2-[4-[1,3-Dihydroxy-2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]propyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 470fedf0-ab5d-4d87-9b43-cb56eb257a0b |
Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
IUPAC Name | 2-[4-[1,3-dihydroxy-2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]propyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC(CO)C(C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC)O)OC |
SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC(CO)C(C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC)O)OC |
InChI | InChI=1S/C39H50O18/c1-47-22-9-18(10-23(48-2)31(22)43)35-20-15-54-36(21(20)16-53-35)19-11-26(51-5)37(27(12-19)52-6)55-28(13-40)30(42)17-7-24(49-3)38(25(8-17)50-4)57-39-34(46)33(45)32(44)29(14-41)56-39/h7-12,20-21,28-30,32-36,39-46H,13-16H2,1-6H3 |
InChI Key | SLBIIHHTICFZHS-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C39H50O18 |
Molecular Weight | 806.80 g/mol |
Exact Mass | 806.29971474 g/mol |
Topological Polar Surface Area (TPSA) | 243.00 Ų |
XlogP | 0.60 |
There are no found synonyms. |
![2D Structure of 2-[4-[1,3-Dihydroxy-2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]propyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2D Structure of 2-[4-[1,3-Dihydroxy-2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]propyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/56a7fca0-87c6-11ee-8e1a-d152129af68f.jpg)
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 | 98.99% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.91% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.42% | 85.14% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.16% | 96.61% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.07% | 89.62% |
CHEMBL2581 | P07339 | Cathepsin D | 91.85% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.12% | 99.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.39% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.03% | 89.00% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.83% | 96.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.51% | 95.89% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.14% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.05% | 86.33% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.51% | 92.62% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.53% | 94.00% |
CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.41% | 89.44% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.99% | 100.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 82.28% | 94.73% |
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.
Aster auriculatus |
PubChem | 162889843 |
LOTUS | LTS0094804 |
wikiData | Q105255186 |