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A1EGT

Summary
Name:Apigetrin
Synonyms:apigenin 7-O-beta-glucoside
Formula:C21 H20 O10
Formal charge:0
Formula weight:432.378 Da
Component type:D-saccharide

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.77-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-5-oxidanyl-chromen-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
InChIKeyInChI1.06KMOUJOKENFFTPU-QNDFHXLGSA-N
SMILES_CANONICALCACTVS3.385OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O
SMILESCACTVS3.385OC[CH]1O[CH](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)cc4)[CH](O)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1C2=CC(=O)c3c(cc(cc3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1C2=CC(=O)c3c(cc(cc3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O

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PDB entries from 2026-01-28

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