BIAdb: A Database for Benzylisoquinoline Alkaloids

Record No. 1 of 2

ID	2270
Name	Hernandezine
Pubchem ID	72343
KEGG ID	C09461
Source	Thalictrum simplex
Type	Natural
Function	Anti-inflammatory
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(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC
Isomeric SMILE	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)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. 2 of 2

ID	3382
Name	Thalcimine
Pubchem ID	362568
KEGG ID	C09661
Source	Thalictrum simplex
Type	Natural
Function	Anticancer
Drug Like Properties	No
Molecular Weight	636.73
Exact mass	636.283552
Molecular formula	C₃₈H₄₀N₂O₇
XlogP	5.8
Topological Polar Surface Area	80.2
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=C3C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC3=C(C(=C2OC)OC)OC)OC)C=C5
Isomeric SMILE	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC3=C(C(=C2OC)OC)OC)OC)C=C5
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records