BIAdb: A Database for Benzylisoquinoline Alkaloids

Record No. 1 of 5

ID	1934
Name	Coptisine
Pubchem ID	72322
KEGG ID	N/A
Source	Coptis japonica
Type	Natural
Function	Antispasmodic
Drug Like Properties	Yes
Molecular Weight	320.32
Exact mass	320.092283
Molecular formula	C₁₉H₁₄NO₄+
XlogP	3.5
Topological Polar Surface Area	40.8
H-Bond Donor	0
H-Bond Acceptor	4
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 2 of 5

ID	2870
Name	Opium
Pubchem ID	24840907
KEGG ID	N/A
Source	Papaver somniferum
Type	Natural
Function	Antispasmodic
Drug Like Properties	No
Molecular Weight	960.55
Exact mass	959.412373
Molecular formula	C₅₅H₆₂ClN₃O₁₀
XlogP	N/A
Topological Polar Surface Area	145
H-Bond Donor	4
H-Bond Acceptor	13
Rotational Bond Count	7
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.Cl
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)OC3[C@H](C=C4)O.CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)OC3[C@H](C=C4)O.COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.Cl
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 3 of 5

ID	2871
Name	Opium
Pubchem ID	24840907
KEGG ID	N/A
Source	Papaver album
Type	Natural
Function	Antispasmodic
Drug Like Properties	No
Molecular Weight	960.55
Exact mass	959.412373
Molecular formula	C₅₅H₆₂ClN₃O₁₀
XlogP	N/A
Topological Polar Surface Area	145
H-Bond Donor	4
H-Bond Acceptor	13
Rotational Bond Count	7
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.Cl
Isomeric SMILE	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)OC3[C@H](C=C4)O.CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)OC3[C@H](C=C4)O.COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.Cl
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 4 of 5

ID	3212
Name	Scopolamine
Pubchem ID	517999
KEGG ID	N/A
Source	DATURA
Type	Natural
Function	Antispasmodic
Drug Like Properties	No
Molecular Weight	384.26
Exact mass	383.073221
Molecular formula	C₁₇H₂₂BrNO₄
XlogP	N/A
Topological Polar Surface Area	62.3
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	5
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.Br
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 5 of 5

ID	3213
Name	Scopolamine
Pubchem ID	517999
KEGG ID	N/A
Source	SCOPOLIA
Type	Natural
Function	Antispasmodic
Drug Like Properties	No
Molecular Weight	384.26
Exact mass	383.073221
Molecular formula	C₁₇H₂₂BrNO₄
XlogP	N/A
Topological Polar Surface Area	62.3
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	5
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.Br
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records