2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyacetic acid
| Internal ID | f63a79b0-82b3-4f0a-bbd9-4f8ba0fca992 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters |
| IUPAC Name | 2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyacetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H10O5/c12-9-4-1-8(2-5-9)3-6-11(15)16-7-10(13)14/h1-6,12H,7H2,(H,13,14)/b6-3+ |
| InChI Key | RMPWEBYRPJQKNT-ZZXKWVIFSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H10O5 |
| Molecular Weight | 222.19 g/mol |
| Exact Mass | 222.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.03 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyacetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-e-3-4-hydroxyphenylprop-2-enoyloxyacetic-acid.jpg "2D Structure of 2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyacetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9744 | 97.44% |
| Caco-2 | + | 0.6392 | 63.92% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8758 | 87.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8986 | 89.86% |
| OATP1B3 inhibitior | + | 0.9319 | 93.19% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8230 | 82.30% |
| P-glycoprotein inhibitior | - | 0.9857 | 98.57% |
| P-glycoprotein substrate | - | 0.9739 | 97.39% |
| CYP3A4 substrate | - | 0.6551 | 65.51% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.8756 | 87.56% |
| CYP3A4 inhibition | - | 0.9422 | 94.22% |
| CYP2C9 inhibition | - | 0.9244 | 92.44% |
| CYP2C19 inhibition | - | 0.9381 | 93.81% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | - | 0.9338 | 93.38% |
| CYP2C8 inhibition | + | 0.5226 | 52.26% |
| CYP inhibitory promiscuity | - | 0.9372 | 93.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7476 | 74.76% |
| Carcinogenicity (trinary) | Non-required | 0.6886 | 68.86% |
| Eye corrosion | - | 0.9604 | 96.04% |
| Eye irritation | + | 0.9574 | 95.74% |
| Skin irritation | - | 0.6126 | 61.26% |
| Skin corrosion | - | 0.9244 | 92.44% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7859 | 78.59% |
| Micronuclear | + | 0.5507 | 55.07% |
| Hepatotoxicity | - | 0.6466 | 64.66% |
| skin sensitisation | + | 0.6282 | 62.82% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6272 | 62.72% |
| Acute Oral Toxicity (c) | III | 0.7705 | 77.05% |
| Estrogen receptor binding | - | 0.6229 | 62.29% |
| Androgen receptor binding | + | 0.6955 | 69.55% |
| Thyroid receptor binding | - | 0.8198 | 81.98% |
| Glucocorticoid receptor binding | - | 0.7535 | 75.35% |
| Aromatase binding | - | 0.5712 | 57.12% |
| PPAR gamma | - | 0.5489 | 54.89% |
| Honey bee toxicity | - | 0.9504 | 95.04% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7655 | 76.55% |
| Fish aquatic toxicity | + | 0.8862 | 88.62% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.59% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.02% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 91.14% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.90% | 99.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.25% | 91.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.52% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.87% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.10% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.08% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.18% | 94.62% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.17% | 98.35% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101219702 |
| LOTUS | LTS0244054 |
| wikiData | Q105240986 |