[(E)-3-phenylprop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
| Internal ID | 520f89cc-a403-45e0-a2b3-220f20651e19 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [(E)-3-phenylprop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C=CC(=O)OCC=CC2=CC=CC=C2)OC |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)/C=C/C(=O)OC/C=C/C2=CC=CC=C2)OC |
| InChI | InChI=1S/C20H20O4/c1-22-18-12-10-17(15-19(18)23-2)11-13-20(21)24-14-6-9-16-7-4-3-5-8-16/h3-13,15H,14H2,1-2H3/b9-6+,13-11+ |
| InChI Key | LBOIOHBTBLUNML-PDEGXQQQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H20O4 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| SCHEMBL15384084 |
| AKOS000850651 |
![2D Structure of [(E)-3-phenylprop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/07/e-3-phenylprop-2-enyl-e-3-34-dimethoxyphenylprop-2-enoate.jpg "2D Structure of [(E)-3-phenylprop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.7578 | 75.78% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8986 | 89.86% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8826 | 88.26% |
| OATP1B3 inhibitior | + | 0.9712 | 97.12% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9674 | 96.74% |
| P-glycoprotein inhibitior | + | 0.5751 | 57.51% |
| P-glycoprotein substrate | - | 0.8968 | 89.68% |
| CYP3A4 substrate | - | 0.5235 | 52.35% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8434 | 84.34% |
| CYP3A4 inhibition | + | 0.5220 | 52.20% |
| CYP2C9 inhibition | + | 0.7235 | 72.35% |
| CYP2C19 inhibition | + | 0.8398 | 83.98% |
| CYP2D6 inhibition | - | 0.8796 | 87.96% |
| CYP1A2 inhibition | + | 0.8587 | 85.87% |
| CYP2C8 inhibition | + | 0.7578 | 75.78% |
| CYP inhibitory promiscuity | + | 0.8947 | 89.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7487 | 74.87% |
| Carcinogenicity (trinary) | Non-required | 0.6614 | 66.14% |
| Eye corrosion | - | 0.9707 | 97.07% |
| Eye irritation | - | 0.6994 | 69.94% |
| Skin irritation | - | 0.8229 | 82.29% |
| Skin corrosion | - | 0.9907 | 99.07% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9256 | 92.56% |
| Micronuclear | + | 0.5173 | 51.73% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8390 | 83.90% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7851 | 78.51% |
| Acute Oral Toxicity (c) | III | 0.7501 | 75.01% |
| Estrogen receptor binding | + | 0.9077 | 90.77% |
| Androgen receptor binding | + | 0.8518 | 85.18% |
| Thyroid receptor binding | - | 0.5132 | 51.32% |
| Glucocorticoid receptor binding | + | 0.6194 | 61.94% |
| Aromatase binding | + | 0.8636 | 86.36% |
| PPAR gamma | - | 0.7428 | 74.28% |
| Honey bee toxicity | - | 0.9188 | 91.88% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5545 | 55.45% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 | 98.74% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 98.10% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.54% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.68% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.13% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.45% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.26% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.57% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.73% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.10% | 90.20% |
| CHEMBL5028 | O14672 | ADAM10 | 82.69% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.29% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.03% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.97% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.51% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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