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Kissoone C

CAT: 0931-T81980-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T81980-02Size:50 mg
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CAS Number
903559-03-5
Bioactivity
Kissoone C (compound 3), a sesquiterpene with a three-membered ring structure, has been isolated from valerian root. This compound has been found to promote nerve growth factor (NGF) -mediated neurite outgrowth in PC12D cells [1].
Smiles
CC1(C)[C@]2([C@@]1(/C=C\C(=O)CC\C=C(\COC(C)=O)/CC2)[H])[H]
Molecular Formula
C17H24O3
Molecular Weight
276.37
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Kissoone C

[(1R,4E,9Z,11S)-12,12-dimethyl-8-oxo-4-bicyclo[9.1.0]dodeca-4,9-dienyl]methyl acetate has been reported in Valeriana fauriei and Valeriana officinalis with data available.

CAS Number903559-03-5
PubChem CID11859077
IUPAC Name[(1R,4E,9Z,11S)-12,12-dimethyl-8-oxo-4-bicyclo[9.1.0]dodeca-4,9-dienyl]methyl acetate
Molecular FormulaC17H24O3
Molecular Weight276.4
XLogP2.7
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count20
Formal Charge0
Complexity457
SMILES
CC(=O)OC/C/1=C/CCC(=O)/C=C\[C@H]2[C@H](C2(C)C)CC1
InChI
InChI=1S/C17H24O3/c1-12(18)20-11-13-5-4-6-14(19)8-10-16-15(9-7-13)17(16,2)3/h5,8,10,15-16H,4,6-7,9,11H2,1-3H3/b10-8-,13-5+/t15-,16+/m1/s1
InChIKey
MQNYOYOQPDJLJV-PEXFBTPGSA-N
Chemical Structure
2D Structure
2D structure of Kissoone C
CAS: 903559-03-5
CID: 11859077
Formula: C17H24O3
MW: 276.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight276.4
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass276.17254462
Monoisotopic Mass276.17254462
Topological Polar Surface Area43.4 Ų
Heavy Atom Count20
Formal Charge0
Complexity457
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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