[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
| Internal ID | f653a28f-e10c-4565-a49b-67ffa4e9deb5 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H40O16/c1-41-19-6-3-15(11-17(19)33)5-8-23(35)44-14-22-25(37)29(47-31-27(39)26(38)24(36)21(13-32)45-31)28(40)30(46-22)43-10-9-16-4-7-20(42-2)18(34)12-16/h3-8,11-12,21-22,24-34,36-40H,9-10,13-14H2,1-2H3/b8-5+/t21-,22-,24-,25-,26+,27+,28+,29+,30-,31+/m1/s1 |
| InChI Key | PPDZZRKVJAZQSX-MLPIDBQISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H40O16 |
| Molecular Weight | 668.60 g/mol |
| Exact Mass | 668.23163518 g/mol |
| Topological Polar Surface Area (TPSA) | 244.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -1.44 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/5b080da0-85ae-11ee-909f-1d4cb753d535.jpg "2D Structure of [(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7661 | 76.61% |
| Caco-2 | - | 0.8903 | 89.03% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7177 | 71.77% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8623 | 86.23% |
| OATP1B3 inhibitior | + | 0.9655 | 96.55% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6275 | 62.75% |
| P-glycoprotein inhibitior | - | 0.4413 | 44.13% |
| P-glycoprotein substrate | - | 0.5979 | 59.79% |
| CYP3A4 substrate | + | 0.6570 | 65.70% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8518 | 85.18% |
| CYP3A4 inhibition | - | 0.9071 | 90.71% |
| CYP2C9 inhibition | - | 0.8083 | 80.83% |
| CYP2C19 inhibition | - | 0.8701 | 87.01% |
| CYP2D6 inhibition | - | 0.9047 | 90.47% |
| CYP1A2 inhibition | - | 0.8897 | 88.97% |
| CYP2C8 inhibition | + | 0.7873 | 78.73% |
| CYP inhibitory promiscuity | - | 0.7483 | 74.83% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7131 | 71.31% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9252 | 92.52% |
| Skin irritation | - | 0.8429 | 84.29% |
| Skin corrosion | - | 0.9558 | 95.58% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7296 | 72.96% |
| Micronuclear | - | 0.6467 | 64.67% |
| Hepatotoxicity | - | 0.8841 | 88.41% |
| skin sensitisation | - | 0.8643 | 86.43% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.9020 | 90.20% |
| Acute Oral Toxicity (c) | III | 0.7867 | 78.67% |
| Estrogen receptor binding | + | 0.8285 | 82.85% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5488 | 54.88% |
| Glucocorticoid receptor binding | + | 0.6398 | 63.98% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6595 | 65.95% |
| Honey bee toxicity | - | 0.7296 | 72.96% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7104 | 71.04% |
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 | 98.42% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.36% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.70% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.09% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.89% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 94.64% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.75% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.06% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.89% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.48% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.71% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.08% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.27% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.78% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.52% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.14% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.47% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162939017 |
| LOTUS | LTS0111958 |
| wikiData | Q105212836 |