EPIMEDIN B

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40149341

Structure

InChI Key OCZZCFAOOWZSRX-LRHLXKJSSA-N
Smiles COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O
InChI
InChI=1S/C38H48O19/c1-14(2)5-10-18-21(53-37-31(49)28(46)26(44)22(12-39)54-37)11-19(40)23-27(45)34(32(55-33(18)23)16-6-8-17(50-4)9-7-16)56-38-35(29(47)24(42)15(3)52-38)57-36-30(48)25(43)20(41)13-51-36/h5-9,11,15,20,22,24-26,28-31,35-44,46-49H,10,12-13H2,1-4H3/t15-,20+,22+,24-,25-,26+,28-,29+,30+,31+,35+,36-,37+,38-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H48O19
Molecular Weight 808.28
AlogP -1.47
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 11.0
Polar Surface Area 297.12
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 110623-73-9
NORMAN SUSDAT
PubChem 5748393
ChemSpider 4677924.0
CONTENTS