D-(-)-Amygdalin   Click here for help

GtoPdb Ligand ID: 12451

Synonyms: amygdaloside | D-amygdalin | glucoprunasin | isoamygdalin
Comment: Amygdalin is a natural plant metabolite that can be isolated from Prunus mandshurica (Manchurian apricot) and Prunus davidiana (Chinese wild peach).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 7
Rotatable bonds 7
Topological polar surface area 202.32
Molecular weight 457.43
XLogP -2.69
No. Lipinski's rules broken 2
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Canonical SMILES C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(COC3C(C(C(C(CO)O3)O)O)O)O2)O)O)O
Isomeric SMILES C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O
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
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
Synonyms Click here for help
amygdaloside | D-amygdalin | glucoprunasin | isoamygdalin
Database Links Click here for help
Specialist databases
GPCRdb Ligand D-(-)-Amygdalin
Other databases
ChEMBL Ligand CHEMBL1967951
GtoPdb PubChem SID 479821241
PubChem CID 2180
Search Google for chemical match using the InChIKey XUCIJNAGGSZNQT-UHFFFAOYSA-N
Search Google for chemicals with the same backbone XUCIJNAGGSZNQT
UniChem Compound Search for chemical match using the InChIKey XUCIJNAGGSZNQT-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey XUCIJNAGGSZNQT-UHFFFAOYSA-N