1-[4-[[6-O-(6-DEOXY-A-L-MANNOPYRANOSYL)-ß-D-GLUCOPYRANOSYL]OXY]-2-HYDROXY-6-METHOXYPHENYL]-3-(3-HYDROXY-4-METHOXYPHENYL)PROP-2-EN-1-ONE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90885262

Structure

InChI Key FDHNLHLOJLLXDH-YQKWYTHGSA-N
Smiles O=C(C=CC1=CC=C(OC)C(O)=C1)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC
InChI
InChI=1/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H36O15
Molecular Weight 624.21
AlogP -0.96
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 10.0
Polar Surface Area 234.29
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 24292-52-2
NORMAN SUSDAT
PubChem 3769539
CONTENTS