BioLiP

PDB

BioLiP

PDB CCD ID:

EQC

Number of entries in BioLiP:

Chemical formula:

C21 H24 O6

InChI:

InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1

InChIKey:

NQWVSMVXKMHKTF-JKSUJKDBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1OC)CC2COC(=O)C2Cc3ccc(c(c3)OC)O
OpenEye OEToolkits 2.0.7	COc1ccc(cc1OC)C[C@H]2COC(=O)[C@@H]2Cc3ccc(c(c3)OC)O
CACTVS 3.385	COc1cc(C[C@@H]2[C@H](COC2=O)Cc3ccc(OC)c(OC)c3)ccc1O
CACTVS 3.385	COc1cc(C[CH]2[CH](COC2=O)Cc3ccc(OC)c(OC)c3)ccc1O

Name:

Arctigenin;
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxy-4-oxidanyl-phenyl)methyl]oxolan-2-one

ChEMBL:

CHEMBL435734

DrugBank:

DB16880

ZINC:

ZINC000001615344

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).