Benzeneacetaldehyde, alpha-(2-phenylethylidene)-
| Internal ID | 18055474-4c27-47d8-9e30-128f4d6170f6 |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids |
| IUPAC Name | 2,4-diphenylbut-2-enal |
| SMILES (Canonical) | C1=CC=C(C=C1)CC=C(C=O)C2=CC=CC=C2 |
| SMILES (Isomeric) | C1=CC=C(C=C1)CC=C(C=O)C2=CC=CC=C2 |
| InChI | InChI=1S/C16H14O/c17-13-16(15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h1-10,12-13H,11H2 |
| InChI Key | AXZDPAXJQHIRTE-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C16H14O |
| Molecular Weight | 222.28 g/mol |
| Exact Mass | 222.104465066 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.51 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| Benzeneacetaldehyde, .alpha.-(2-phenylethylidene)- |
| 2,4-Diphenyl-2-butenal |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.9142 | 91.42% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4468 | 44.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9324 | 93.24% |
| OATP1B3 inhibitior | + | 0.9121 | 91.21% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6569 | 65.69% |
| P-glycoprotein inhibitior | - | 0.9634 | 96.34% |
| P-glycoprotein substrate | - | 0.9494 | 94.94% |
| CYP3A4 substrate | - | 0.7410 | 74.10% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.7708 | 77.08% |
| CYP3A4 inhibition | - | 0.8557 | 85.57% |
| CYP2C9 inhibition | - | 0.7271 | 72.71% |
| CYP2C19 inhibition | + | 0.5106 | 51.06% |
| CYP2D6 inhibition | - | 0.8727 | 87.27% |
| CYP1A2 inhibition | + | 0.6097 | 60.97% |
| CYP2C8 inhibition | - | 0.7543 | 75.43% |
| CYP inhibitory promiscuity | + | 0.9091 | 90.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.6441 | 64.41% |
| Eye corrosion | + | 0.5074 | 50.74% |
| Eye irritation | + | 0.9784 | 97.84% |
| Skin irritation | + | 0.6634 | 66.34% |
| Skin corrosion | - | 0.5075 | 50.75% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5892 | 58.92% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5694 | 56.94% |
| skin sensitisation | + | 0.9708 | 97.08% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6390 | 63.90% |
| Acute Oral Toxicity (c) | III | 0.8009 | 80.09% |
| Estrogen receptor binding | + | 0.9071 | 90.71% |
| Androgen receptor binding | - | 0.6061 | 60.61% |
| Thyroid receptor binding | - | 0.6622 | 66.22% |
| Glucocorticoid receptor binding | - | 0.5570 | 55.70% |
| Aromatase binding | + | 0.9669 | 96.69% |
| PPAR gamma | + | 0.7522 | 75.22% |
| Honey bee toxicity | - | 0.9318 | 93.18% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9873 | 98.73% |
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 | 91.70% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.68% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.77% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.12% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.90% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.53% | 94.62% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.93% | 93.81% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.70% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 111043 |
| LOTUS | LTS0261851 |
| wikiData | Q81990937 |