Phyto4Health

Amygdalin

Representations & DB's id

ChEBI: CHEBI:17019
ChEMBL: CHEMBL461727
PubChem: 656516
IUPAC: (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
Standard InChI: InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
Standard InChI Key: XUCIJNAGGSZNQT-JHSLDZJXSA-N
SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H](c3ccccc3)C#N)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

Molecular propeties

AlogP: -3.11
Hydrogen bonds acceptors: 12
Hydrogen bonds donors: 7
Rotatable bonds: 7
Number of rings: 3
Molecular Weight: 457.16
Topological polar surface area: 202
Number of aromatic rings: 1
Fsp3: 0.65
Number of carbons: 20

Plant sources

Part of plant Plant name Ref.
SeedPrunus armeniaca
SeedCydonia oblonga
SeedPrunus persica
LeafPrunus persica
SeedPrunus persica
LeafPrunus persica
SeedPrunus armeniaca
SeedPrunus domestica
SeedPrunus armeniaca

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.