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Cephaeline

CAT: 1568-C18305-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:1568-C18305-5mgSize:5 mg
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CAS Number
483-17-0
Molecular Formula
C28H38N2O4
Additionnal Information
Cephaeline ((-) -Cephaeline; NSC 32944 free base), a desmethyl analog of emetine, is a potent Zika virus (ZIKV) and Ebola virus (EBOV) infection inhibitor. Cephaeline is also an, histone H3 acetylation inducer and inhibits cellular viability, growth, and migration of mucoepidermoid carcinoma cancer stem cells.

Chemical Information

Cephaeline

Cephaeline is a pyridoisoquinoline comprising emetam having a hydroxy group at the 6'-position and methoxy substituents at the 7'-, 10- and 11-positions. It is a conjugate base of a cephaeline(2+). It derives from a hydride of an emetan.

CAS Number483-17-0
PubChem CID442195
IUPAC Name(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
Molecular FormulaC28H38N2O4
Molecular Weight466.6
XLogP4.4
Topological Polar Surface Area63.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity664
SMILES
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)O)OC)OC)OC
InChI
InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1
InChIKey
DTGZHCFJNDAHEN-OZEXIGSWSA-N
Chemical Structure
2D Structure
2D structure of Cephaeline
CAS: 483-17-0
CID: 442195
Formula: C28H38N2O4
MW: 466.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight466.6
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass466.28315770
Monoisotopic Mass466.28315770
Topological Polar Surface Area63.2 Ų
Heavy Atom Count34
Formal Charge0
Complexity664
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
AB1725Cephaeline
TQ0109-01Cephaeline dihydrochloride
444189-01Cephaeline Hydrobromide
MBS3610252-01Cephaeline hydrochloride
TBZ2522Cephaeline dihydrobromide
MBS5764365(-)-Cephaeline dihydrochloride

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