(E,4R)-4-hydroxy-2,4-diphenylbut-2-enal
| Internal ID | 84282bc9-b7f4-469f-8348-b72046646f05 |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids |
| IUPAC Name | (E,4R)-4-hydroxy-2,4-diphenylbut-2-enal |
| SMILES (Canonical) | C1=CC=C(C=C1)C(C=C(C=O)C2=CC=CC=C2)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)[C@@H](/C=C(/C=O)\C2=CC=CC=C2)O |
| InChI | InChI=1S/C16H14O2/c17-12-15(13-7-3-1-4-8-13)11-16(18)14-9-5-2-6-10-14/h1-12,16,18H/b15-11-/t16-/m1/s1 |
| InChI Key | HXDGSSOTYFXGTR-UVQBRAAOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H14O2 |
| Molecular Weight | 238.28 g/mol |
| Exact Mass | 238.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.9204 | 92.04% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5870 | 58.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9481 | 94.81% |
| OATP1B3 inhibitior | + | 0.8594 | 85.94% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6411 | 64.11% |
| P-glycoprotein inhibitior | - | 0.9234 | 92.34% |
| P-glycoprotein substrate | - | 0.9712 | 97.12% |
| CYP3A4 substrate | - | 0.7378 | 73.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7998 | 79.98% |
| CYP3A4 inhibition | - | 0.8293 | 82.93% |
| CYP2C9 inhibition | - | 0.8035 | 80.35% |
| CYP2C19 inhibition | + | 0.5106 | 51.06% |
| CYP2D6 inhibition | - | 0.9109 | 91.09% |
| CYP1A2 inhibition | - | 0.5519 | 55.19% |
| CYP2C8 inhibition | - | 0.8822 | 88.22% |
| CYP inhibitory promiscuity | + | 0.6999 | 69.99% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.5848 | 58.48% |
| Carcinogenicity (trinary) | Non-required | 0.6719 | 67.19% |
| Eye corrosion | - | 0.9429 | 94.29% |
| Eye irritation | + | 0.9384 | 93.84% |
| Skin irritation | + | 0.5650 | 56.50% |
| Skin corrosion | - | 0.9627 | 96.27% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7273 | 72.73% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.9229 | 92.29% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4822 | 48.22% |
| Acute Oral Toxicity (c) | III | 0.5912 | 59.12% |
| Estrogen receptor binding | + | 0.7879 | 78.79% |
| Androgen receptor binding | + | 0.5404 | 54.04% |
| Thyroid receptor binding | - | 0.5415 | 54.15% |
| Glucocorticoid receptor binding | + | 0.5851 | 58.51% |
| Aromatase binding | + | 0.9138 | 91.38% |
| PPAR gamma | + | 0.8046 | 80.46% |
| Honey bee toxicity | - | 0.8492 | 84.92% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9673 | 96.73% |
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 | 93.01% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.94% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.04% | 94.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.55% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.61% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.67% | 98.75% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.53% | 93.81% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.35% | 94.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.23% | 87.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.14% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.11% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.77% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.43% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.07% | 90.20% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163190258 |
| LOTUS | LTS0048579 |
| wikiData | Q105034932 |