benzyl (E)-3,4-dimethoxycinnamate
| Internal ID | 8534efc5-8c2c-4504-a2c2-fc95c46d8765 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | benzyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C=CC(=O)OCC2=CC=CC=C2)OC |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)/C=C/C(=O)OCC2=CC=CC=C2)OC |
| InChI | InChI=1S/C18H18O4/c1-20-16-10-8-14(12-17(16)21-2)9-11-18(19)22-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b11-9+ |
| InChI Key | JDHVAEUWZWMVOB-PKNBQFBNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H18O4 |
| Molecular Weight | 298.30 g/mol |
| Exact Mass | 298.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| SCHEMBL15384085 |
| HMS1402O18 |
| benzyl (E)-3,4-dimethoxycinnamate |
| AKOS001032572 |
| 3,4-Dimethoxycinnamic acid benzyl ester |
| 3,4-Dimethoxybenzeneacrylic acid benzyl ester |
| Z18296042 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.7592 | 75.92% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8986 | 89.86% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9278 | 92.78% |
| OATP1B3 inhibitior | + | 0.9712 | 97.12% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9206 | 92.06% |
| P-glycoprotein inhibitior | - | 0.6699 | 66.99% |
| P-glycoprotein substrate | - | 0.9040 | 90.40% |
| CYP3A4 substrate | - | 0.5212 | 52.12% |
| 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 | + | 0.8175 | 81.75% |
| 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 | - | 0.6792 | 67.92% |
| Skin irritation | - | 0.8229 | 82.29% |
| Skin corrosion | - | 0.9907 | 99.07% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8788 | 87.88% |
| Micronuclear | + | 0.5173 | 51.73% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8390 | 83.90% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8417 | 84.17% |
| Acute Oral Toxicity (c) | III | 0.7501 | 75.01% |
| Estrogen receptor binding | + | 0.9110 | 91.10% |
| Androgen receptor binding | + | 0.8385 | 83.85% |
| Thyroid receptor binding | + | 0.5896 | 58.96% |
| Glucocorticoid receptor binding | + | 0.7097 | 70.97% |
| Aromatase binding | + | 0.7420 | 74.20% |
| PPAR gamma | - | 0.6872 | 68.72% |
| Honey bee toxicity | - | 0.9063 | 90.63% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5245 | 52.45% |
| 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 | 98.44% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.35% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.83% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.67% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.46% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.06% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.61% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.56% | 90.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.59% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.04% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.83% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.99% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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