BIAdb: A Database for Benzylisoquinoline Alkaloids

Record No. 1 of 3

ID	3397
Name	Thalidasine
Pubchem ID	159795
KEGG ID	C09656
Source	Thalictrum havum
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. Duchevska,Acta Pharm.Nord.,1,(1989),363 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 2 of 3

ID	3403
Name	Thalidasine
Pubchem ID	159795
KEGG ID	C09656
Source	Thalictrum havum
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. Duchevska,Acta Pharm.Nord.,1,(1989),363 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 3 of 3

ID	3410
Name	Thalmidine
Pubchem ID	100230
KEGG ID	C09590
Source	Thalictrum havum
Type	Natural
Function	Anti-inflammatory
Drug Like Properties	No
Molecular Weight	622.75
Exact mass	622.304287
Molecular formula	C₃₈H₄₂N₂O₆
XlogP	6.7
Topological Polar Surface Area	61.9
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	CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
Isomeric SMILE	CN1CCC2=CC3=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
Drugpedia	wiki
References	1. Duchevska,Acta Pharm.Nord.,1,(1989),363 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records