Dimethoxycinnamic acid
| Internal ID | 8b046689-dcbb-491a-90b6-9a4cfabfcb54 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylpyruvic acid derivatives |
| IUPAC Name | 2,3-dimethoxy-3-phenylprop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12O4/c1-14-9(10(15-2)11(12)13)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,12,13) |
| InChI Key | DEUFHLFQPMURDV-UHFFFAOYSA-N |
| Popularity | 43 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) | 1.73 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| SCHEMBL457034 |
| CHEBI:176369 |
| DEUFHLFQPMURDV-UHFFFAOYSA-N |
| 2,3-dimethoxy-3-phenylprop-2-enoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9771 | 97.71% |
| Caco-2 | + | 0.7011 | 70.11% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7938 | 79.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9563 | 95.63% |
| OATP1B3 inhibitior | + | 0.9622 | 96.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8070 | 80.70% |
| P-glycoprotein inhibitior | - | 0.9668 | 96.68% |
| P-glycoprotein substrate | - | 0.9557 | 95.57% |
| CYP3A4 substrate | - | 0.6843 | 68.43% |
| CYP2C9 substrate | - | 0.5992 | 59.92% |
| CYP2D6 substrate | - | 0.8904 | 89.04% |
| CYP3A4 inhibition | - | 0.9177 | 91.77% |
| CYP2C9 inhibition | - | 0.9347 | 93.47% |
| CYP2C19 inhibition | - | 0.8933 | 89.33% |
| CYP2D6 inhibition | - | 0.9537 | 95.37% |
| CYP1A2 inhibition | - | 0.8624 | 86.24% |
| CYP2C8 inhibition | - | 0.6376 | 63.76% |
| CYP inhibitory promiscuity | - | 0.7997 | 79.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5923 | 59.23% |
| Carcinogenicity (trinary) | Non-required | 0.7065 | 70.65% |
| Eye corrosion | - | 0.8458 | 84.58% |
| Eye irritation | + | 0.9671 | 96.71% |
| Skin irritation | - | 0.6153 | 61.53% |
| Skin corrosion | - | 0.9939 | 99.39% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7099 | 70.99% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | + | 0.5851 | 58.51% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | IV | 0.4454 | 44.54% |
| Estrogen receptor binding | - | 0.7916 | 79.16% |
| Androgen receptor binding | - | 0.7633 | 76.33% |
| Thyroid receptor binding | - | 0.7481 | 74.81% |
| Glucocorticoid receptor binding | - | 0.8225 | 82.25% |
| Aromatase binding | - | 0.6844 | 68.44% |
| PPAR gamma | - | 0.6819 | 68.19% |
| Honey bee toxicity | - | 0.9798 | 97.98% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8927 | 89.27% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.41% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.09% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.62% | 90.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.21% | 87.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.23% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.93% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.87% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.82% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.34% | 86.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.44% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53756415 |
| LOTUS | LTS0171322 |
| wikiData | Q104375683 |