Phyto4Health

Massoniresinol-4'-O-Beta-D-Glucoside

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL488526
PubChem: 11757377
IUPAC: (2S,3R,4S,5S,6R)-2-[4-[[(3R,4S,5R)-3,4-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Standard InChI: InChI=1S/C26H34O13/c1-35-17-8-14(4-5-15(17)29)23-26(34,11-28)25(33,12-37-23)9-13-3-6-16(18(7-13)36-2)38-24-22(32)21(31)20(30)19(10-27)39-24/h3-8,19-24,27-34H,9-12H2,1-2H3/t19-,20-,21+,22-,23-,24-,25-,26+/m1/s1
Standard InChI Key: LTWSTSXCASUIMQ-DMIPQKQBSA-N
SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@@]2(O)CO[C@@H]([C@@]2(O)CO)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O

Molecular propeties

AlogP: -1.64
Hydrogen bonds acceptors: 13
Hydrogen bonds donors: 8
Rotatable bonds: 9
Number of rings: 4
Molecular Weight: 554.2
Topological polar surface area: 208
Number of aromatic rings: 2
Fsp3: 0.538
Number of carbons: 26

Plant sources

Part of plant Plant name Ref.
PlantValeriana officinalis

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.