2-Propenoic acid, 3-(4-methoxyphenyl)-2-methyl-, (2E)-
| Internal ID | 57eec359-cb91-4f9c-b198-89f0251aaf51 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acids |
| IUPAC Name | (E)-3-(4-methoxyphenyl)-2-methylprop-2-enoic acid |
| SMILES (Canonical) | CC(=CC1=CC=C(C=C1)OC)C(=O)O |
| SMILES (Isomeric) | C/C(=C\C1=CC=C(C=C1)OC)/C(=O)O |
| InChI | InChI=1S/C11H12O3/c1-8(11(12)13)7-9-3-5-10(14-2)6-4-9/h3-7H,1-2H3,(H,12,13)/b8-7+ |
| InChI Key | SVHHFLSABYBJTE-BQYQJAHWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H12O3 |
| Molecular Weight | 192.21 g/mol |
| Exact Mass | 192.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.18 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| Npc206395 |
| 13048-80-1 |
| 40527-52-4 |
| 2-Propenoic acid, 3-(4-methoxyphenyl)-2-methyl-, (2E)- |
| (E)-3-(4-Methoxyphenyl)-2-methylacrylic acid |
| MFCD00156954 |
| (2E)-3-(4-METHOXYPHENYL)-2-METHYLPROP-2-ENOIC ACID |
| 3-(4-Methoxyphenyl)-2-methyl-2-propenoic acid |
| NSC49128 |
| (E)-3-(4-methoxyphenyl)-2-methylprop-2-enoic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.8540 | 85.40% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9021 | 90.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9587 | 95.87% |
| OATP1B3 inhibitior | + | 0.9603 | 96.03% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6487 | 64.87% |
| P-glycoprotein inhibitior | - | 0.9862 | 98.62% |
| P-glycoprotein substrate | - | 0.9841 | 98.41% |
| CYP3A4 substrate | - | 0.6527 | 65.27% |
| CYP2C9 substrate | - | 0.7928 | 79.28% |
| CYP2D6 substrate | - | 0.8846 | 88.46% |
| CYP3A4 inhibition | - | 0.8649 | 86.49% |
| CYP2C9 inhibition | - | 0.9381 | 93.81% |
| CYP2C19 inhibition | - | 0.7616 | 76.16% |
| CYP2D6 inhibition | - | 0.9554 | 95.54% |
| CYP1A2 inhibition | - | 0.6940 | 69.40% |
| CYP2C8 inhibition | - | 0.9144 | 91.44% |
| CYP inhibitory promiscuity | - | 0.7660 | 76.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5428 | 54.28% |
| Carcinogenicity (trinary) | Non-required | 0.6357 | 63.57% |
| Eye corrosion | - | 0.8018 | 80.18% |
| Eye irritation | + | 0.9809 | 98.09% |
| Skin irritation | + | 0.6333 | 63.33% |
| Skin corrosion | - | 0.9813 | 98.13% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6560 | 65.60% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.5921 | 59.21% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6138 | 61.38% |
| Acute Oral Toxicity (c) | III | 0.7863 | 78.63% |
| Estrogen receptor binding | - | 0.7297 | 72.97% |
| Androgen receptor binding | + | 0.6826 | 68.26% |
| Thyroid receptor binding | - | 0.7686 | 76.86% |
| Glucocorticoid receptor binding | - | 0.5796 | 57.96% |
| Aromatase binding | - | 0.7226 | 72.26% |
| PPAR gamma | + | 0.5434 | 54.34% |
| Honey bee toxicity | - | 0.9747 | 97.47% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9441 | 94.41% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.80% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.74% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.05% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.87% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.22% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.94% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.28% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.60% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.49% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.35% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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