Record No. 1 of 8

ID1230
NameAsimilobine-2-O-glucoside
Pubchem ID158546
KEGG IDN/A
SourceStephania pierrei
TypeNatural
FunctionCytotoxic
Drug Like PropertiesYes
Molecular Weight429.46
Exact mass429.178752
Molecular formulaC23H27NO7
XlogP0.8
Topological Polar Surface Area121
H-Bond Donor5
H-Bond Acceptor8
Rotational Bond Count4
IUPAC NameN/A
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECOC1=C(C=C2CCNC3C2=C1C4=CC=CC=C4C3)OC5C(C(C(C(O5)CO)O)O)O
Isomeric SMILECOC1=C(C=C2CCN[C@H]3C2=C1C4=CC=CC=C4C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
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Record No. 2 of 8

ID1231
NameAsimilobine-2-O-glucoside
Pubchem ID158546
KEGG IDN/A
SourceStephania pierrei
TypeNatural
FunctionAntimalarial
Drug Like PropertiesYes
Molecular Weight429.46
Exact mass429.178752
Molecular formulaC23H27NO7
XlogP0.8
Topological Polar Surface Area121
H-Bond Donor5
H-Bond Acceptor8
Rotational Bond Count4
IUPAC NameN/A
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECOC1=C(C=C2CCNC3C2=C1C4=CC=CC=C4C3)OC5C(C(C(C(O5)CO)O)O)O
Isomeric SMILECOC1=C(C=C2CCN[C@H]3C2=C1C4=CC=CC=C4C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
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Record No. 3 of 8

ID1322
NameBerbamunine
Pubchem ID440585
KEGG IDC05177
SourceStephania pierrei
TypeNatural
FunctionCytotoxic
Drug Like PropertiesNo
Molecular Weight596.71
Exact mass596.288637
Molecular formulaC36H40N2O6
XlogP6
Topological Polar Surface Area94.9
H-Bond Donor3
H-Bond Acceptor8
Rotational Bond Count8
IUPAC Name(1R)-1-[[4-hydroxy-3-[4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC
Isomeric SMILECN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC
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Record No. 4 of 8

ID1802
NameCoclaurine
Pubchem ID160487
KEGG IDC06161
SourceStephania pierrei
TypeNatural
FunctionAnti-HIV
Drug Like PropertiesYes
Molecular Weight285.34
Exact mass285.136493
Molecular formulaC17H19NO3
XlogP2.6
Topological Polar Surface Area61.7
H-Bond Donor3
H-Bond Acceptor4
Rotational Bond Count3
IUPAC Name(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECOC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O
Isomeric SMILECOC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O
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Record No. 5 of 8

ID1986
NameDaphnandrine
Pubchem ID442214
KEGG IDC09415
SourceStephania pierrei
TypeNatural
FunctionAntiprotozoal
Drug Like PropertiesNo
Molecular Weight594.70
Exact mass594.272987
Molecular formulaC36H38N2O6
XlogP5.9
Topological Polar Surface Area81.7
H-Bond Donor2
H-Bond Acceptor8
Rotational Bond Count3
IUPAC NameN/A
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6)OC)O3)OC)O)OC
Isomeric SMILECN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6)OC)O3)OC)O)OC
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Record No. 6 of 8

ID2800
NameNordicentrine
Pubchem ID168363
KEGG IDN/A
SourceStephania pierrei
TypeNatural
FunctionAntimalarial
Drug Like PropertiesYes
Molecular Weight325.36
Exact mass325.131408
Molecular formulaC19H19NO4
XlogP2.8
Topological Polar Surface Area49
H-Bond Donor1
H-Bond Acceptor5
Rotational Bond Count2
IUPAC NameN/A
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECOC1=C(C=C2C(=C1)CC3C4=C2C5=C(C=C4CCN3)OCO5)OC
Isomeric SMILECOC1=C(C=C2C(=C1)C[C@H]3C4=C2C5=C(C=C4CCN3)OCO5)OC
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Record No. 7 of 8

ID3323
NameTetrahydropalmatine
Pubchem ID72301
KEGG IDC02890
SourceStephania pierrei
TypeNatural
FunctionCytotoxic
Drug Like PropertiesYes
Molecular Weight355.43
Exact mass355.178358
Molecular formulaC21H25NO4
XlogP3.2
Topological Polar Surface Area40.2
H-Bond Donor0
H-Bond Acceptor5
Rotational Bond Count4
IUPAC Name(13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECOC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC
Isomeric SMILECOC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC
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Record No. 8 of 8

ID3346
NameTetrahydropalmatine
Pubchem ID72301
KEGG IDC02890
SourceStephania pierrei
TypeNatural
FunctionTranquilizer
Drug Like PropertiesYes
Molecular Weight355.43
Exact mass355.178358
Molecular formulaC21H25NO4
XlogP3.2
Topological Polar Surface Area40.2
H-Bond Donor0
H-Bond Acceptor5
Rotational Bond Count4
IUPAC Name(13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECOC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC
Isomeric SMILECOC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC
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