[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate
| Internal ID | 17844bbe-8464-40a3-942d-d7abbcea2859 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H16O4/c1-20-16-12-13(9-10-15(16)18)6-5-11-21-17(19)14-7-3-2-4-8-14/h2-10,12,18H,11H2,1H3/b6-5- |
| InChI Key | LAAPRQODJPXAHC-WAYWQWQTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H16O4 |
| Molecular Weight | 284.31 g/mol |
| Exact Mass | 284.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.27 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/07/z-3-4-hydroxy-3-methoxyphenylprop-2-enyl-benzoate.jpg "2D Structure of [(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.6209 | 62.09% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.9075 | 90.75% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8928 | 89.28% |
| OATP1B3 inhibitior | + | 0.9677 | 96.77% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8560 | 85.60% |
| P-glycoprotein inhibitior | - | 0.8144 | 81.44% |
| P-glycoprotein substrate | - | 0.9519 | 95.19% |
| CYP3A4 substrate | - | 0.5555 | 55.55% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.7925 | 79.25% |
| CYP3A4 inhibition | - | 0.7629 | 76.29% |
| CYP2C9 inhibition | + | 0.6576 | 65.76% |
| CYP2C19 inhibition | - | 0.5785 | 57.85% |
| CYP2D6 inhibition | - | 0.9179 | 91.79% |
| CYP1A2 inhibition | - | 0.5273 | 52.73% |
| CYP2C8 inhibition | + | 0.7904 | 79.04% |
| CYP inhibitory promiscuity | + | 0.6244 | 62.44% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7487 | 74.87% |
| Carcinogenicity (trinary) | Non-required | 0.6862 | 68.62% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | + | 0.8283 | 82.83% |
| Skin irritation | - | 0.7012 | 70.12% |
| Skin corrosion | - | 0.9832 | 98.32% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5874 | 58.74% |
| Micronuclear | + | 0.5673 | 56.73% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8467 | 84.67% |
| Respiratory toxicity | - | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7500 | 75.00% |
| Acute Oral Toxicity (c) | III | 0.7202 | 72.02% |
| Estrogen receptor binding | + | 0.9286 | 92.86% |
| Androgen receptor binding | + | 0.7590 | 75.90% |
| Thyroid receptor binding | - | 0.5091 | 50.91% |
| Glucocorticoid receptor binding | + | 0.7277 | 72.77% |
| Aromatase binding | + | 0.8266 | 82.66% |
| PPAR gamma | + | 0.5730 | 57.30% |
| Honey bee toxicity | - | 0.9371 | 93.71% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| Fish aquatic toxicity | + | 0.9884 | 98.84% |
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 | 97.75% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.45% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.89% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.18% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.75% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.21% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.95% | 98.75% |
| CHEMBL3194 | P02766 | Transthyretin | 89.04% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.22% | 95.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.88% | 90.20% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.73% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.70% | 90.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.80% | 91.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.51% | 98.95% |
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