Phyto4Health

Pinoresinol-4,4'-Di-Beta-O-D-Glucoside

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL450911
PubChem: 174003
IUPAC: (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Standard InChI: InChI=1S/C32H42O16/c1-41-19-7-13(3-5-17(19)45-31-27(39)25(37)23(35)21(9-33)47-31)29-15-11-44-30(16(15)12-43-29)14-4-6-18(20(8-14)42-2)46-32-28(40)26(38)24(36)22(10-34)48-32/h3-8,15-16,21-40H,9-12H2,1-2H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1
Standard InChI Key: ZJSJQWDXAYNLNS-FUPWJLLWSA-N
SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

Molecular propeties

AlogP: -1.86
Hydrogen bonds acceptors: 16
Hydrogen bonds donors: 8
Rotatable bonds: 10
Number of rings: 6
Molecular Weight: 682.25
Topological polar surface area: 236
Number of aromatic rings: 2
Fsp3: 0.625
Number of carbons: 32

Plant sources

Part of plant Plant name Ref.
PlantValeriana officinalis

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.