BioLiP

PDB

BioLiP

PDB CCD ID:

JXY

Number of entries in BioLiP:

Chemical formula:

C17 H16 O5

InChI:

InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1

InChIKey:

DYHOLQACRGJEHX-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(c2c(c1O)C(=O)C[C@H](O2)c3ccc(cc3)O)C)O
CACTVS 3.385	Cc1c(O)c(C)c2O[CH](CC(=O)c2c1O)c3ccc(O)cc3
CACTVS 3.385	Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c3ccc(O)cc3
OpenEye OEToolkits 2.0.7	Cc1c(c(c2c(c1O)C(=O)CC(O2)c3ccc(cc3)O)C)O

Name:

(2~{S})-2-(4-hydroxyphenyl)-6,8-dimethyl-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one;
Farrerol

ChEMBL:

CHEMBL507611

ZINC:

ZINC000004098306

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).