BIAdb: A Database for Benzylisoquinoline Alkaloids

Record No. 1 of 2

ID	2462
Name	Isothebaine
Pubchem ID	11281
KEGG ID	C09550
Source	Papaver pseudo-orientale
Type	Natural
Function	Analgesic
Drug Like Properties	Yes
Molecular Weight	311.37
Exact mass	311.152144
Molecular formula	C₁₉H₂₁NO₃
XlogP	2.6
Topological Polar Surface Area	41.9
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=CC=C4)OC)O)OC
Isomeric SMILE	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)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	2466
Name	Isothebaine
Pubchem ID	11281
KEGG ID	C09550
Source	Papaver pseudo-orientale
Type	Natural
Function	Anti-inflammatory
Drug Like Properties	Yes
Molecular Weight	311.37
Exact mass	311.152144
Molecular formula	C₁₉H₂₁NO₃
XlogP	2.6
Topological Polar Surface Area	41.9
H-Bond Donor	1
H-Bond Acceptor	4
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=CC=C4)OC)O)OC
Isomeric SMILE	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records