2-Hydroxy-3-(4-sulfooxyphenyl)prop-2-enoic acid
| Internal ID | 110090b3-67de-42c3-8904-32f65d7ea12d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylpyruvic acid derivatives |
| IUPAC Name | 2-hydroxy-3-(4-sulfooxyphenyl)prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H8O7S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15) |
| InChI Key | ZEXNWSXTQZRGHM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H8O7S |
| Molecular Weight | 260.22 g/mol |
| Exact Mass | 259.99907376 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.85 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7919 | 79.19% |
| Caco-2 | - | 0.5547 | 55.47% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6345 | 63.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9586 | 95.86% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8616 | 86.16% |
| P-glycoprotein inhibitior | - | 0.9834 | 98.34% |
| P-glycoprotein substrate | - | 0.9863 | 98.63% |
| CYP3A4 substrate | - | 0.6605 | 66.05% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8785 | 87.85% |
| CYP3A4 inhibition | - | 0.9844 | 98.44% |
| CYP2C9 inhibition | - | 0.7497 | 74.97% |
| CYP2C19 inhibition | - | 0.7818 | 78.18% |
| CYP2D6 inhibition | - | 0.9066 | 90.66% |
| CYP1A2 inhibition | - | 0.7233 | 72.33% |
| CYP2C8 inhibition | - | 0.8599 | 85.99% |
| CYP inhibitory promiscuity | - | 0.9518 | 95.18% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | + | 0.6354 | 63.54% |
| Carcinogenicity (trinary) | Non-required | 0.6110 | 61.10% |
| Eye corrosion | - | 0.5975 | 59.75% |
| Eye irritation | + | 0.9601 | 96.01% |
| Skin irritation | - | 0.6844 | 68.44% |
| Skin corrosion | - | 0.6423 | 64.23% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8211 | 82.11% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6024 | 60.24% |
| skin sensitisation | - | 0.7042 | 70.42% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5429 | 54.29% |
| Acute Oral Toxicity (c) | III | 0.7112 | 71.12% |
| Estrogen receptor binding | - | 0.6916 | 69.16% |
| Androgen receptor binding | + | 0.6192 | 61.92% |
| Thyroid receptor binding | - | 0.7866 | 78.66% |
| Glucocorticoid receptor binding | - | 0.5217 | 52.17% |
| Aromatase binding | - | 0.7480 | 74.80% |
| PPAR gamma | - | 0.6809 | 68.09% |
| Honey bee toxicity | - | 0.8753 | 87.53% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 | 95.47% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.77% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.69% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.59% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.45% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 73815924 |
| LOTUS | LTS0187920 |
| wikiData | Q105373824 |