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

Details

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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

Physical and Chemical Properties

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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

Synonyms

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There are no found synonyms.

2D Structure

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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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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%

Plants that contains it

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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.
Aster auriculatus

Cross-Links

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PubChem 162889843
LOTUS LTS0094804
wikiData Q105255186