SEQ2FUN

BioLiP

PDB CCD ID: NQD
Number of entries in BioLiP: 4
Chemical formula: C27 H38 O4
InChI: InChI=1S/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-13,17-18,28H,6-8,10-11,14-16H2,1-5H3,(H,29,30)/b19-9+,20-12+,21-13-/t27-/m1/s1
InChIKey: QOFWRHWADNWKSU-HGPKLCRWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C\C(CC\C=C(\C)C(O)=O)=C/CC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1
ACDLabs 12.01C(C\C(=C\CCC2(C)CCc1cc(cc(c1O2)C)O)C)[C@H]=C(C)CC\C=C(/C(=O)O)C
OpenEye OEToolkits 2.0.7Cc1cc(cc2c1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\C(=O)O)O
CACTVS 3.385CC(CCC=C(C)C(O)=O)=CCCC(C)=CCC[C]1(C)CCc2cc(O)cc(C)c2O1
OpenEye OEToolkits 2.0.7Cc1cc(cc2c1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C(=O)O)O
Name:(2Z,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid;
garcinoic acid
ZINC: ZINC000238752930
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).