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Allixin

CAT: 0931-T71126-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T71126-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
125263-70-9
Target
Others
Related Pathways
Others
Bioactivity
Allixin is a phytoallexin found in garlic (Allium sativum) bulbs. Allixin has weak antimicrobial activity and exerts an anti-promoting activity against skin tumors induced by the chemical 12-O-tetradecanoylphorbol-13-acetate (TPA) . Allixin also demonstrates an inhibitory effect on aflatoxin B1-induced mutagenesis.
Smiles
C(CCCC)C1=C(O)C(=O)C(OC)=C(C)O1
Molecular Formula
C12H18O4
Molecular Weight
226.27
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one

Allixin is a pyranone.

CAS Number125263-70-9
PubChem CID86374
IUPAC Name5-hydroxy-3-methoxy-2-methyl-6-pentylpyran-4-one
Molecular FormulaC12H18O4
Molecular Weight226.27
XLogP2.8
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count16
Formal Charge0
Complexity339
SMILES
CCCCCC1=C(C(=O)C(=C(O1)C)OC)O
InChI
InChI=1S/C12H18O4/c1-4-5-6-7-9-10(13)11(14)12(15-3)8(2)16-9/h13H,4-7H2,1-3H3
InChIKey
OHRPDNHRQKOLGN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one
CAS: 125263-70-9
CID: 86374
Formula: C12H18O4
MW: 226.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight226.27
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass226.12050905
Monoisotopic Mass226.12050905
Topological Polar Surface Area55.8 Ų
Heavy Atom Count16
Formal Charge0
Complexity339
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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