[(2S,3R,4S,5R,6R)-2-[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
| Internal ID | acc26717-53e1-425b-8dab-fcec1a8049a9 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | [(2S,3R,4S,5R,6R)-2-[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H36O12/c1-15(31)39-27-25(32)24(13-30)41-29(26(27)33)40-21-8-6-17(12-23(21)37-4)10-19-18(14-38-28(19)34)9-16-5-7-20(35-2)22(11-16)36-3/h5-8,11-12,18-19,24-27,29-30,32-33H,9-10,13-14H2,1-4H3/t18-,19+,24+,25+,26+,27-,29+/m0/s1 |
| InChI Key | SOCUBULJWVPAAA-MGDATRILSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H36O12 |
| Molecular Weight | 576.60 g/mol |
| Exact Mass | 576.22067658 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R,6R)-2-[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/39e43400-8642-11ee-8bf7-1bb575652185.jpg "2D Structure of [(2S,3R,4S,5R,6R)-2-[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.91% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.48% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.60% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.59% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.95% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.48% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.70% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.52% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.44% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.08% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.03% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.98% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.33% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.30% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.21% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.98% | 95.56% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.65% | 92.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.44% | 94.73% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.44% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.57% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.85% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.55% | 92.50% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.34% | 97.50% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163189977 |
| LOTUS | LTS0222043 |
| wikiData | Q105256852 |