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Khellin

CAT: 0024-sc-206054Size: 10 gDry Ice: NoHazardous: No
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CAT#:0024-sc-206054Size:10 g
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CAS Number
82-02-0

Chemical Information

Khellin

Khellin is a furanochrome in which the basic tricyclic skeleton is substituted at positions 4 and 9 with methoxy groups and at position 7 with a methyl group. A major constituent of the plant Ammi visnaga it is a herbal folk medicine used for various illnesses, its main effect being as a vasodilator. It has a role as a bronchodilator agent, a cardiovascular drug, a vasodilator agent and an anti-asthmatic agent. It is a furanochromone, an organic heterotricyclic compound and an oxacycle. It is functionally related to a 5H-furo[3,2-g]chromen-5-one.

CAS Number82-02-0
PubChem CID3828
IUPAC Name4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one
Molecular FormulaC14H12O5
Molecular Weight260.24
XLogP2.3
Topological Polar Surface Area57.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count19
Formal Charge0
Complexity405
SMILES
CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC
InChI
InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3
InChIKey
HSMPDPBYAYSOBC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Khellin
CAS: 82-02-0
CID: 3828
Formula: C14H12O5
MW: 260.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight260.24
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass260.06847348
Monoisotopic Mass260.06847348
Topological Polar Surface Area57.9 Ų
Heavy Atom Count19
Formal Charge0
Complexity405
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

Alternative Products

CatalogName
GT8694-1gKhellin
HY-B1394R-01Khellin (Standard)
K01130-01Khellin 95%

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