Record No. 1 of 12

ID1703
NameCephaelin
Pubchem ID442195
KEGG IDC09390
SourceCephaelis ipecacuanha
TypeNatural
FunctionAnti-amoebic
Drug Like PropertiesYes
Molecular Weight466.61
Exact mass466.283158
Molecular formulaC28H38N2O4
XlogP4.4
Topological Polar Surface Area63.2
H-Bond Donor2
H-Bond Acceptor6
Rotational Bond Count6
IUPAC Name(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)O)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)O)OC)OC)OC
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References1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
2. Source  
3. Function  
4. All Records  
Record No. 2 of 12

ID1718
NameCephaelin
Pubchem ID442195
KEGG IDC09390
SourceCephaelis ipecacuanha
TypeNatural
FunctionProtein synthesis inhibitor
Drug Like PropertiesYes
Molecular Weight466.61
Exact mass466.283158
Molecular formulaC28H38N2O4
XlogP4.4
Topological Polar Surface Area63.2
H-Bond Donor2
H-Bond Acceptor6
Rotational Bond Count6
IUPAC Name(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)O)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)O)OC)OC)OC
Drugpediawiki
References1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
2. Source  
3. Function  
4. All Records  
Record No. 3 of 12

ID2061
NameEmetamine
Pubchem ID442217
KEGG IDC09420
SourceCephaelis ipecacuanha
TypeNatural
FunctionExpectorant
Drug Like PropertiesNo
Molecular Weight476.61
Exact mass476.267508
Molecular formulaC29H36N2O4
XlogP5.4
Topological Polar Surface Area53.1
H-Bond Donor0
H-Bond Acceptor6
Rotational Bond Count7
IUPAC Name(2R,3R,11bS)-2-[(6,7-dimethoxyisoquinolin-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=C3C2CC1CC4=NC=CC5=CC(=C(C=C54)OC)OC)OC)OC
Isomeric SMILECC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=NC=CC5=CC(=C(C=C54)OC)OC)OC)OC
Drugpediawiki
References1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
2. Source  
3. Function  
4. All Records  
Record No. 4 of 12

ID2063
NameEmetamine
Pubchem ID442217
KEGG IDC09420
SourceCephaelis ipecacuanha
TypeNatural
FunctionEmetic
Drug Like PropertiesNo
Molecular Weight476.61
Exact mass476.267508
Molecular formulaC29H36N2O4
XlogP5.4
Topological Polar Surface Area53.1
H-Bond Donor0
H-Bond Acceptor6
Rotational Bond Count7
IUPAC Name(2R,3R,11bS)-2-[(6,7-dimethoxyisoquinolin-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=C3C2CC1CC4=NC=CC5=CC(=C(C=C54)OC)OC)OC)OC
Isomeric SMILECC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=NC=CC5=CC(=C(C=C54)OC)OC)OC)OC
Drugpediawiki
References1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
2. Source  
3. Function  
4. All Records  
Record No. 5 of 12

ID2065
NameEmetamine
Pubchem ID442217
KEGG IDC09420
SourceCephaelis ipecacuanha
TypeNatural
FunctionAnti-amoebic
Drug Like PropertiesNo
Molecular Weight476.61
Exact mass476.267508
Molecular formulaC29H36N2O4
XlogP5.4
Topological Polar Surface Area53.1
H-Bond Donor0
H-Bond Acceptor6
Rotational Bond Count7
IUPAC Name(2R,3R,11bS)-2-[(6,7-dimethoxyisoquinolin-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=C3C2CC1CC4=NC=CC5=CC(=C(C=C54)OC)OC)OC)OC
Isomeric SMILECC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=NC=CC5=CC(=C(C=C54)OC)OC)OC)OC
Drugpediawiki
References1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
2. Source  
3. Function  
4. All Records  
Record No. 6 of 12

ID2070
NameEmetine
Pubchem ID10219
KEGG IDC09421
SourceCephaelis ipecacuanha
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
Drugpediawiki
References1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
2. Source  
3. Function  
4. All Records  
Record No. 7 of 12

ID2075
NameEmetine
Pubchem ID10219
KEGG IDC09421
SourceCephaelis ipecacuanha
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
Drugpediawiki
References1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
2. Source  
3. Function  
4. All Records  
Record No. 8 of 12

ID2080
NameEmetine
Pubchem ID10219
KEGG IDC09421
SourceCephaelis ipecacuanha
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
Drugpediawiki
References1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
2. Source  
3. Function  
4. All Records  
Record No. 9 of 12

ID2085
NameEmetine
Pubchem ID10219
KEGG IDC09421
SourceCephaelis ipecacuanha
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
Drugpediawiki
References1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
2. Source  
3. Function  
4. All Records  
Record No. 10 of 12

ID2090
NameEmetine
Pubchem ID10219
KEGG IDC09421
SourceCephaelis ipecacuanha
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
Drugpediawiki
References1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
2. Source  
3. Function  
4. All Records  
Record No. 11 of 12

ID2095
NameEmetine
Pubchem ID10219
KEGG IDC09421
SourceCephaelis ipecacuanha
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. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
2. Source  
3. Function  
4. All Records  
Record No. 12 of 12

ID3034
NamePsychotrine
Pubchem ID5462438
KEGG IDC09612
SourceCephaelis ipecacuanha
TypeNatural
FunctionAnti-amoebic
Drug Like PropertiesYes
Molecular Weight464.60
Exact mass464.267508
Molecular formulaC28H36N2O4
XlogP4
Topological Polar Surface Area60
H-Bond Donor1
H-Bond Acceptor6
Rotational Bond Count6
IUPAC Name1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinolin-6-one
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECCC1CN2CCC3=CC(=C(C=C3C2CC1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC
Isomeric SMILECC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC
Drugpediawiki
References1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
2. Source  
3. Function  
4. All Records