2-(3,4-DIHYDROXYPHENYL)-7-(BETA-D-GLUCOPYRANOSYLOXY)-3,5-DIHYDROXY-6-METHOXY-4H-1-BENZOPYRAN-4-ONE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70173573

Structure

InChI Key AFCDXKGLUDDXCK-NPSMOHFVSA-N
Smiles COc1c(O)c2c(oc(c(O)c2=O)c2cc(O)c(O)cc2)cc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C22H22O13/c1-32-21-11(34-22-19(31)17(29)14(26)12(6-23)35-22)5-10-13(16(21)28)15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3/t12-,14-,17+,19-,22-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22O13
Molecular Weight 494.11
AlogP -0.53
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 5.0
Polar Surface Area 219.74
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 19833-25-1
NORMAN SUSDAT
PubChem 5483974
ChemSpider 4478519.0
CONTENTS