BIAdb: A Database for Benzylisoquinoline Alkaloids

Record No. 1 of 3

ID	2685
Name	Metocurine
Pubchem ID	21233
KEGG ID	C07919
Source	Cyclea hainanensis
Type	Natural
Function	muscle relaxant
Drug Like Properties	No
Molecular Weight	652.82
Exact mass	652.351237
Molecular formula	C₄₀H₄₈N₂O₆+₂
XlogP	6.7
Topological Polar Surface Area	55.4
H-Bond Donor	0
H-Bond Acceptor	6
Rotational Bond Count	4
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C[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 SMILE	C[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
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 2 of 3

ID	2686
Name	Metocurine
Pubchem ID	24244
KEGG ID	D00761
Source	Cyclea hainanensis
Type	Natural
Function	Neuromuscular blocking agent
Drug Like Properties	No
Molecular Weight	906.63
Exact mass	906.160173
Molecular formula	C₄₀H₄₈I₂N₂O₆
XlogP	N/A
Topological Polar Surface Area	55.4
H-Bond Donor	0
H-Bond Acceptor	8
Rotational Bond Count	4
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C[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.[I-].[I-]
Isomeric SMILE	C[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.[I-].[I-]
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 3 of 3

ID	2687
Name	Metocurine
Pubchem ID	24244
KEGG ID	D00761
Source	Cyclea hainanensis
Type	Natural
Function	Anesthesia adjuvant
Drug Like Properties	No
Molecular Weight	906.63
Exact mass	906.160173
Molecular formula	C₄₀H₄₈I₂N₂O₆
XlogP	N/A
Topological Polar Surface Area	55.4
H-Bond Donor	0
H-Bond Acceptor	8
Rotational Bond Count	4
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C[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.[I-].[I-]
Isomeric SMILE	C[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.[I-].[I-]
Drugpedia	wiki
References	1. Source 2. Function 3. All Records