BIAdb: A Database for Benzylisoquinoline Alkaloids

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Citation: If you are using this server please cite:- Singla D, Sharma A, Kaur J, Panwar B, and Raghava GPS (2010): BIAdb: A curated database of benzylisoquinoline alkaloids. BMC Pharmacology 10:4.

Record No. 1 of 10

ID	2277
Name	Homochelidonine
Pubchem ID	164609
KEGG ID	C12257
Source	Chelidonium majus
Type	Natural
Function	Unknown
Drug Like Properties	Yes
Molecular Weight	369.41
Exact mass	369.157623
Molecular formula	C₂₁H₂₃NO₅
XlogP	2.3
Topological Polar Surface Area	60.4
H-Bond Donor	1
H-Bond Acceptor	6
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CC2=C(C=CC(=C2OC)OC)C3C1C4=CC5=C(C=C4CC3O)OCO5
Isomeric SMILE	CN1CC2=C(C=CC(=C2OC)OC)[C@@H]3[C@H]1C4=CC5=C(C=C4C[C@@H]3O)OCO5
Drugpedia	wiki
References	1. Lee,J.Chin.Chem.Soc.,38,(1991),389 2. Buzuk,Farmatisiya,40,(1991),37 3. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 4. Source 5. Function 6. All Records

Record No. 2 of 10

ID	3131
Name	Sanguinarine
Pubchem ID	5154
KEGG ID	C06162
Source	Chelidonium majus
Type	Natural
Function	Anti-inflammatory
Drug Like Properties	Yes
Molecular Weight	332.33
Exact mass	332.092283
Molecular formula	C₂₀H₁₄NO₄+
XlogP	4.4
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	C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 3 of 10

ID	3145
Name	Sanguinarine
Pubchem ID	5154
KEGG ID	C06162
Source	Chelidonium majus
Type	Natural
Function	Glutamate decarboxylase inhibitor
Drug Like Properties	Yes
Molecular Weight	332.33
Exact mass	332.092283
Molecular formula	C₂₀H₁₄NO₄+
XlogP	4.4
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	C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 4 of 10

ID	3159
Name	Sanguinarine
Pubchem ID	5154
KEGG ID	C06162
Source	Chelidonium majus
Type	Natural
Function	Antibacterial
Drug Like Properties	Yes
Molecular Weight	332.33
Exact mass	332.092283
Molecular formula	C₂₀H₁₄NO₄+
XlogP	4.4
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	C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 5 of 10

ID	3173
Name	Sanguinarine
Pubchem ID	5154
KEGG ID	C06162
Source	Chelidonium majus
Type	Natural
Function	Cytotoxic
Drug Like Properties	Yes
Molecular Weight	332.33
Exact mass	332.092283
Molecular formula	C₂₀H₁₄NO₄+
XlogP	4.4
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	C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 6 of 10

ID	3271
Name	Stylopine
Pubchem ID	440583
KEGG ID	C05175
Source	Chelidonium majus
Type	Natural
Function	Unknown
Drug Like Properties	Yes
Molecular Weight	323.34
Exact mass	323.115758
Molecular formula	C₁₉H₁₇NO₄
XlogP	3
Topological Polar Surface Area	40.2
H-Bond Donor	0
H-Bond Acceptor	5
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C1CN2CC3=C(CC2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6
Isomeric SMILE	C1CN2CC3=C(C[C@H]2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 7 of 10

ID	3457
Name	Ukrain
Pubchem ID	160027
KEGG ID	N/A
Source	Chelidonium majus
Type	Unknown
Function	Anticancer
Drug Like Properties	No
Molecular Weight	1303.37
Exact mass	1302.459617
Molecular formula	C₆₆H₇₅N₆O₁₈PS
XlogP	N/A
Topological Polar Surface Area	211
H-Bond Donor	9
H-Bond Acceptor	21
Rotational Bond Count	12
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C[N+]1(CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6)CCNP(=S)(NCC[N+]7(CC8=C(C=CC9=C8OCO9)C1C7C2=CC3=C(C=C2CC1O)OCO3)C)NCC[N+]1(CC2=C(C=CC3=C2OCO3)C2C1C1=CC3=C(C=C1CC2O)OCO3)C.[OH-].[OH-].[OH-]
Isomeric SMILE	C[N+]1(CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6)CCNP(=S)(NCC[N+]7(CC8=C(C=CC9=C8OCO9)[C@@H]1[C@H]7C2=CC3=C(C=C2C[C@@H]1O)OCO3)C)NCC[N+]1(CC2=C(C=CC3=C2OCO3)[C@@H]2[C@H]1C1=CC3=C(C=C1C[C@@H]2O)OCO3)C.[OH-].[OH-].[OH-]
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 8 of 10

