(Z)-3,4-Dimethoxycinnamic acid
| Internal ID | 61321071-5bc5-4d69-afdd-5aa5f58e44e7 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C=CC(=O)O)OC |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)/C=C\C(=O)O)OC |
| InChI | InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4- |
| InChI Key | HJBWJAPEBGSQPR-XQRVVYSFSA-N |
| Popularity | 16 references in papers |
| Molecular Formula | C11H12O4 |
| Molecular Weight | 208.21 g/mol |
| Exact Mass | 208.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.80 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 1EUC2RA0WK |
| 14737-88-3 |
| 3,4-Dimethoxycinnamic acid, (Z)- |
| UNII-1EUC2RA0WK |
| (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid |
| Cinnamic acid, 3,4-dimethoxy-, (Z)- |
| (2Z)-3-(3,4-Dimethoxyphenyl)-2-propenoic acid |
| 2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, (2Z)- |
| 2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, (Z)- |
| Cinnamic acid, 3,4-dimethoxy- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | + | 0.8672 | 86.72% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.8623 | 86.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9550 | 95.50% |
| OATP1B3 inhibitior | + | 0.9798 | 97.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7411 | 74.11% |
| P-glycoprotein inhibitior | - | 0.9827 | 98.27% |
| P-glycoprotein substrate | - | 0.9502 | 95.02% |
| CYP3A4 substrate | - | 0.6619 | 66.19% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8567 | 85.67% |
| CYP3A4 inhibition | - | 0.8604 | 86.04% |
| CYP2C9 inhibition | - | 0.9282 | 92.82% |
| CYP2C19 inhibition | - | 0.8081 | 80.81% |
| CYP2D6 inhibition | - | 0.9417 | 94.17% |
| CYP1A2 inhibition | - | 0.8629 | 86.29% |
| CYP2C8 inhibition | + | 0.5267 | 52.67% |
| CYP inhibitory promiscuity | - | 0.8081 | 80.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7197 | 71.97% |
| Carcinogenicity (trinary) | Non-required | 0.6339 | 63.39% |
| Eye corrosion | + | 0.4560 | 45.60% |
| Eye irritation | + | 0.9716 | 97.16% |
| Skin irritation | + | 0.7105 | 71.05% |
| Skin corrosion | - | 0.9614 | 96.14% |
| Ames mutagenesis | - | 0.9600 | 96.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6263 | 62.63% |
| Micronuclear | + | 0.5507 | 55.07% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8309 | 83.09% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7461 | 74.61% |
| Acute Oral Toxicity (c) | III | 0.6244 | 62.44% |
| Estrogen receptor binding | + | 0.5624 | 56.24% |
| Androgen receptor binding | + | 0.6652 | 66.52% |
| Thyroid receptor binding | - | 0.7050 | 70.50% |
| Glucocorticoid receptor binding | - | 0.7530 | 75.30% |
| Aromatase binding | - | 0.6244 | 62.44% |
| PPAR gamma | - | 0.7912 | 79.12% |
| Honey bee toxicity | - | 0.9562 | 95.62% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6207 | 62.07% |
| Fish aquatic toxicity | + | 0.9647 | 96.47% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293232 | Q16637 | Survival motor neuron protein |
446.7 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.34% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.07% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.42% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.20% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.68% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.11% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 85.74% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.61% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.96% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.76% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.51% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.76% | 89.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.74% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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