Ferulate
| Internal ID | c6e6741d-236b-4df9-84be-0e2e34135a31 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | 4-[(E)-2-carboxyethenyl]-2-methoxyphenolate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+ |
| InChI Key | KSEBMYQBYZTDHS-HWKANZROSA-M |
| Popularity | 23 references in papers |
| Molecular Formula | C10H9O4- |
| Molecular Weight | 193.18 g/mol |
| Exact Mass | 193.05008376 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 0.87 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 4-Hydroxy-3-methoxycinnamate |
| RefChem:1085360 |
| 3-Methoxy-4-hydroxy-trans-cinnamate |
| Ferulate |
| trans-Ferulate |
| (E)-Ferulate |
| (E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate |
| caffeic acid 3-methyl ether |
| A803063 |
| (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9606 | 96.06% |
| Caco-2 | + | 0.5801 | 58.01% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8069 | 80.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9320 | 93.20% |
| OATP1B3 inhibitior | + | 0.9817 | 98.17% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8059 | 80.59% |
| P-glycoprotein inhibitior | - | 0.9866 | 98.66% |
| P-glycoprotein substrate | - | 0.9511 | 95.11% |
| CYP3A4 substrate | - | 0.6420 | 64.20% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8667 | 86.67% |
| CYP3A4 inhibition | - | 0.9270 | 92.70% |
| CYP2C9 inhibition | - | 0.8604 | 86.04% |
| CYP2C19 inhibition | - | 0.8014 | 80.14% |
| CYP2D6 inhibition | - | 0.9556 | 95.56% |
| CYP1A2 inhibition | - | 0.8024 | 80.24% |
| CYP2C8 inhibition | + | 0.5747 | 57.47% |
| CYP inhibitory promiscuity | - | 0.8730 | 87.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7097 | 70.97% |
| Carcinogenicity (trinary) | Non-required | 0.5710 | 57.10% |
| Eye corrosion | + | 0.4802 | 48.02% |
| Eye irritation | + | 0.9932 | 99.32% |
| Skin irritation | + | 0.7226 | 72.26% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7574 | 75.74% |
| Micronuclear | + | 0.6488 | 64.88% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8691 | 86.91% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8142 | 81.42% |
| Acute Oral Toxicity (c) | III | 0.5731 | 57.31% |
| Estrogen receptor binding | + | 0.5509 | 55.09% |
| Androgen receptor binding | + | 0.5836 | 58.36% |
| Thyroid receptor binding | - | 0.7859 | 78.59% |
| Glucocorticoid receptor binding | - | 0.6863 | 68.63% |
| Aromatase binding | - | 0.8404 | 84.04% |
| PPAR gamma | - | 0.6500 | 65.00% |
| Honey bee toxicity | - | 0.9439 | 94.39% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6007 | 60.07% |
| Fish aquatic toxicity | + | 0.9545 | 95.45% |
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 | 96.59% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.59% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.35% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.43% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.96% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 86.72% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.69% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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