ID	3458
Name	Ukrain
Pubchem ID	160028
KEGG ID	N/A
Source	Chelidonium majus
Type	Natural
Function	Anticancer
Drug Like Properties	No
Molecular Weight	1252.35
Exact mass	1251.451398
Molecular formula	C₆₆H₇₂N₆O₁₅PS+₃
XlogP	6.2
Topological Polar Surface Area	208
H-Bond Donor	6
H-Bond Acceptor	18
Rotational Bond Count	12
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C[N+]1(CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6)CCNP(=S)(NCC[N+]7(CC8=C(C=CC9=C8OCO9)C1C7C2=CC3=C(C=C2CC1O)OCO3)C)NCC[N+]1(CC2=C(C=CC3=C2OCO3)C2C1C1=CC3=C(C=C1CC2O)OCO3)C
Isomeric SMILE	C[N+]1(CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6)CCNP(=S)(NCC[N+]7(CC8=C(C=CC9=C8OCO9)[C@@H]1[C@H]7C2=CC3=C(C=C2C[C@@H]1O)OCO3)C)NCC[N+]1(CC2=C(C=CC3=C2OCO3)[C@@H]2[C@H]1C1=CC3=C(C=C1C[C@@H]2O)OCO3)C
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 9 of 10

ID	3459
Name	Ukrain
Pubchem ID	160028
KEGG ID	N/A
Source	Chelidonium majus
Type	Natural
Function	Cytotoxic
Drug Like Properties	No
Molecular Weight	1252.35
Exact mass	1251.451398
Molecular formula	C₆₆H₇₂N₆O₁₅PS+₃
XlogP	6.2
Topological Polar Surface Area	208
H-Bond Donor	6
H-Bond Acceptor	18
Rotational Bond Count	12
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C[N+]1(CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6)CCNP(=S)(NCC[N+]7(CC8=C(C=CC9=C8OCO9)C1C7C2=CC3=C(C=C2CC1O)OCO3)C)NCC[N+]1(CC2=C(C=CC3=C2OCO3)C2C1C1=CC3=C(C=C1CC2O)OCO3)C
Isomeric SMILE	C[N+]1(CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6)CCNP(=S)(NCC[N+]7(CC8=C(C=CC9=C8OCO9)[C@@H]1[C@H]7C2=CC3=C(C=C2C[C@@H]1O)OCO3)C)NCC[N+]1(CC2=C(C=CC3=C2OCO3)[C@@H]2[C@H]1C1=CC3=C(C=C1C[C@@H]2O)OCO3)C
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 10 of 10

ID	3460
Name	Ukrain
Pubchem ID	6918247
KEGG ID	N/A
Source	Chelidonium majus
Type	Natural
Function	Unknown
Drug Like Properties	No
Molecular Weight	1522.14
Exact mass	1520.316733
Molecular formula	C₆₆H₈₁Cl₆N₆O₁₈PS
XlogP	N/A
Topological Polar Surface Area	211
H-Bond Donor	15
H-Bond Acceptor	21
Rotational Bond Count	12
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C[N+]1(CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6)CCNP(=S)(NCC[N+]7(CC8=C(C=CC9=C8OCO9)C1C7C2=CC3=C(C=C2CC1O)OCO3)C)NCC[N+]1(CC2=C(C=CC3=C2OCO3)C2C1C1=CC3=C(C=C1CC2O)OCO3)C.[OH-].[OH-].[OH-].Cl.Cl.Cl.Cl.Cl.Cl
Isomeric SMILE	C[N+]1(CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6)CCNP(=S)(NCC[N+]7(CC8=C(C=CC9=C8OCO9)[C@@H]1[C@H]7C2=CC3=C(C=C2C[C@@H]1O)OCO3)C)NCC[N+]1(CC2=C(C=CC3=C2OCO3)[C@@H]2[C@H]1C1=CC3=C(C=C1C[C@@H]2O)OCO3)C.[OH-].[OH-].[OH-].Cl.Cl.Cl.Cl.Cl.Cl
Drugpedia	wiki
References	1. Source 2. Function 3. All Records