data_A1EGV
# 
_chem_comp.id                                    A1EGV 
_chem_comp.name                                  Astragalin 
_chem_comp.type                                  D-saccharide 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C21 H20 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Kaempferol 3-O-glucoside" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-03 
_chem_comp.pdbx_modified_date                    2025-06-20 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        448.377 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EGV 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9KSO 
_chem_comp.pdbx_subcomponent_list                "KMP BGC" 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1EGV C19  C18 C 0 1 Y N N N N N -2.125  17.290 -13.271 5.235  1.495  0.222  C1  KMP 1  
A1EGV C20  C19 C 0 1 Y N N N N N -3.125  18.021 -12.672 3.977  1.806  -0.259 C2  KMP 2  
A1EGV C21  C20 C 0 1 Y N N N N N -4.232  17.371 -12.088 2.992  0.812  -0.308 C3  KMP 3  
A1EGV C16  C15 C 0 1 Y N N N N N -4.273  15.983 -12.159 3.281  -0.493 0.129  C4  KMP 4  
A1EGV C17  C16 C 0 1 Y N N N N N -3.299  15.214 -12.763 4.549  -0.785 0.608  C5  KMP 5  
A1EGV C18  C17 C 0 1 Y N N N N N -2.212  15.889 -13.298 5.520  0.203  0.649  C6  KMP 6  
A1EGV C1A  C1  C 0 1 N N N N N N -5.314  18.075 -11.431 1.640  1.101  -0.813 C9  KMP 7  
A1EGV C2A  C2  C 0 1 N N N N N N -6.366  17.337 -10.890 0.706  0.033  -0.826 C10 KMP 8  
A1EGV C9   C21 C 0 1 N N N N N N -6.344  15.952 -10.975 1.087  -1.197 -0.379 C11 KMP 9  
A1EGV C10  C9  C 0 1 Y N N N N N -7.384  15.017 -10.520 0.104  -2.296 -0.399 C14 KMP 10 
A1EGV C15  C14 C 0 1 Y N N N N N -7.097  13.655 -10.479 -0.662 -2.530 -1.545 C15 KMP 11 
A1EGV C14  C13 C 0 1 Y N N N N N -8.065  12.745 -10.106 -1.579 -3.558 -1.559 C16 KMP 12 
A1EGV C13  C12 C 0 1 Y N N N N N -9.350  13.174 -9.809  -1.744 -4.360 -0.437 C17 KMP 13 
A1EGV C12  C11 C 0 1 Y N N N N N -9.664  14.526 -9.889  -0.985 -4.131 0.704  C18 KMP 14 
A1EGV C11  C10 C 0 1 Y N N N N N -8.692  15.431 -10.265 -0.061 -3.110 0.725  C19 KMP 15 
A1EGV O9   O11 O 0 1 N N N N N N -5.336  15.308 -11.641 2.326  -1.445 0.080  O12 KMP 16 
A1EGV O1A  O1  O 0 1 N N N N N N -5.314  19.336 -11.395 1.335  2.216  -1.205 O13 KMP 17 
A1EGV O8   O10 O 0 1 N N N N N N -10.294 12.249 -9.464  -2.650 -5.372 -0.456 O24 KMP 18 
A1EGV O2A  O9  O 0 1 N N N N N N -7.385  17.953 -10.191 -0.561 0.235  -1.280 O27 KMP 19 
A1EGV O10  O7  O 0 1 N N N N N N -1.231  15.166 -13.879 6.759  -0.092 1.120  O29 KMP 20 
A1EGV O11  O8  O 0 1 N N N N N N -3.058  19.371 -12.636 3.699  3.066  -0.681 O30 KMP 21 
A1EGV C2   C8  C 0 1 N N R N N N -8.248  19.365 -8.458  -2.668 1.421  -1.303 C2  BGC 22 
A1EGV C3   C7  C 0 1 N N S N N N -7.866  20.404 -7.421  -3.580 2.311  -0.453 C3  BGC 23 
