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Ajugol

CAT: 1410-M18740-06Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1410-M18740-06Size:50 mg
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Description
Ajugol shows some trypanocidal potential against Trypanosoma brucei rhodesiense (IC50 values 29.3–73.0 ug/ml) .
CAS Number
52949-83-4
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
348.4
Molecular Formula
C15H24O9
Notes
Research use only, not for human use.
Receptor
Others

Chemical Information

Ajugol

Ajugol is a glycoside and an iridoid monoterpenoid.

CAS Number52949-83-4
PubChem CID6325127
IUPAC Name(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC15H24O9
Molecular Weight348.34
XLogP-2.2
Topological Polar Surface Area149
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity486
SMILES
C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
InChI
InChI=1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6-,7+,8+,9+,10+,11-,12+,13-,14-,15-/m0/s1
InChIKey
VELYAQRXBJLJAK-XKKWFBPMSA-N
Chemical Structure
2D Structure
2D structure of Ajugol
CAS: 52949-83-4
CID: 6325127
Formula: C15H24O9
MW: 348.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight348.34
XLogP3-2.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass348.14203234
Monoisotopic Mass348.14203234
Topological Polar Surface Area149 Ų
Heavy Atom Count24
Formal Charge0
Complexity486
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

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