SEQ2FUN

BioLiP

PDB CCD ID: A1H6W
Number of entries in BioLiP: 2
Chemical formula: C21 H20 O9
InChI: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
InChIKey: HKEAFJYKMMKDOR-VPRICQMDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C2=COc3c(ccc(c3C4C(C(C(C(O4)CO)O)O)O)O)C2=O)O
OpenEye OEToolkits 2.0.7c1cc(ccc1C2=COc3c(ccc(c3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C2=O)O
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)ccc3C(=O)C(=COc23)c4ccc(O)cc4
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c(O)ccc3C(=O)C(=COc23)c4ccc(O)cc4
Name:Puerarin;
Daidzein-8-C-glucoside;
Kakonein;
8-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-(4-hydroxyphenyl)-7-oxidanyl-chromen-4-one
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).