BioLiP

PDB

BioLiP

PDB CCD ID:

BVL

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.341	COc1cc(O)c(cc1CC=C(C)C)C(=O)C=Cc2ccc(O)cc2
CACTVS 3.341	COc1cc(O)c(cc1CC=C(C)C)C(=O)/C=C/c2ccc(O)cc2
OpenEye OEToolkits 1.5.0	CC(=CCc1cc(c(cc1OC)O)C(=O)C=Cc2ccc(cc2)O)C
ACDLabs 10.04	O=C(c1c(O)cc(OC)c(c1)C\C=C(/C)C)\C=C\c2ccc(O)cc2
OpenEye OEToolkits 1.5.0	CC(=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, 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).