Record No. 1 of 5

ID1732
NameCepharadione A
Pubchem ID94577
KEGG IDN/A
SourcePiper caninum
TypeNatural
FunctionDNA Topoisomerse antagonist
Drug Like PropertiesYes
Molecular Weight305.28
Exact mass305.068808
Molecular formulaC18H11NO4
XlogP3.2
Topological Polar Surface Area55.8
H-Bond Donor0
H-Bond Acceptor4
Rotational Bond Count0
IUPAC NameN/A
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECN1C2=CC3=CC=CC=C3C4=C2C(=CC5=C4OCO5)C(=O)C1=O
Isomeric SMILEN/A
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Record No. 2 of 5

ID1935
NameCoralyne
Pubchem ID23306
KEGG IDN/A
SourceDerivative of berberine
TypeUnknown
FunctionDNA Topoisomerse antagonist
Drug Like PropertiesNo
Molecular Weight399.87
Exact mass399.123736
Molecular formulaC22H22ClNO4
XlogPN/A
Topological Polar Surface Area41
H-Bond Donor0
H-Bond Acceptor5
Rotational Bond Count4
IUPAC Name2,3,10,11-tetramethoxy-8-methylisoquinolino[3,2-a]isoquinolin-7-iumchloride
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECC1=C2C=C(C(=CC2=CC3=[N+]1C=CC4=CC(=C(C=C43)OC)OC)OC)OC.[Cl-]
Isomeric SMILEN/A
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Record No. 3 of 5

ID1936
NameCoralyne
Pubchem ID23307
KEGG IDN/A
SourceN/A
TypeUnknown
FunctionDNA Topoisomerse antagonist
Drug Like PropertiesNo
Molecular Weight364.41
Exact mass364.154883
Molecular formulaC22H22NO4+
XlogP5.6
Topological Polar Surface Area41
H-Bond Donor0
H-Bond Acceptor4
Rotational Bond Count4
IUPAC Name2,3,10,11-tetramethoxy-8-methylisoquinolino[3,2-a]isoquinolin-7-ium
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECC1=C2C=C(C(=CC2=CC3=[N+]1C=CC4=CC(=C(C=C43)OC)OC)OC)OC
Isomeric SMILEN/A
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Record No. 4 of 5

ID1937
NameCoralyne
Pubchem ID38198
KEGG IDN/A
SourceN/A
TypeUnknown
FunctionDNA Topoisomerse antagonist
Drug Like PropertiesNo
Molecular Weight503.52
Exact mass503.125002
Molecular formulaC24H25NO9S
XlogPN/A
Topological Polar Surface Area136
H-Bond Donor1
H-Bond Acceptor9
Rotational Bond Count5
IUPAC Name2-hydroxy-2-oxoethanesulfonate;2,3,10,11-tetramethoxy-8-methylisoquinolino[3,2-a]isoquinolin-7-ium
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECC1=C2C=C(C(=CC2=CC3=[N+]1C=CC4=CC(=C(C=C43)OC)OC)OC)OC.C(C(=O)O)S(=O)(=O)[O-]
Isomeric SMILEN/A
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Record No. 5 of 5

ID2875
NameOxophoebine
Pubchem ID159317
KEGG IDN/A
SourceXylopia aethiopica
TypeNatural
FunctionDNA Topoisomerse antagonist
Drug Like PropertiesYes
Molecular Weight365.34
Exact mass365.089937
Molecular formulaC20H15NO6
XlogP3.3
Topological Polar Surface Area76.1
H-Bond Donor0
H-Bond Acceptor7
Rotational Bond Count3
IUPAC NameN/A
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECOC1=C(C(=C2C3=CC4=C(C=C3C(=O)C5=NC=CC1=C25)OCO4)OC)OC
Isomeric SMILEN/A
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