[(2R,3S,4S,5R,6S)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | 1ebf7ff1-fd9a-4dec-b171-b4e38a42407b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6S)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28O11/c1-13(26)15-6-8-17(19(11-15)33-3)35-25-24(31)23(30)22(29)20(36-25)12-34-21(28)9-5-14-4-7-16(27)18(10-14)32-2/h4-11,20,22-25,27,29-31H,12H2,1-3H3/b9-5+/t20-,22-,23+,24-,25-/m1/s1 |
| InChI Key | MHPWKMWQIOIJHD-WDOAYHAPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H28O11 |
| Molecular Weight | 504.50 g/mol |
| Exact Mass | 504.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.05 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/fa683770-854a-11ee-a1f8-c36ef33e9fe8.jpg "2D Structure of [(2R,3S,4S,5R,6S)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6615 | 66.15% |
| Caco-2 | - | 0.8349 | 83.49% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6140 | 61.40% |
| OATP2B1 inhibitior | - | 0.7133 | 71.33% |
| OATP1B1 inhibitior | + | 0.8856 | 88.56% |
| OATP1B3 inhibitior | + | 0.9041 | 90.41% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7668 | 76.68% |
| P-glycoprotein inhibitior | + | 0.6424 | 64.24% |
| P-glycoprotein substrate | - | 0.7120 | 71.20% |
| CYP3A4 substrate | + | 0.6047 | 60.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8712 | 87.12% |
| CYP3A4 inhibition | - | 0.7441 | 74.41% |
| CYP2C9 inhibition | - | 0.8036 | 80.36% |
| CYP2C19 inhibition | - | 0.8481 | 84.81% |
| CYP2D6 inhibition | - | 0.8625 | 86.25% |
| CYP1A2 inhibition | - | 0.8028 | 80.28% |
| CYP2C8 inhibition | + | 0.8334 | 83.34% |
| CYP inhibitory promiscuity | - | 0.7563 | 75.63% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7230 | 72.30% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9261 | 92.61% |
| Skin irritation | - | 0.8654 | 86.54% |
| Skin corrosion | - | 0.9567 | 95.67% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6445 | 64.45% |
| Micronuclear | + | 0.6466 | 64.66% |
| Hepatotoxicity | - | 0.8125 | 81.25% |
| skin sensitisation | - | 0.8886 | 88.86% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.9143 | 91.43% |
| Acute Oral Toxicity (c) | III | 0.7074 | 70.74% |
| Estrogen receptor binding | + | 0.6878 | 68.78% |
| Androgen receptor binding | + | 0.5209 | 52.09% |
| Thyroid receptor binding | - | 0.5078 | 50.78% |
| Glucocorticoid receptor binding | + | 0.7307 | 73.07% |
| Aromatase binding | - | 0.5586 | 55.86% |
| PPAR gamma | + | 0.5972 | 59.72% |
| Honey bee toxicity | - | 0.8527 | 85.27% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6466 | 64.66% |
| Fish aquatic toxicity | + | 0.9461 | 94.61% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.59% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.30% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.20% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.47% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.60% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.97% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.95% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 94.18% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.55% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.84% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.45% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.30% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.27% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.12% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.93% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.11% | 95.50% |
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 | 73347939 |
| LOTUS | LTS0018107 |
| wikiData | Q105163949 |