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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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count2
Bond Count53
Aromatic Bond Count18
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
FormulaC22 H18 O10
Molecular Weight442.372
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(OC2Cc3c(OC2c1ccc(O)c(O)c1)cc(O)cc3O)c4cc(O)c(O)c(O)c4
SMILESCACTVS3.370Oc1cc(O)c2C[CH](OC(=O)c3cc(O)c(O)c(O)c3)[CH](Oc2c1)c4ccc(O)c(O)c4
SMILESOpenEye OEToolkits1.7.0c1cc(c(cc1C2C(Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O)O)O
Canonical SMILESCACTVS3.370 Oc1cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4ccc(O)c(O)c4
Canonical SMILESOpenEye OEToolkits1.7.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O)O)O
InChIInChI1.03 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
InChIKeyInChI1.03 LSHVYAFMTMFKBA-PZJWPPBQSA-N

Drug Info: DrugBank

DrugBank IDDB16120 
NameEpigallo Catechin Gallate
Groups investigational
DescriptionEpigallo Catechin Gallate is under investigation in clinical trial NCT00799890 (Sunphenon in Progressive Forms of Multiple Sclerosis).
Synonyms
  • (+)-catechin 3-gallate
  • Catechin Gallate
  • (+)-catechin gallate
  • Catechin gallate, (+)-
  • Epigallo Catechin Gallate
Categories
  • Benzopyrans
  • Chromans
  • Chromones
  • Flavonoids
  • Heterocyclic Compounds, Fused-Ring
CAS number25615-05-8

Related Resource References

Resource NameReference
Pharos CHEMBL483083
PubChem 5276454
ChEMBL CHEMBL483083
ChEBI CHEBI:76132