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Demethyleneberberine chloride

CAT: 0013-GTR19231231-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19231231-01Size:2 mg
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Description
Demethyleneberberine chloride is a mitochondria-targeted antioxidant and AMPK activator used in research. It mitigates colitis in murine models by inhibiting the NF-κB pathway and modulating T-helper cell balance, and is also applied in studies of non-alcoholic fatty liver disease (NAFLD) .
CAS Number
16705-03-6
Field of Research
Epigenetics & Chromatin, Signal Transduction
Purity
99.28% (May vary between batches)
Smiles
[Cl-].OC=1C=C2C=3C=C4C=CC (OC) =C (OC) C4=C[N+]3CCC2=CC1O
Molecular Formula
C19H18ClNO4
Molecular Weight
359.80
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Demethyleneberberine chloride
CAS Number16705-03-6
PubChem CID363208
IUPAC Name9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol chloride
Molecular FormulaC19H18ClNO4
Molecular Weight359.8
Topological Polar Surface Area62.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity447
SMILES
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)O)OC.[Cl-]
InChI
InChI=1S/C19H17NO4.ClH/c1-23-18-4-3-11-7-15-13-9-17(22)16(21)8-12(13)5-6-20(15)10-14(11)19(18)24-2;/h3-4,7-10,22H,5-6H2,1-2H3;1H
InChIKey
CUUPIALXJLKAFN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Demethyleneberberine chloride
CAS: 16705-03-6
CID: 363208
Formula: C19H18ClNO4
MW: 359.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight359.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass359.0924357
Monoisotopic Mass359.0924357
Topological Polar Surface Area62.8 Ų
Heavy Atom Count25
Formal Charge0
Complexity447
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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