A1EGV C4   C6  C 0 1 N N S N N N -6.734  19.921 -6.546  -3.873 1.604  0.873  C4  BGC 24 
A1EGV C5   C4  C 0 1 N N R N N N -5.563  19.444 -7.397  -2.550 1.287  1.577  C5  BGC 25 
A1EGV C6   C5  C 0 1 N N N N N N -4.467  18.843 -6.542  -2.832 0.527  2.875  C6  BGC 26 
A1EGV C1   C3  C 0 1 N N S N N N -7.010  18.917 -9.215  -1.392 1.111  -0.516 C1  BGC 27 
A1EGV O2   O6  O 0 1 N N N N N N -9.187  19.916 -9.381  -2.330 2.101  -2.514 O2  BGC 28 
A1EGV O3   O5  O 0 1 N N N N N N -9.003  20.693 -6.606  -4.805 2.545  -1.151 O3  BGC 29 
A1EGV O4   O4  O 0 1 N N N N N N -6.305  20.985 -5.692  -4.664 2.456  1.704  O4  BGC 30 
A1EGV O5   O2  O 0 1 N N N N N N -6.016  18.424 -8.332  -1.737 0.483  0.720  O5  BGC 31 
A1EGV O6   O3  O 0 1 N N N N N N -3.235  18.756 -7.230  -1.609 0.334  3.588  O6  BGC 32 
A1EGV H17A H17 H 0 0 N N N N N N -1.279  17.791 -13.718 6.000  2.256  0.262  H1  KMP 33 
A1EGV H16A H16 H 0 0 N N N N N N -3.379  14.138 -12.816 4.780  -1.785 0.947  H5  KMP 34 
A1EGV H15A H15 H 0 0 N N N N N N -6.108  13.308 -10.741 -0.535 -1.906 -2.417 H15 KMP 35 
A1EGV H14A H14 H 0 0 N N N N N N -7.821  11.695 -10.045 -2.171 -3.739 -2.444 H16 KMP 36 
A1EGV H13A H13 H 0 0 N N N N N N -10.663 14.866 -9.658  -1.117 -4.757 1.574  H18 KMP 37 
A1EGV H12A H12 H 0 0 N N N N N N -8.948  16.476 -10.363 0.532  -2.935 1.611  H19 KMP 38 
A1EGV H20A H20 H 0 0 N N N N N N -11.119 12.687 -9.290  -2.291 -6.215 -0.764 H24 KMP 39 
A1EGV H18A H18 H 0 0 N N N N N N -1.438  14.241 -13.814 6.858  0.036  2.073  H29 KMP 40 
A1EGV H19A H19 H 0 0 N N N N N N -3.826  19.715 -12.195 3.877  3.214  -1.620 H30 KMP 41 
A1EGV H2   H7  H 0 1 N N N N N N -8.686  18.495 -7.946  -3.185 0.491  -1.540 H2  BGC 42 
A1EGV H3   H6  H 0 1 N N N N N N -7.542  21.316 -7.943  -3.083 3.262  -0.259 H3  BGC 43 
A1EGV H4   H5  H 0 1 N N N N N N -7.092  19.077 -5.939  -4.415 0.678  0.681  H4  BGC 44 
A1EGV H5   H2  H 0 1 N N N N N N -5.154  20.302 -7.951  -2.029 2.217  1.806  H5  BGC 45 
A1EGV H61  H3  H 0 1 N N N N N N -4.330  19.472 -5.650  -3.524 1.103  3.490  H61 BGC 46 
A1EGV H62  H4  H 0 1 N N N N N N -4.773  17.832 -6.235  -3.273 -0.441 2.640  H62 BGC 47 
A1EGV H1   H1  H 0 1 N N N N N N -6.609  19.800 -9.734  -0.855 2.038  -0.315 H1  BGC 48 
A1EGV HO2  H11 H 0 1 N Y N N N N -9.964  20.198 -8.913  -1.753 1.594  -3.102 HO2 BGC 49 
A1EGV HO3  H10 H 0 1 N Y N N N N -8.769  21.344 -5.954  -4.693 2.984  -2.005 HO3 BGC 50 
A1EGV HO4  H9  H 0 1 N Y N N N N -5.593  20.682 -5.141  -5.516 2.702  1.318  HO4 BGC 51 
A1EGV HO6  H8  H 0 1 N Y N N N N -2.579  18.375 -6.658  -1.712 -0.142 4.424  HO6 BGC 52 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1EGV O10 C18  SING N N 1  
A1EGV C18 C19  DOUB Y N 2  
A1EGV C18 C17  SING Y N 3  
A1EGV C19 C20  SING Y N 4  
A1EGV C17 C16  DOUB Y N 5  
A1EGV C20 O11  SING N N 6  
A1EGV C20 C21  DOUB Y N 7  
