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Bruceajavanone B
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NAMES
  • Bruceajavanone B
SMILES
C/C=C(\C)C(=O)O[C@@H]1C[C@]2(C)C(=CC[C@H]2[C@@H]2C[C@@H]([C@@H]3OC3(C)C)O[C@@H]2OC(C)=O)[C@]2(C)[C@H](OC(C)=O)C[C@H]3C(C)(C)C(=O)C=C[C@]3(C)[C@@H]12
InChI
InChI=1S/C39H54O9/c1-12-20(2)33(43)46-26-19-38(10)24(23-17-25(32-36(7,8)48-32)47-34(23)45-22(4)41)13-14-27(38)39(11)30(44-21(3)40)18-28-35(5,6)29(42)15-16-37(28,9)31(26)39/h12,14-16,23-26,28,30-32,34H,13,17-19H2,1-11H3/b20-12+/t23-,24-,25-,26+,28-,30+,31+,32-,34-,37-,38-,39+/m0/s1
MOLECULAR FORMULA
C39H54O9
CROSS REFERENCES
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Bruceajavanone B

Compound Synopsis

OVERVIEW
PROPERTIES
Molecular weight 666.38
AlogP 6.44
HBond donors 0
HBond acceptors 9
Atoms 102
Contains toxicophore Yes
Contains PAINS No
Commercially available Unknown
Property color indications are based on Lipinski's Ro5.
PROTEIN TARGETS
No information about proteins targeted by Bruceajavanone B.