SEQ2FUN

BioLiP

PDB CCD ID: MKU
Number of entries in BioLiP: 5
Chemical formula: C24 H26 O6
InChI: InChI=1S/C24H26O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,10-11,25-26H,7-9H2,1-5H3
InChIKey: KJCDBAVVDILRMP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=CCc1c2c(cc(c1OC)O)Oc3cc4c(c(c3C2=O)O)CCC(O4)(C)C)C
CACTVS 3.385COc1c(O)cc2Oc3cc4OC(C)(C)CCc4c(O)c3C(=O)c2c1CC=C(C)C
ACDLabs 12.01C\C(=C/Cc4c3C(c2c(c1CCC(C)(C)Oc1cc2Oc3cc(O)c4OC)O)=O)C
Name:5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthen-6-one;
3-isomangostin
ChEMBL: CHEMBL464119
ZINC: ZINC000013382496
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).