XEG

(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate

Created:	2011-02-08
Last modified:	2011-06-04

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2 entries where XEG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	2
Bond Count	53
Aromatic Bond Count	18

2D diagram of XEG

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Chemical Component Summary
Name	(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
Systematic Name (OpenEye OEToolkits)	[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Formula	C₂₂ H₁₈ O₁₀
Molecular Weight	442.372
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC2Cc3c(OC2c1ccc(O)c(O)c1)cc(O)cc3O)c4cc(O)c(O)c(O)c4
SMILES	CACTVS	3.370	Oc1cc(O)c2C[CH](OC(=O)c3cc(O)c(O)c(O)c3)[CH](Oc2c1)c4ccc(O)c(O)c4
SMILES	OpenEye OEToolkits	1.7.0	c1cc(c(cc1C2C(Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O)O)O
Canonical SMILES	CACTVS	3.370	Oc1cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4ccc(O)c(O)c4
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m0/s1
InChIKey	InChI	1.03	LSHVYAFMTMFKBA-PZJWPPBQSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB16120
Name	Epigallo Catechin Gallate
Groups	investigational
Description	Epigallo Catechin Gallate is under investigation in clinical trial NCT00799890 (Sunphenon in Progressive Forms of Multiple Sclerosis).
Synonyms	Catechin gallate, (+)- (+)-catechin gallate (+)-catechin 3-gallate Epigallo Catechin Gallate Catechin Gallate
Categories	Benzopyrans Chromans Chromones Flavonoids Heterocyclic Compounds, Fused-Ring Pyrans
CAS number	25615-05-8

Related Resource References

Resource Name	Reference
Pharos	CHEMBL483083
PubChem	5276454
ChEMBL	CHEMBL483083
ChEBI	CHEBI:76132

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.