Sinapic acid 4-O-sulfate
| Internal ID | e3031364-e58c-4bb5-b422-0e6ace37049f |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | (E)-3-(3,5-dimethoxy-4-sulfooxyphenyl)prop-2-enoic acid |
| SMILES (Canonical) | COC1=CC(=CC(=C1OS(=O)(=O)O)OC)C=CC(=O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OS(=O)(=O)O)OC)/C=C/C(=O)O |
| InChI | InChI=1S/C11H12O8S/c1-17-8-5-7(3-4-10(12)13)6-9(18-2)11(8)19-20(14,15)16/h3-6H,1-2H3,(H,12,13)(H,14,15,16)/b4-3+ |
| InChI Key | KJWQVTFGBFEXMV-ONEGZZNKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H12O8S |
| Molecular Weight | 304.27 g/mol |
| Exact Mass | 304.02528851 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.98 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| Sinapic acid sulfate |
| CHEBI:229825 |
| (E)-3-(3,5-dimethoxy-4-sulooxyphenyl)prop-2-enoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8771 | 87.71% |
| Caco-2 | - | 0.5868 | 58.68% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6702 | 67.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9412 | 94.12% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7050 | 70.50% |
| P-glycoprotein inhibitior | - | 0.9031 | 90.31% |
| P-glycoprotein substrate | - | 0.9546 | 95.46% |
| CYP3A4 substrate | - | 0.6174 | 61.74% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8565 | 85.65% |
| CYP3A4 inhibition | - | 0.9788 | 97.88% |
| CYP2C9 inhibition | - | 0.7796 | 77.96% |
| CYP2C19 inhibition | - | 0.7856 | 78.56% |
| CYP2D6 inhibition | - | 0.9197 | 91.97% |
| CYP1A2 inhibition | - | 0.6201 | 62.01% |
| CYP2C8 inhibition | + | 0.4732 | 47.32% |
| CYP inhibitory promiscuity | - | 0.9402 | 94.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6870 | 68.70% |
| Carcinogenicity (trinary) | Non-required | 0.6695 | 66.95% |
| Eye corrosion | - | 0.8154 | 81.54% |
| Eye irritation | + | 0.8524 | 85.24% |
| Skin irritation | - | 0.7620 | 76.20% |
| Skin corrosion | - | 0.7200 | 72.00% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7896 | 78.96% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7802 | 78.02% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7103 | 71.03% |
| Acute Oral Toxicity (c) | III | 0.6456 | 64.56% |
| Estrogen receptor binding | + | 0.7105 | 71.05% |
| Androgen receptor binding | + | 0.6191 | 61.91% |
| Thyroid receptor binding | - | 0.6589 | 65.89% |
| Glucocorticoid receptor binding | - | 0.5904 | 59.04% |
| Aromatase binding | - | 0.7023 | 70.23% |
| PPAR gamma | - | 0.7843 | 78.43% |
| Honey bee toxicity | - | 0.9106 | 91.06% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5955 | 59.55% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.11% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.03% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.39% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.12% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.91% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.04% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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