SEQ2FUN

BioLiP

PDB CCD ID: A1EO9
Number of entries in BioLiP: 2
Chemical formula: C29 H36 O15
InChI: InChI=1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1
InChIKey: DTOUWTJYUCZJQD-UJERWXFOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCc3ccc(c(c3)O)O)O)O)OC(=O)C=Cc4ccc(c(c4)O)O)O)O)O
CACTVS 3.385C[CH]1O[CH](OC[CH]2O[CH](OCCc3ccc(O)c(O)c3)[CH](O)[CH](O)[CH]2OC(=O)C=Cc4ccc(O)c(O)c4)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCc3ccc(c(c3)O)O)O)O)OC(=O)/C=C/c4ccc(c(c4)O)O)O)O)O
CACTVS 3.385C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)\C=C\c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O
Name:Forsythiaside A ;
[(2R,3S,4R,5R,6R)-6-[2-[3,4-bis(oxidanyl)phenyl]ethoxy]-2-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-4,5-bis(oxidanyl)oxan-3-yl] (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate
ChEMBL: CHEMBL504363
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).