(2R,3R,4S,5S,6R)-2-[[(1R,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 9a19a2ef-0aaf-4d85-888b-80bd6b40f980 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(1R,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=C(C=C2C(C(C(CC2=C1)CO)COC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC)O |
| SMILES (Isomeric) | COC1=C(C=C2[C@H]([C@H]([C@@H](CC2=C1)CO)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC)O |
| InChI | InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3/t14-,16-,21+,22+,23+,24-,25+,26+/m0/s1 |
| InChI Key | AHYOMNWKYGMYMB-JZFJJGAWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O11 |
| Molecular Weight | 522.50 g/mol |
| Exact Mass | 522.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(1R,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/5ff24f60-827f-11ee-bb3f-93e84ac1c632.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(1R,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-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 | 99.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.96% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.43% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.24% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.91% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.56% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.20% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.42% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.93% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.72% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.69% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.67% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.64% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.04% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.93% | 95.89% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 82.07% | 88.48% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.11% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.86% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.49% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.35% | 96.00% |
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.
| Pedicularis densispica |
| Pelargonium reniforme |
| PubChem | 53483794 |
| LOTUS | LTS0157992 |
| wikiData | Q104912565 |