Record No. 1 of 9

ID1105
NameAlangiside
Pubchem ID442161
KEGG IDC09330
SourceAlangium longiflorum
TypeNatural
FunctionAnthelmintic
Drug Like PropertiesNo
Molecular Weight505.51
Exact mass505.194796
Molecular formulaC25H31NO10
XlogP-0.1
Topological Polar Surface Area158
H-Bond Donor5
H-Bond Acceptor10
Rotational Bond Count5
IUPAC NameN/A
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECOC1=C(C=C2C3CC4C(C(OC=C4C(=O)N3CCC2=C1)OC5C(C(C(C(O5)CO)O)O)O)C=C)O
Isomeric SMILECOC1=C(C=C2[C@H]3C[C@H]4[C@H]([C@@H](OC=C4C(=O)N3CCC2=C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C)O
Drugpediawiki
References1. Source  
2. Function  
3. All Records  
Record No. 2 of 9

ID1702
NameCephaelin
Pubchem ID442195
KEGG IDC09390
SourceAlangium longiflorum
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
Drugpediawiki
References1. Sakurai,Phytochem.,67,(2006),894
2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
3. Source  
4. Function  
5. All Records  
Record No. 3 of 9

ID1717
NameCephaelin
Pubchem ID442195
KEGG IDC09390
SourceAlangium longiflorum
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. Sakurai,Phytochem.,67,(2006),894
2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
3. Source  
4. Function  
5. All Records  
Record No. 4 of 9

ID2068
NameEmetine
Pubchem ID10219
KEGG IDC09421
SourceAlangium longiflorum
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. Sakurai,Phytochem.,67,(2006),894
2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
3. Source  
4. Function  
5. All Records  
Record No. 5 of 9

ID2073
NameEmetine
Pubchem ID10219
KEGG IDC09421
SourceAlangium longiflorum
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. Sakurai,Phytochem.,67,(2006),894
2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
3. Source  
4. Function  
5. All Records  
Record No. 6 of 9

ID2078
NameEmetine
Pubchem ID10219
KEGG IDC09421
SourceAlangium longiflorum
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. Sakurai,Phytochem.,67,(2006),894
2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
3. Source  
4. Function  
5. All Records  
Record No. 7 of 9

ID2083
NameEmetine
Pubchem ID10219
KEGG IDC09421
SourceAlangium longiflorum
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. Sakurai,Phytochem.,67,(2006),894
2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
3. Source  
4. Function  
5. All Records  
Record No. 8 of 9

ID2088
NameEmetine
Pubchem ID10219
KEGG IDC09421
SourceAlangium longiflorum
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. Sakurai,Phytochem.,67,(2006),894
2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
3. Source  
4. Function  
5. All Records  
Record No. 9 of 9

ID2093
NameEmetine
Pubchem ID10219
KEGG IDC09421
SourceAlangium longiflorum
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. Sakurai,Phytochem.,67,(2006),894
2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
3. Source  
4. Function  
5. All Records