(2R,3R,4S,5R)-2-[(2R,3R)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol
| Internal ID | 3bb6e789-3f69-4f42-8e5a-3344aaab384d |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | (2R,3R,4S,5R)-2-[(2R,3R)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)CC(CO)C(CC2=CC(=C(C(=C2)OC)O)OC)COC3C(C(C(CO3)O)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C[C@@H](CO)[C@@H](CC2=CC(=C(C(=C2)OC)O)OC)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O |
| InChI | InChI=1S/C27H38O12/c1-34-19-7-14(8-20(35-2)24(19)31)5-16(11-28)17(12-38-27-26(33)23(30)18(29)13-39-27)6-15-9-21(36-3)25(32)22(10-15)37-4/h7-10,16-18,23,26-33H,5-6,11-13H2,1-4H3/t16-,17-,18+,23-,26+,27+/m0/s1 |
| InChI Key | UTPBCUCEDIRSFI-MJDPKNRPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O12 |
| Molecular Weight | 554.60 g/mol |
| Exact Mass | 554.23632664 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 0.90 |
| 126882-53-9 |
| FS-10280 |
![2D Structure of (2R,3R,4S,5R)-2-[(2R,3R)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/0c1fa620-83ec-11ee-a990-a54e7f51d26d.jpg "2D Structure of (2R,3R,4S,5R)-2-[(2R,3R)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol")
| 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 | 98.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.75% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.11% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.42% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.35% | 95.89% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.62% | 95.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.56% | 89.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.74% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.49% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.08% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.06% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.98% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.34% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.84% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.56% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.45% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.43% | 97.14% |
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.
| Betula schmidtii |
| Machilus thunbergii |
| Prunus padus |
| PubChem | 14521030 |
| LOTUS | LTS0275090 |
| wikiData | Q104396390 |