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BioLiP

PDB CCD ID: BVL
Number of entries in BioLiP: 1
Chemical formula: C21 H22 O4
InChI: InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+
InChIKey: ZUGCRBMNFSAUOC-YRNVUSSQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cc(O)c(cc1CC=C(C)C)C(=O)C=Cc2ccc(O)cc2
CACTVS 3.341COc1cc(O)c(cc1CC=C(C)C)C(=O)/C=C/c2ccc(O)cc2
OpenEye OEToolkits 1.5.0CC(=CCc1cc(c(cc1OC)O)C(=O)C=Cc2ccc(cc2)O)C
ACDLabs 10.04O=C(c1c(O)cc(OC)c(c1)C\C=C(/C)C)\C=C\c2ccc(O)cc2
OpenEye OEToolkits 1.5.0CC(=CCc1cc(c(cc1OC)O)C(=O)\C=C\c2ccc(cc2)O)C
Name:(2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;
(E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
ChEMBL: CHEMBL1231518
DrugBank: DB07500
ZINC: ZINC000019816069
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)(download the PDF file).
  • 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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