Dimethyl 2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]butanedioate
| Internal ID | 951511b9-366f-45ce-8811-1765f2e27636 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | dimethyl 2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]butanedioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H20O9/c1-22-11-7-10(8-12(23-2)16(11)20)5-6-14(18)26-13(17(21)25-4)9-15(19)24-3/h5-8,13,20H,9H2,1-4H3 |
| InChI Key | NKISQZKBGVJCKA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H20O9 |
| Molecular Weight | 368.30 g/mol |
| Exact Mass | 368.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.07 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of Dimethyl 2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]butanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/dimethyl-2-3-4-hydroxy-35-dimethoxyphenylprop-2-enoyloxybutanedioate.jpg "2D Structure of Dimethyl 2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]butanedioate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9842 | 98.42% |
| Caco-2 | + | 0.6567 | 65.67% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7893 | 78.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8677 | 86.77% |
| OATP1B3 inhibitior | + | 0.9005 | 90.05% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6462 | 64.62% |
| P-glycoprotein inhibitior | - | 0.5155 | 51.55% |
| P-glycoprotein substrate | - | 0.6134 | 61.34% |
| CYP3A4 substrate | + | 0.5209 | 52.09% |
| CYP2C9 substrate | + | 0.6019 | 60.19% |
| CYP2D6 substrate | - | 0.8209 | 82.09% |
| CYP3A4 inhibition | - | 0.8282 | 82.82% |
| CYP2C9 inhibition | - | 0.9517 | 95.17% |
| CYP2C19 inhibition | - | 0.8164 | 81.64% |
| CYP2D6 inhibition | - | 0.8544 | 85.44% |
| CYP1A2 inhibition | - | 0.8801 | 88.01% |
| CYP2C8 inhibition | + | 0.5647 | 56.47% |
| CYP inhibitory promiscuity | - | 0.9067 | 90.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7540 | 75.40% |
| Carcinogenicity (trinary) | Non-required | 0.7159 | 71.59% |
| Eye corrosion | - | 0.9568 | 95.68% |
| Eye irritation | - | 0.8488 | 84.88% |
| Skin irritation | - | 0.7579 | 75.79% |
| Skin corrosion | - | 0.9756 | 97.56% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6776 | 67.76% |
| Micronuclear | - | 0.6108 | 61.08% |
| Hepatotoxicity | - | 0.7258 | 72.58% |
| skin sensitisation | - | 0.7510 | 75.10% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7325 | 73.25% |
| Acute Oral Toxicity (c) | III | 0.5364 | 53.64% |
| Estrogen receptor binding | + | 0.8602 | 86.02% |
| Androgen receptor binding | + | 0.7052 | 70.52% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7424 | 74.24% |
| Aromatase binding | - | 0.6646 | 66.46% |
| PPAR gamma | - | 0.6138 | 61.38% |
| Honey bee toxicity | - | 0.8165 | 81.65% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9724 | 97.24% |
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 | 98.16% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.76% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.05% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.86% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.14% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.40% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.77% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.56% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.30% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.84% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.56% | 89.62% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.49% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.30% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.55% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145994462 |
| LOTUS | LTS0114285 |
| wikiData | Q105180611 |