(2S,3R,4S,5S,6R)-2-[4-[(2S)-3-hydroxy-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 297ce772-4609-4b87-b302-4596518a53c0 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[4-[(2S)-3-hydroxy-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC(CC2=CC(=C(C(=C2)OC)OC3C(C(C(C(O3)CO)O)O)O)OC)CO)OC)CCCO |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O[C@@H](CC2=CC(=C(C(=C2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)CO)OC)CCCO |
| InChI | InChI=1S/C28H40O13/c1-35-18-9-15(6-5-7-29)10-19(36-2)26(18)39-17(13-30)8-16-11-20(37-3)27(21(12-16)38-4)41-28-25(34)24(33)23(32)22(14-31)40-28/h9-12,17,22-25,28-34H,5-8,13-14H2,1-4H3/t17-,22+,23+,24-,25+,28-/m0/s1 |
| InChI Key | LWIXTSJQGHLOPA-HVRIZEOCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O13 |
| Molecular Weight | 584.60 g/mol |
| Exact Mass | 584.24689133 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[4-[(2S)-3-hydroxy-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/1f17d230-8532-11ee-8073-eb2266772e80.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[4-[(2S)-3-hydroxy-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)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 | 99.01% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.07% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.70% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.82% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.37% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.95% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.74% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.56% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.92% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.63% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.21% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.85% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.80% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.53% | 95.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.52% | 92.62% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 82.30% | 97.88% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.41% | 96.61% |
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.
| Garcinia brasiliensis |
| Selaginella moellendorffii |
| PubChem | 163031610 |
| LOTUS | LTS0148795 |
| wikiData | Q105156888 |