A1EGV C16 C21  SING Y N 8  
A1EGV C16 O9   SING N N 9  
A1EGV C21 C1A  SING N N 10 
A1EGV O9  C9   SING N N 11 
A1EGV C1A O1A  DOUB N N 12 
A1EGV C1A C2A  SING N N 13 
A1EGV C9  C2A  DOUB N N 14 
A1EGV C9  C10  SING N N 15 
A1EGV C2A O2A  SING N N 16 
A1EGV C10 C15  DOUB Y N 17 
A1EGV C10 C11  SING Y N 18 
A1EGV C15 C14  SING Y N 19 
A1EGV C11 C12  DOUB Y N 20 
A1EGV O2A C1   SING N N 21 
A1EGV C14 C13  DOUB Y N 22 
A1EGV C12 C13  SING Y N 23 
A1EGV C13 O8   SING N N 24 
A1EGV O2  C2   SING N N 25 
A1EGV C1  C2   SING N N 26 
A1EGV C1  O5   SING N N 27 
A1EGV C2  C3   SING N N 28 
A1EGV O5  C5   SING N N 29 
A1EGV C3  O3   SING N N 30 
A1EGV C3  C4   SING N N 31 
A1EGV C5  C4   SING N N 32 
A1EGV C5  C6   SING N N 33 
A1EGV O6  C6   SING N N 34 
A1EGV C4  O4   SING N N 35 
A1EGV C1  H1   SING N N 36 
A1EGV C5  H5   SING N N 37 
A1EGV C6  H61  SING N N 38 
A1EGV C6  H62  SING N N 39 
A1EGV C4  H4   SING N N 40 
A1EGV C3  H3   SING N N 41 
A1EGV C2  H2   SING N N 42 
A1EGV O6  HO6  SING N N 43 
A1EGV O4  HO4  SING N N 44 
A1EGV O3  HO3  SING N N 45 
A1EGV O2  HO2  SING N N 46 
A1EGV C11 H12A SING N N 47 
A1EGV C12 H13A SING N N 48 
A1EGV C14 H14A SING N N 49 
A1EGV C15 H15A SING N N 50 
A1EGV C17 H16A SING N N 51 
A1EGV C19 H17A SING N N 52 
A1EGV O10 H18A SING N N 53 
A1EGV O11 H19A SING N N 54 
A1EGV O8  H20A SING N N 55 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1EGV InChI            InChI                1.06  "InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1" 
A1EGV InChIKey         InChI                1.06  JPUKWEQWGBDDQB-QSOFNFLRSA-N                                                                                                                                                          
A1EGV SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O"                                                                                                    
A1EGV SMILES           CACTVS               3.385 "OC[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[CH](O)[CH](O)[CH]1O"                                                                                                            
A1EGV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O"                                                                                                 
A1EGV SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2=C(C(=O)c3c(cc(cc3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O"                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1EGV 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EGV "Create component" 2024-12-03 PDBC 
A1EGV "Initial release"  2025-06-25 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EGV 
_pdbx_chem_comp_synonyms.name         "Kaempferol 3-O-glucoside" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
