | 63.84% |
| CYP2D6 inhibition | - | 0.9236 | 92.36% |
| CYP1A2 inhibition | - | 0.6349 | 63.49% |
| CYP2C8 inhibition | - | 0.6022 | 60.22% |
| CYP inhibitory promiscuity | + | 0.7984 | 79.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8771 | 87.71% |
| Carcinogenicity (trinary) | Danger | 0.5526 | 55.26% |
| Eye corrosion | - | 0.9737 | 97.37% |
| Eye irritation | - | 0.5757 | 57.57% |
| Skin irritation | - | 0.7885 | 78.85% |
| Skin corrosion | - | 0.9540 | 95.40% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6873 | 68.73% |
| Micronuclear | + | 0.5859 | 58.59% |
| Hepatotoxicity | + | 0.6927 | 69.27% |
| skin sensitisation | - | 0.7227 | 72.27% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6424 | 64.24% |
| Acute Oral Toxicity (c) | III | 0.5979 | 59.79% |
| Estrogen receptor binding | + | 0.8239 | 82.39% |
| Androgen receptor binding | + | 0.6769 | 67.69% |
| Thyroid receptor binding | - | 0.6012 | 60.12% |
| Glucocorticoid receptor binding | - | 0.5810 | 58.10% |
| Aromatase binding | + | 0.5245 | 52.45% |
| PPAR gamma | - | 0.7858 | 78.58% |
| Honey bee toxicity | - | 0.8900 | 89.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9672 | 96.72% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.63% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.86% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.56% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.53% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.30% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.18% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.97% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.91% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.41% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.79% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.46% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.06% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.95% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 80.76% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162990703 |
| LOTUS | LTS0142115 |
| wikiData | Q104200990 |