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AJUGAMARIN A1
FEATURES
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NAMES
  • Ajugamarin A1
SMILES
C/C=C(\C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12
InChI
InChI=1S/C29H40O10/c1-7-16(2)26(34)39-22-8-9-28(14-37-28)29(15-36-18(4)30)23(38-19(5)31)10-17(3)27(6,25(22)29)12-21(32)20-11-24(33)35-13-20/h7,11,17,21-23,25,32H,8-10,12-15H2,1-6H3/b16-7+/t17-,21+,22-,23+,25-,27+,28+,29-/m1/s1
MOLECULAR FORMULA
C29H40O10
CROSS REFERENCES
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AJUGAMARIN A1

Compound Synopsis

OVERVIEW
PROPERTIES
Molecular weight 548.26
AlogP 2.80
HBond donors 1
HBond acceptors 10
Atoms 79
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 AJUGAMARIN A1.