(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 352ae0c9-21f4-4172-9e67-834541f03972 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)CC2COC(C2COC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C(=C4)OC)O)OC |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C[C@@H]2CO[C@H]([C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C(=C4)OC)O)OC |
| InChI | InChI=1S/C28H38O13/c1-35-17-6-13(7-18(36-2)22(17)30)5-15-11-39-27(14-8-19(37-3)23(31)20(9-14)38-4)16(15)12-40-28-26(34)25(33)24(32)21(10-29)41-28/h6-9,15-16,21,24-34H,5,10-12H2,1-4H3/t15-,16-,21-,24-,25+,26-,27+,28-/m1/s1 |
| InChI Key | HIFLTWHGASFARX-HRWIREQNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O13 |
| Molecular Weight | 582.60 g/mol |
| Exact Mass | 582.23124126 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/b5fe3410-8469-11ee-ab80-89d943037c63.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.82% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.36% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.91% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.15% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.87% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.40% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.54% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.05% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.04% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.47% | 94.45% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.95% | 85.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.12% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.85% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.68% | 92.94% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.43% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.01% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.66% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.55% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.95% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.87% | 86.92% |
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.
| Strobilanthes cusia |
| PubChem | 101273460 |
| LOTUS | LTS0232771 |
| wikiData | Q105028821 |