2-[3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-methoxy-4-oxobutanoic acid
| Internal ID | bc03ac91-0163-4e46-9169-c415b3b3abbe |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-methoxy-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-13(17)23-12(15(19)20)8-14(18)22-2/h3-7,12,16H,8H2,1-2H3,(H,19,20) |
| InChI Key | CTGMCYNSUYQXFH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H16O8 |
| Molecular Weight | 324.28 g/mol |
| Exact Mass | 324.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.97 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-[3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-methoxy-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-3-4-hydroxy-3-methoxyphenylprop-2-enoyloxy-4-methoxy-4-oxobutanoic-acid.jpg "2D Structure of 2-[3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-methoxy-4-oxobutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9785 | 97.85% |
| Caco-2 | - | 0.5728 | 57.28% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7710 | 77.10% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9148 | 91.48% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5226 | 52.26% |
| P-glycoprotein inhibitior | - | 0.8389 | 83.89% |
| P-glycoprotein substrate | - | 0.8275 | 82.75% |
| CYP3A4 substrate | - | 0.5262 | 52.62% |
| CYP2C9 substrate | + | 0.6006 | 60.06% |
| CYP2D6 substrate | - | 0.8448 | 84.48% |
| CYP3A4 inhibition | - | 0.8933 | 89.33% |
| CYP2C9 inhibition | - | 0.8591 | 85.91% |
| CYP2C19 inhibition | - | 0.7825 | 78.25% |
| CYP2D6 inhibition | - | 0.7802 | 78.02% |
| CYP1A2 inhibition | - | 0.7516 | 75.16% |
| CYP2C8 inhibition | + | 0.6390 | 63.90% |
| CYP inhibitory promiscuity | - | 0.9235 | 92.35% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7961 | 79.61% |
| Carcinogenicity (trinary) | Non-required | 0.7514 | 75.14% |
| Eye corrosion | - | 0.9373 | 93.73% |
| Eye irritation | - | 0.8105 | 81.05% |
| Skin irritation | - | 0.6600 | 66.00% |
| Skin corrosion | - | 0.9341 | 93.41% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5575 | 55.75% |
| Micronuclear | + | 0.5118 | 51.18% |
| Hepatotoxicity | - | 0.6948 | 69.48% |
| skin sensitisation | - | 0.7177 | 71.77% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7707 | 77.07% |
| Acute Oral Toxicity (c) | III | 0.5172 | 51.72% |
| Estrogen receptor binding | + | 0.7173 | 71.73% |
| Androgen receptor binding | + | 0.7621 | 76.21% |
| Thyroid receptor binding | - | 0.6915 | 69.15% |
| Glucocorticoid receptor binding | + | 0.6506 | 65.06% |
| Aromatase binding | - | 0.7374 | 73.74% |
| PPAR gamma | - | 0.7354 | 73.54% |
| Honey bee toxicity | - | 0.8727 | 87.27% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9752 | 97.52% |
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 | 99.07% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.95% | 96.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.78% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.58% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.32% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.56% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.37% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.43% | 90.20% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.01% | 89.62% |
| CHEMBL3194 | P02766 | Transthyretin | 87.10% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.96% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.53% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.12% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.04% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.27% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.73% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.10% | 90.00% |
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 | 163042591 |
| LOTUS | LTS0071565 |
| wikiData | Q104969777 |