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Senecionine acetate

CAT: 0804-HY-N7594Size: 1 EachDry Ice: NoHazardous: No
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Description
Senecionine acetate (O-Acetylsenecionine) is a pyrrolizidine alkaloid. Senecionine acetate inhibits the sequestration of Ca2+ in extramitochondrial and mitochondrial compartments possibly by inactivating free sulfhydryl groups[1].
CAS Number
126642-77-1
Product Name Alternative
O-Acetylsenecionine
UNSPSC
12352005
Target
Mitochondrial Metabolism
Type
Natural Products
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/senecionine-acetate.html
Solubility
10 mM in DMSO
Smiles
O=C(O[C@]1([H])CCN2[C@]1([H])C(COC([C@](C)(OC(C)=O)[C@H](C)C/3)=O)=CC2)C3=C/C
Molecular Formula
C20H27NO6
Molecular Weight
377.43
References & Citations
[1]D S Griffin, et al. Effects of the pyrrolizidine alkaloid senecionine and the alkenals trans-4-OH-hexenal and trans-2-hexenal on intracellular calcium compartmentation in isolated hepatocytes. Biochem Pharmacol. 1989 Feb 1;38 (3) :391-7.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Senecionine acetate
CAS Number126642-77-1
PubChem CID162642238
IUPAC Name[(1R,4Z,6R,7R,17R)-4-ethylidene-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate
Molecular FormulaC20H27NO6
Molecular Weight377.4
XLogP1.7
Topological Polar Surface Area82.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity711
SMILES
C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C
InChI
InChI=1S/C20H27NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h5-6,12,16-17H,7-11H2,1-4H3/b14-5-/t12-,16-,17-,20-/m1/s1
InChIKey
IVYWMLHULLVCRQ-ORELLFKUSA-N
Chemical Structure
2D Structure
2D structure of Senecionine acetate
CAS: 126642-77-1
CID: 162642238
Formula: C20H27NO6
MW: 377.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight377.4
XLogP31.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass377.18383758
Monoisotopic Mass377.18383758
Topological Polar Surface Area82.1 Ų
Heavy Atom Count27
Formal Charge0
Complexity711
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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