Record No. 1 of 6

ID2067
NameEmetine
Pubchem ID10219
KEGG IDC09421
SourceUragoga acuminata
TypeNatural
FunctionAntiprotozoal
Drug Like PropertiesYes
Molecular Weight480.64
Exact mass480.298808
Molecular formulaC29H40N2O4
XlogP4.7
Topological Polar Surface Area52.2
H-Bond Donor1
H-Bond Acceptor6
Rotational Bond Count7
IUPAC Name(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
Isomeric SMILECC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
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Record No. 2 of 6

ID2072
NameEmetine
Pubchem ID10219
KEGG IDC09421
SourceUragoga acuminata
TypeNatural
FunctionAntiparasitic
Drug Like PropertiesYes
Molecular Weight480.64
Exact mass480.298808
Molecular formulaC29H40N2O4
XlogP4.7
Topological Polar Surface Area52.2
H-Bond Donor1
H-Bond Acceptor6
Rotational Bond Count7
IUPAC Name(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
Isomeric SMILECC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
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Record No. 3 of 6

ID2077
NameEmetine
Pubchem ID10219
KEGG IDC09421
SourceUragoga acuminata
TypeNatural
FunctionProtein synthesis inhibitor
Drug Like PropertiesYes
Molecular Weight480.64
Exact mass480.298808
Molecular formulaC29H40N2O4
XlogP4.7
Topological Polar Surface Area52.2
H-Bond Donor1
H-Bond Acceptor6
Rotational Bond Count7
IUPAC Name(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
Isomeric SMILECC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
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Record No. 4 of 6

ID2082
NameEmetine
Pubchem ID10219
KEGG IDC09421
SourceUragoga acuminata
TypeNatural
FunctionAnticancer
Drug Like PropertiesYes
Molecular Weight480.64
Exact mass480.298808
Molecular formulaC29H40N2O4
XlogP4.7
Topological Polar Surface Area52.2
H-Bond Donor1
H-Bond Acceptor6
Rotational Bond Count7
IUPAC Name(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
Isomeric SMILECC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
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Record No. 5 of 6

ID2087
NameEmetine
Pubchem ID10219
KEGG IDC09421
SourceUragoga acuminata
TypeNatural
FunctionCytotoxic
Drug Like PropertiesYes
Molecular Weight480.64
Exact mass480.298808
Molecular formulaC29H40N2O4
XlogP4.7
Topological Polar Surface Area52.2
H-Bond Donor1
H-Bond Acceptor6
Rotational Bond Count7
IUPAC Name(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
Isomeric SMILECC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
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Record No. 6 of 6

ID2092
NameEmetine
Pubchem ID10219
KEGG IDC09421
SourceUragoga acuminata
TypeNatural
FunctionAntiviral
Drug Like PropertiesYes
Molecular Weight480.64
Exact mass480.298808
Molecular formulaC29H40N2O4
XlogP4.7
Topological Polar Surface Area52.2
H-Bond Donor1
H-Bond Acceptor6
Rotational Bond Count7
IUPAC Name(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
Isomeric SMILECC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
Drugpediawiki
References1. Source  
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