4-Phenyl-3-Butenoic Acid
| Internal ID | 555e4bbc-9b7f-47cb-b236-3164eed2e2b8 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | 4-phenylbut-3-enoic acid |
| SMILES (Canonical) | C1=CC=C(C=C1)C=CCC(=O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)C=CCC(=O)O |
| InChI | InChI=1S/C10H10O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H,11,12) |
| InChI Key | PSCXFXNEYIHJST-UHFFFAOYSA-N |
| Popularity | 28 references in papers |
| Molecular Formula | C10H10O2 |
| Molecular Weight | 162.18 g/mol |
| Exact Mass | 162.068079557 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 2243-53-0 |
| (E)-4-Phenyl-3-butenoic acid |
| carboxymethylstyrene |
| EINECS 218-814-1 |
| ss-Benzylidenpropionsaure |
| DTXSID70871865 |
| PSCXFXNEYIHJST-UHFFFAOYSA-N |
| PD130509 |
| SY083558 |
| FT-0695338 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.9431 | 94.31% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Plasma membrane | 0.5546 | 55.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8997 | 89.97% |
| OATP1B3 inhibitior | + | 0.9502 | 95.02% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9083 | 90.83% |
| P-glycoprotein inhibitior | - | 0.9904 | 99.04% |
| P-glycoprotein substrate | - | 0.9949 | 99.49% |
| CYP3A4 substrate | - | 0.7872 | 78.72% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8315 | 83.15% |
| CYP3A4 inhibition | - | 0.9650 | 96.50% |
| CYP2C9 inhibition | - | 0.9846 | 98.46% |
| CYP2C19 inhibition | - | 0.9748 | 97.48% |
| CYP2D6 inhibition | - | 0.9484 | 94.84% |
| CYP1A2 inhibition | - | 0.8828 | 88.28% |
| CYP2C8 inhibition | - | 0.9018 | 90.18% |
| CYP inhibitory promiscuity | - | 0.9607 | 96.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5223 | 52.23% |
| Carcinogenicity (trinary) | Non-required | 0.7672 | 76.72% |
| Eye corrosion | + | 0.6047 | 60.47% |
| Eye irritation | + | 0.9850 | 98.50% |
| Skin irritation | + | 0.9666 | 96.66% |
| Skin corrosion | + | 0.8342 | 83.42% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8912 | 89.12% |
| Micronuclear | - | 0.8338 | 83.38% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.9512 | 95.12% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7269 | 72.69% |
| Acute Oral Toxicity (c) | III | 0.8905 | 89.05% |
| Estrogen receptor binding | - | 0.8789 | 87.89% |
| Androgen receptor binding | - | 0.6695 | 66.95% |
| Thyroid receptor binding | - | 0.8885 | 88.85% |
| Glucocorticoid receptor binding | - | 0.6325 | 63.25% |
| Aromatase binding | + | 0.5331 | 53.31% |
| PPAR gamma | - | 0.5525 | 55.25% |
| Honey bee toxicity | - | 0.9805 | 98.05% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.7947 | 79.47% |
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 | 91.88% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.21% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.65% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.64% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.46% | 91.71% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.93% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.15% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.37% | 90.17% |
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 | 92923 |
| LOTUS | LTS0201105 |
| wikiData | Q105214126 |