Record No. 1 of 13

ID1095
NameAlamarine
Pubchem ID442157
KEGG IDC09326
SourceAlangium lamarckii
TypeNatural
Functionlaxative
Drug Like PropertiesYes
Molecular Weight338.36
Exact mass338.126657
Molecular formulaC19H18N2O4
XlogP1.2
Topological Polar Surface Area82.9
H-Bond Donor2
H-Bond Acceptor5
Rotational Bond Count2
IUPAC NameN/A
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECC(C1=C2C=C3C4=CC(=C(C=C4CCN3C(=O)C2=CN=C1)OC)O)O
Isomeric SMILEC[C@H](C1=C2C=C3C4=CC(=C(C=C4CCN3C(=O)C2=CN=C1)OC)O)O
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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 13

ID1096
NameAlangicine
Pubchem ID5460436
KEGG IDC09327
SourceAlangium lamarckii
TypeNatural
Functionlaxative
Drug Like PropertiesYes
Molecular Weight480.60
Exact mass480.262422
Molecular formulaC28H36N2O5
XlogP3.6
Topological Polar Surface Area80.3
H-Bond Donor2
H-Bond Acceptor7
Rotational Bond Count6
IUPAC Name1-[[(2R,3R,11bS)-3-ethyl-8-hydroxy-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=C(C(=C(C=C3C2CC1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC)O
Isomeric SMILECC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC)O
Drugpediawiki
References1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
2. Source  
3. Function  
4. All Records  
Record No. 3 of 13

ID1097
NameAlangicine
Pubchem ID5460436
KEGG IDC09327
SourceAlangium lamarckii
TypeNatural
FunctionAnthelmintic
Drug Like PropertiesYes
Molecular Weight480.60
Exact mass480.262422
Molecular formulaC28H36N2O5
XlogP3.6
Topological Polar Surface Area80.3
H-Bond Donor2
H-Bond Acceptor7
Rotational Bond Count6
IUPAC Name1-[[(2R,3R,11bS)-3-ethyl-8-hydroxy-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=C(C(=C(C=C3C2CC1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC)O
Isomeric SMILECC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC)O
Drugpediawiki
References1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
2. Source  
3. Function  
4. All Records  
Record No. 4 of 13

ID1098
NameAlangicine
Pubchem ID5460436
KEGG IDC09327
SourceAlangium lamarckii
TypeNatural
FunctionAntileprotic
Drug Like PropertiesYes
Molecular Weight480.60
Exact mass480.262422
Molecular formulaC28H36N2O5
XlogP3.6
Topological Polar Surface Area80.3
H-Bond Donor2
H-Bond Acceptor7
Rotational Bond Count6
IUPAC Name1-[[(2R,3R,11bS)-3-ethyl-8-hydroxy-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=C(C(=C(C=C3C2CC1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC)O
Isomeric SMILECC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC)O
Drugpediawiki
References1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
2. Source  
3. Function  
4. All Records  
Record No. 5 of 13

ID1099
NameAlangimarckine
Pubchem ID442159
KEGG IDC09328
SourceAlangium lamarckii
TypeNatural
FunctionAnthelmintic
Drug Like PropertiesYes
Molecular Weight475.62
Exact mass475.283492
Molecular formulaC29H37N3O3
XlogP4.6
Topological Polar Surface Area69.8
H-Bond Donor3
H-Bond Acceptor5
Rotational Bond Count5
IUPAC Name(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-8-ol
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECCC1CN2CCC3=C(C(=C(C=C3C2CC1CC4C5=C(CCN4)C6=CC=CC=C6N5)OC)OC)O
Isomeric SMILECC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)OC)OC)O
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References1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
2. Source  
3. Function  
4. All Records  
Record No. 6 of 13

ID1100
NameAlangimarine
Pubchem ID442160
KEGG IDC09329
SourceAlangium lamarckii
TypeNatural
Functionlaxative
Drug Like PropertiesYes
Molecular Weight320.34
Exact mass320.116092
Molecular formulaC19H16N2O3
XlogP2.5
Topological Polar Surface Area62.7
H-Bond Donor1
H-Bond Acceptor4
Rotational Bond Count2
IUPAC NameN/A
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECOC1=C(C=C2C(=C1)CCN3C2=CC4=C(C=NC=C4C3=O)C=C)O
Isomeric SMILEN/A
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References1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
2. Source  
3. Function  
4. All Records  
Record No. 7 of 13

ID1101
NameAlangimarine
Pubchem ID442160
KEGG IDC09329
SourceAlangium lamarckii
TypeNatural
FunctionVermifuge
Drug Like PropertiesYes
Molecular Weight320.34
Exact mass320.116092
Molecular formulaC19H16N2O3
XlogP2.5
Topological Polar Surface Area62.7
H-Bond Donor1
H-Bond Acceptor4
Rotational Bond Count2
IUPAC NameN/A
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECOC1=C(C=C2C(=C1)CCN3C2=CC4=C(C=NC=C4C3=O)C=C)O
Isomeric SMILEN/A
Drugpediawiki
References1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
2. Source  
3. Function  
4. All Records  
Record No. 8 of 13

ID1102
NameAlangimarine
Pubchem ID442160
KEGG IDC09329
SourceAlangium lamarckii
TypeNatural
FunctionAntileprotic
Drug Like PropertiesYes
Molecular Weight320.34
Exact mass320.116092
Molecular formulaC19H16N2O3
XlogP2.5
Topological Polar Surface Area62.7
H-Bond Donor1
H-Bond Acceptor4
Rotational Bond Count2
IUPAC NameN/A
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECOC1=C(C=C2C(=C1)CCN3C2=CC4=C(C=NC=C4C3=O)C=C)O
Isomeric SMILEN/A
Drugpediawiki
References1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
2. Source  
3. Function  
4. All Records  
Record No. 9 of 13

ID1104
NameAlangiside
Pubchem ID442161
KEGG IDC09330
SourceAlangium lamarckii
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
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References1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
2. Source  
3. Function  
4. All Records  
Record No. 10 of 13

ID1160
NameAnkorine
Pubchem ID442166
KEGG IDC09337
SourceAlangium lamarckii
TypeNatural
FunctionHypotensive
Drug Like PropertiesYes
Molecular Weight335.44
Exact mass335.209658
Molecular formulaC19H29NO4
XlogP2.6
Topological Polar Surface Area62.2
H-Bond Donor2
H-Bond Acceptor5
Rotational Bond Count5
IUPAC Name(2R,3R,11bS)-3-ethyl-2-(2-hydroxyethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-8-ol
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECCC1CN2CCC3=C(C(=C(C=C3C2CC1CCO)OC)OC)O
Isomeric SMILECC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CCO)OC)OC)O
Drugpediawiki
References1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
2. Source  
3. Function  
4. All Records  
Record No. 11 of 13

ID1701
NameCephaelin
Pubchem ID442195
KEGG IDC09390
SourceAlangium lamarckii
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. 12 of 13

ID1716
NameCephaelin
Pubchem ID442195
KEGG IDC09390
SourceAlangium lamarckii
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
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References1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21
2. Source  
3. Function  
4. All Records  
Record No. 13 of 13

ID3032
NamePsychotrine
Pubchem ID5462438
KEGG IDC09612
SourceAlangium lamarckii
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