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BioLiP

PDB CCD ID: J0U
Number of entries in BioLiP: 2
Chemical formula: C26 H30 O6
InChI: InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,23+/m1/s1
InChIKey: LTTQKYMNTNISSZ-MWTRTKDXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O[C@@H](CC(=O)c12)c3ccc(O)cc3O
OpenEye OEToolkits 2.0.7CC(=CCC(Cc1c(cc(c2c1OC(CC2=O)c3ccc(cc3O)O)OC)O)C(=C)C)C
OpenEye OEToolkits 2.0.7CC(=CC[C@H](Cc1c(cc(c2c1O[C@@H](CC2=O)c3ccc(cc3O)O)OC)O)C(=C)C)C
CACTVS 3.385COc1cc(O)c(C[CH](CC=C(C)C)C(C)=C)c2O[CH](CC(=O)c12)c3ccc(O)cc3O
Name:(2S)-2-[2,4-bis(oxidanyl)phenyl]-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-yl-hex-4-enyl]-7-oxidanyl-2,3-dihydrochromen-4-one;
Kurarinone
ChEMBL: CHEMBL453641
ZINC: ZINC000014711629
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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