(2S,3R,4S,5S,6R)-2-[4-[(3S,3aS,4R,6S,6aR)-3-(3,4-dihydroxy-5-methoxyphenyl)-4-hydroxy-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 4a608702-e6b7-434f-b9ac-ed5cdc22bef0 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[4-[(3S,3aS,4R,6S,6aR)-3-(3,4-dihydroxy-5-methoxyphenyl)-4-hydroxy-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)O)C2C3C(CO2)C(OC3O)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)O)[C@@H]2[C@@H]3[C@H](CO2)[C@H](O[C@H]3O)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC |
| InChI | InChI=1S/C26H32O13/c1-34-15-6-10(3-4-14(15)37-26-22(32)21(31)20(30)17(8-27)38-26)23-12-9-36-24(18(12)25(33)39-23)11-5-13(28)19(29)16(7-11)35-2/h3-7,12,17-18,20-33H,8-9H2,1-2H3/t12-,17+,18-,20+,21-,22+,23+,24+,25+,26+/m0/s1 |
| InChI Key | ABDOULSAGVNIDA-CZFWVKPWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O13 |
| Molecular Weight | 552.50 g/mol |
| Exact Mass | 552.18429107 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[4-[(3S,3aS,4R,6S,6aR)-3-(3,4-dihydroxy-5-methoxyphenyl)-4-hydroxy-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/4b94d120-8727-11ee-876f-a14179ef754a.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[4-[(3S,3aS,4R,6S,6aR)-3-(3,4-dihydroxy-5-methoxyphenyl)-4-hydroxy-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-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 | 99.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.87% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.61% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.37% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.60% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.20% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.66% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.09% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.05% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.92% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.85% | 91.49% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 87.74% | 85.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.06% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.44% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.81% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.74% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.88% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.33% | 94.73% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.45% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.00% | 95.89% |
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.
| Ligularia virgaurea |
| PubChem | 163019040 |
| LOTUS | LTS0262261 |
| wikiData | Q104908540 |