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Shionone

CAT: 0013-GTR19160092-02Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19160092-02Size:200 mg
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Description
Shionone is an effective inhibitor of human neutrophil elastase which may be used as a treatment for inflammatory lung diseases including H1N1 and SARS virus infections. Shiononeis a tetracyclic triterpenoid is the major triterpenoid component of Aster tataricus possessing a unique all six-membered tetracyclic skeleton and 3-oxo-4-monomethyl structure. is perhydrochrysene which is substituted by methyl groups at positions 1, 4bβ, 6aα, 8β, 10aβ and 12a positions, by a 4-methylpent-3-enyl group at the 8α position, and with an oxo group at position 2.
CAS Number
10376-48-4
Product Name Alternative
Shionone | UNII-BT0AMD31UB
Purity
>98% (HPLC)
Solubility
In Vitro: Ethanol : 2 mg/mL (4.69 mM)
Smiles
CC1C (=O) CCC2C1 (CCC3C2 (CCC4 (C3 (CCC (C4) (C) CCC=C (C) C) C) C) C) C
Molecular Formula
C30H50O
Molecular Weight
426.72
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS) -1,4b,6a,8,10a,12a-hexamethyl-8- (4-methylpent-3-en-1-yl) hexadecahydrochrysen-2 (1H) -one

Chemical Information

Shionone

Shionone is a tetracyclic triterpenoid that is perhydrochrysene which is substituted by methyl groups at positions 1, 4bbeta, 6aalpha, 8beta, 10abeta and 12a positions, by a 4-methylpent-3-enyl group at the 8alpha position, and with an oxo group at position 2. It is a tetracyclic triterpenoid and a cyclic terpene ketone.

CAS Number10376-48-4
PubChem CID12315507
IUPAC Name(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one
Molecular FormulaC30H50O
Molecular Weight426.7
XLogP10
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity760
SMILES
C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@](C4)(C)CCC=C(C)C)C)C)C)C
InChI
InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1
InChIKey
HXPXUNQUXCHJLL-LZQQOHPBSA-N
Chemical Structure
2D Structure
2D structure of Shionone
CAS: 10376-48-4
CID: 12315507
Formula: C30H50O
MW: 426.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.7
XLogP310
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass426.386166214
Monoisotopic Mass426.386166214
Topological Polar Surface Area17.1 Ų
Heavy Atom Count31
Formal Charge0
Complexity760
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
AB1832Shionone
371969Shionone discontinued
A14842-50Shionone 50mg
HY-N0829RShionone (Standard)
A14842-25Shionone 25mg
A14842-10Shionone 10mg
A14842-5Shionone 5mg

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