3-Methoxycinnamic Acid
| Internal ID | 8ee762a5-f4d0-49bc-9b5e-9f7be3ba8731 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | (E)-3-(3-methoxyphenyl)prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+ |
| InChI Key | LZPNXAULYJPXEH-AATRIKPKSA-N |
| Popularity | 66 references in papers |
| Molecular Formula | C10H10O3 |
| Molecular Weight | 178.18 g/mol |
| Exact Mass | 178.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.79 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 6099-04-3 |
| (E)-3-(3-methoxyphenyl)prop-2-enoic acid |
| (2E)-3-(3-methoxyphenyl)prop-2-enoic acid |
| trans-3-Methoxycinnamic acid |
| NSC 5234 |
| EINECS 228-049-5 |
| DTXSID501035148 |
| RefChem:503247 |
| DTXCID201060704 |
| 228-049-5 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.7462 | 74.62% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8702 | 87.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9423 | 94.23% |
| OATP1B3 inhibitior | + | 0.9789 | 97.89% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7736 | 77.36% |
| P-glycoprotein inhibitior | - | 0.9872 | 98.72% |
| P-glycoprotein substrate | - | 0.9695 | 96.95% |
| CYP3A4 substrate | - | 0.6386 | 63.86% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8567 | 85.67% |
| CYP3A4 inhibition | - | 0.9401 | 94.01% |
| CYP2C9 inhibition | - | 0.9472 | 94.72% |
| CYP2C19 inhibition | - | 0.8758 | 87.58% |
| CYP2D6 inhibition | - | 0.9796 | 97.96% |
| CYP1A2 inhibition | - | 0.5932 | 59.32% |
| CYP2C8 inhibition | - | 0.5701 | 57.01% |
| CYP inhibitory promiscuity | - | 0.9115 | 91.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5730 | 57.30% |
| Carcinogenicity (trinary) | Non-required | 0.5631 | 56.31% |
| Eye corrosion | + | 0.6362 | 63.62% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.7975 | 79.75% |
| Skin corrosion | - | 0.9094 | 90.94% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7450 | 74.50% |
| Micronuclear | - | 0.5045 | 50.45% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8177 | 81.77% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7872 | 78.72% |
| Acute Oral Toxicity (c) | III | 0.8002 | 80.02% |
| Estrogen receptor binding | - | 0.6378 | 63.78% |
| Androgen receptor binding | + | 0.5356 | 53.56% |
| Thyroid receptor binding | - | 0.8119 | 81.19% |
| Glucocorticoid receptor binding | - | 0.6893 | 68.93% |
| Aromatase binding | - | 0.8074 | 80.74% |
| PPAR gamma | - | 0.6865 | 68.65% |
| Honey bee toxicity | - | 0.9561 | 95.61% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5755 | 57.55% |
| Fish aquatic toxicity | + | 0.8953 | 89.53% |
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 | 96.38% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.78% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.07% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.02% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.46% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.54% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.11% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.35% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.75% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.67% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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