3-(3,4-Dihydroxyphenyl)prop-2-enoate
| Internal ID | d80d9a93-c9ab-42ef-9479-49aa10cb0d92 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acids |
| IUPAC Name | 4-(2-carboxyethenyl)-2-hydroxyphenolate |
| SMILES (Canonical) | C1=CC(=C(C=C1C=CC(=O)O)O)[O-] |
| SMILES (Isomeric) | C1=CC(=C(C=C1C=CC(=O)O)O)[O-] |
| InChI | InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1 |
| InChI Key | QAIPRVGONGVQAS-UHFFFAOYSA-M |
| Popularity | 0 references in papers |
| Molecular Formula | C9H7O4- |
| Molecular Weight | 179.15 g/mol |
| Exact Mass | 179.03443370 g/mol |
| Topological Polar Surface Area (TPSA) | 80.60 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 0.56 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9455 | 94.55% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7467 | 74.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9433 | 94.33% |
| OATP1B3 inhibitior | + | 0.9580 | 95.80% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8835 | 88.35% |
| P-glycoprotein inhibitior | - | 0.9904 | 99.04% |
| P-glycoprotein substrate | - | 0.9787 | 97.87% |
| CYP3A4 substrate | - | 0.7337 | 73.37% |
| CYP2C9 substrate | - | 0.6090 | 60.90% |
| CYP2D6 substrate | - | 0.8750 | 87.50% |
| CYP3A4 inhibition | - | 0.9126 | 91.26% |
| CYP2C9 inhibition | - | 0.8095 | 80.95% |
| CYP2C19 inhibition | - | 0.8379 | 83.79% |
| CYP2D6 inhibition | - | 0.9409 | 94.09% |
| CYP1A2 inhibition | - | 0.9025 | 90.25% |
| CYP2C8 inhibition | - | 0.7110 | 71.10% |
| CYP inhibitory promiscuity | - | 0.8744 | 87.44% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.7666 | 76.66% |
| Carcinogenicity (trinary) | Non-required | 0.6284 | 62.84% |
| Eye corrosion | - | 0.6213 | 62.13% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.8663 | 86.63% |
| Skin corrosion | - | 0.8648 | 86.48% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9044 | 90.44% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5851 | 58.51% |
| skin sensitisation | + | 0.7921 | 79.21% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7862 | 78.62% |
| Acute Oral Toxicity (c) | III | 0.4802 | 48.02% |
| Estrogen receptor binding | - | 0.7295 | 72.95% |
| Androgen receptor binding | + | 0.7738 | 77.38% |
| Thyroid receptor binding | - | 0.5706 | 57.06% |
| Glucocorticoid receptor binding | - | 0.7055 | 70.55% |
| Aromatase binding | - | 0.8453 | 84.53% |
| PPAR gamma | + | 0.5966 | 59.66% |
| Honey bee toxicity | - | 0.9518 | 95.18% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9765 | 97.65% |
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 | 96.33% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.13% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.87% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 92.63% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.96% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.92% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.40% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.35% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.07% | 94.45% |
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compound!
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