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Aloenin aglycone

CAT: 0931-T79962-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T79962-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
59163-53-0
Target
NO Synthase, Others, NF-κB
Related Pathways
Immunology/Inflammation, NF-κB, Others
Bioactivity
Aloenin aglycone (compound 13), an inhibitor of NF-κB, can be sourced from aloe exudate. It impedes TNFα-stimulated NF-κB transcriptional activity, showing an IC 50 of 18.7 μM. At a concentration of 10 μM, aloenin aglycone decreases both inducible nitric oxide synthase (iNOS) and intercellular adhesion molecule 1 (ICAM-1) gene expression in HepG2 cells exposed to 10 ng/mL TNFα [1].
Smiles
CC1=C(C(O)=CC(O)=C1)C2=CC(OC)=CC(=O)O2
Molecular Formula
C13H12O5
Molecular Weight
248.23
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2H-Pyran-2-one, 6-(2,4-dihydroxy-6-methylphenyl)-4-methoxy-

2H-Pyran-2-one, 6-(2,4-dihydroxy-6-methylphenyl)-4-methoxy- has been reported in Aloe africana, Aloe nyeriensis, and Aloe kedongensis with data available.

CAS Number59163-53-0
PubChem CID5242842
IUPAC Name6-(2,4-dihydroxy-6-methylphenyl)-4-methoxypyran-2-one
Molecular FormulaC13H12O5
Molecular Weight248.23
XLogP1.8
Topological Polar Surface Area76
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count18
Formal Charge0
Complexity398
SMILES
CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)O)O
InChI
InChI=1S/C13H12O5/c1-7-3-8(14)4-10(15)13(7)11-5-9(17-2)6-12(16)18-11/h3-6,14-15H,1-2H3
InChIKey
GJWNAMOGOKAELX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2H-Pyran-2-one, 6-(2,4-dihydroxy-6-methylphenyl)-4-methoxy-
CAS: 59163-53-0
CID: 5242842
Formula: C13H12O5
MW: 248.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight248.23
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass248.06847348
Monoisotopic Mass248.06847348
Topological Polar Surface Area76 Ų
Heavy Atom Count18
Formal Charge0
Complexity398
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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