(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol
| Internal ID | a7c4312c-cdaa-4456-b8ed-23c561c92d79 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(COC2C3=CC(=C(C=C3)O)OC)CC4=CC(=C(C=C4)O)OC)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H](CO[C@H]2C3=CC(=C(C=C3)O)OC)CC4=CC(=C(C=C4)O)OC)O)O)O |
| InChI | InChI=1S/C26H34O10/c1-13-22(29)23(30)24(31)26(36-13)35-12-17-16(8-14-4-6-18(27)20(9-14)32-2)11-34-25(17)15-5-7-19(28)21(10-15)33-3/h4-7,9-10,13,16-17,22-31H,8,11-12H2,1-3H3/t13-,16+,17+,22-,23+,24+,25-,26+/m0/s1 |
| InChI Key | RLJNIUWDLJTFJV-DZUWHBGLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H34O10 |
| Molecular Weight | 506.50 g/mol |
| Exact Mass | 506.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/6dc3c850-8845-11ee-ab33-677e221b89ae.jpg "2D Structure of (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-methyloxane-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 | 99.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.93% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.07% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.74% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.61% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.80% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.60% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.13% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.08% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.86% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.63% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.23% | 95.89% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 85.88% | 85.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.04% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.31% | 90.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.43% | 97.36% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 83.30% | 97.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.85% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.42% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.01% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.06% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.40% | 94.45% |
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.
| Chaenomeles sinensis |
| PubChem | 122179012 |
| LOTUS | LTS0186921 |
| wikiData | Q105240175 |