2-Propenoic acid, 3-phenyl-, 3-phenyl-2-propenyl ester
| Internal ID | 3456ee21-311b-4825-adbb-1bce851bc2ad |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters |
| IUPAC Name | 3-phenylprop-2-enyl 3-phenylprop-2-enoate |
| SMILES (Canonical) | C1=CC=C(C=C1)C=CCOC(=O)C=CC2=CC=CC=C2 |
| SMILES (Isomeric) | C1=CC=C(C=C1)C=CCOC(=O)C=CC2=CC=CC=C2 |
| InChI | InChI=1S/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2 |
| InChI Key | NQBWNECTZUOWID-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C18H16O2 |
| Molecular Weight | 264.30 g/mol |
| Exact Mass | 264.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| DTXSID7047647 |
| CBDivE_001756 |
| CHEMBL3186867 |
| 2-Propenoic acid, 3-phenyl-, 3-phenyl-2-propenyl ester; Cinnamic acid, cinnamyl este |
| AKOS025244100 |
| FT-0623842 |
| D89335 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7518 | 75.18% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5764 | 57.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9159 | 91.59% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8116 | 81.16% |
| P-glycoprotein inhibitior | - | 0.9490 | 94.90% |
| P-glycoprotein substrate | - | 0.9887 | 98.87% |
| CYP3A4 substrate | - | 0.6709 | 67.09% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8653 | 86.53% |
| CYP3A4 inhibition | - | 0.9594 | 95.94% |
| CYP2C9 inhibition | - | 0.7181 | 71.81% |
| CYP2C19 inhibition | + | 0.6044 | 60.44% |
| CYP2D6 inhibition | - | 0.9271 | 92.71% |
| CYP1A2 inhibition | + | 0.8862 | 88.62% |
| CYP2C8 inhibition | - | 0.6006 | 60.06% |
| CYP inhibitory promiscuity | + | 0.7876 | 78.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5267 | 52.67% |
| Carcinogenicity (trinary) | Non-required | 0.6683 | 66.83% |
| Eye corrosion | - | 0.7121 | 71.21% |
| Eye irritation | + | 0.9531 | 95.31% |
| Skin irritation | + | 0.5414 | 54.14% |
| Skin corrosion | - | 0.9625 | 96.25% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4598 | 45.98% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.6679 | 66.79% |
| Respiratory toxicity | - | 0.9000 | 90.00% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6296 | 62.96% |
| Acute Oral Toxicity (c) | III | 0.8495 | 84.95% |
| Estrogen receptor binding | + | 0.7924 | 79.24% |
| Androgen receptor binding | + | 0.7109 | 71.09% |
| Thyroid receptor binding | - | 0.7847 | 78.47% |
| Glucocorticoid receptor binding | - | 0.7796 | 77.96% |
| Aromatase binding | + | 0.8624 | 86.24% |
| PPAR gamma | - | 0.8544 | 85.44% |
| Honey bee toxicity | - | 0.9301 | 93.01% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.84% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.81% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.81% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.71% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.86% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.44% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.08% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.88% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.42% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 80.64% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 31224 |
| NPASS | NPC208183 |
| LOTUS | LTS0045003 |
| wikiData | Q105183698 |