BIAdb: A Database for Benzylisoquinoline Alkaloids

Record No. 1 of 8

ID	1370
Name	Berberine
Pubchem ID	2353
KEGG ID	D06817
Source	Thalictrum flavum
Type	Natural
Function	Antiparasitic
Drug Like Properties	Yes
Molecular Weight	336.36
Exact mass	336.123583
Molecular formula	C₂₀H₁₈NO₄+
XlogP	3.6
Topological Polar Surface Area	40.8
H-Bond Donor	0
H-Bond Acceptor	4
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 2 of 8

ID	1422
Name	Berberine
Pubchem ID	2353
KEGG ID	D06817
Source	Thalictrum flavum
Type	Natural
Function	Antifungal
Drug Like Properties	Yes
Molecular Weight	336.36
Exact mass	336.123583
Molecular formula	C₂₀H₁₈NO₄+
XlogP	3.6
Topological Polar Surface Area	40.8
H-Bond Donor	0
H-Bond Acceptor	4
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 3 of 8

ID	1474
Name	Berberine
Pubchem ID	2353
KEGG ID	D06817
Source	Thalictrum flavum
Type	Natural
Function	Antidiarrheal
Drug Like Properties	Yes
Molecular Weight	336.36
Exact mass	336.123583
Molecular formula	C₂₀H₁₈NO₄+
XlogP	3.6
Topological Polar Surface Area	40.8
H-Bond Donor	0
H-Bond Acceptor	4
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 4 of 8

ID	2212
Name	Glaucine
Pubchem ID	16754
KEGG ID	C09446
Source	Thalictrum flavum
Type	Natural
Function	Antitussive
Drug Like Properties	Yes
Molecular Weight	355.43
Exact mass	355.178358
Molecular formula	C₂₁H₂₅NO₄
XlogP	3.4
Topological Polar Surface Area	40.2
H-Bond Donor	0
H-Bond Acceptor	5
Rotational Bond Count	4
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)OC)OC
Isomeric SMILE	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC
Drugpedia	wiki
References	1. Velcheva,Acta Pharm.Nord.,4,(1992),57 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 5 of 8

ID	2241
Name	Glaucine
Pubchem ID	16754
KEGG ID	C09446
Source	Thalictrum flavum
Type	Natural
Function	Antioxidant
Drug Like Properties	Yes
Molecular Weight	355.43
Exact mass	355.178358
Molecular formula	C₂₁H₂₅NO₄
XlogP	3.4
Topological Polar Surface Area	40.2
H-Bond Donor	0
H-Bond Acceptor	5
Rotational Bond Count	4
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)OC)OC
Isomeric SMILE	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC
Drugpedia	wiki
References	1. Velcheva,Acta Pharm.Nord.,4,(1992),57 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 6 of 8

ID	3385
Name	Thalicarpine
Pubchem ID	21470
KEGG ID	C09655
Source	Thalictrum flavum
Type	Natural
Function	Antimicrobial
Drug Like Properties	No
Molecular Weight	696.83
Exact mass	696.341067
Molecular formula	C₄₁H₄₈N₂O₈
XlogP	6.7
Topological Polar Surface Area	80.3
H-Bond Donor	0
H-Bond Acceptor	10
Rotational Bond Count	11
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC
Isomeric SMILE	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 7 of 8

ID	3395
Name	Thalidasine
Pubchem ID	159795
KEGG ID	C09656
Source	Thalictrum flavum
Type	Natural
Function	Antimicrobial
Drug Like Properties	No
Molecular Weight	652.78
Exact mass	652.314852
Molecular formula	C₃₉H₄₄N₂O₇
XlogP	6.4
Topological Polar Surface Area	71.1
H-Bond Donor	0
H-Bond Acceptor	9
Rotational Bond Count	5
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC
Isomeric SMILE	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC
Drugpedia	wiki
References	1. Velcheva,Acta Pharm.Nord.,4,(1992),57 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 8 of 8

ID	3401
Name	Thalidasine
Pubchem ID	159795
KEGG ID	C09656
Source	Thalictrum flavum
Type	Natural
Function	Hypotensive
Drug Like Properties	No
Molecular Weight	652.78
Exact mass	652.314852
Molecular formula	C₃₉H₄₄N₂O₇
XlogP	6.4
Topological Polar Surface Area	71.1
H-Bond Donor	0
H-Bond Acceptor	9
Rotational Bond Count	5
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC
Isomeric SMILE	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC
Drugpedia	wiki
References	1. Velcheva,Acta Pharm.Nord.,4,(1992),57 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records