BIADB: A Database for Benzylisoquinoline Alkaloids

Record No - 1 of 1
ID2685
NameMetocurine
Pubchem ID21233
KEGG IDC07919
SourceCyclea hainanensis
TypeNatural
Functionmuscle relaxant
Drug Like PropertiesNo
Molecular Weight652.82
Exact mass652.351237
Molecular formulaC40H48N2O6+2
XlogP6.7
Topological Polar Surface Area55.4
H-Bond Donor0
H-Bond Acceptor6
Rotational Bond Count4
IUPAC NameN/A
Structure
   
SDF file
MOL file
PDB file
Canonical SMILEC[N+]1(CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC)C
Isomeric SMILEC[N+]1(CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC)C
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