BioLiP

PDB

BioLiP

PDB CCD ID:

REF

Number of entries in BioLiP:

Chemical formula:

C14 H6 O8

InChI:

InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H

InChIKey:

AFSDNFLWKVMVRB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Oc1cc2C(=O)Oc3c(O)c(O)cc4C(=O)Oc(c1O)c2c34
OpenEye OEToolkits 1.5.0	c1c2c-3c(c(c1O)O)OC(=O)c4c3c(c(c(c4)O)O)OC2=O
ACDLabs 10.04	O=C1Oc3c2c4c1cc(O)c(O)c4OC(=O)c2cc(O)c3O

Name:

2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione;
Ellagic acid, 4,4',5,5',6,6'-Hexahydroxydiphenic acid 2,6,2',6'-dilactone

ChEMBL:

CHEMBL6246

DrugBank:

DB08846

ZINC:

ZINC000003872446

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).