BIAdb: A Database for Benzylisoquinoline Alkaloids

Record No. 1 of 3

ID	2737
Name	Nalbuphine
Pubchem ID	5360733
KEGG ID	D00843
Source	N/A
Type	Unknown
Function	mu antagonist
Drug Like Properties	No
Molecular Weight	393.90
Exact mass	393.170686
Molecular formula	C₂₁H₂₈ClNO₄
XlogP	N/A
Topological Polar Surface Area	73.2
H-Bond Donor	4
H-Bond Acceptor	5
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C1CC(C1)CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)O)O5)O)O.Cl
Isomeric SMILE	C1CC(C1)CN2CC[C@]34[C@@H]5[C@H](CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)O.Cl
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 2 of 3

ID	2739
Name	Nalorphine
Pubchem ID	5484366
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	mu antagonist
Drug Like Properties	No
Molecular Weight	347.84
Exact mass	347.128821
Molecular formula	C₁₉H₂₂ClNO₃
XlogP	N/A
Topological Polar Surface Area	52.9
H-Bond Donor	3
H-Bond Acceptor	4
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C=CCN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.Cl
Isomeric SMILE	C=CCN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O.Cl
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 3 of 3

ID	2928
Name	Pentazocine
Pubchem ID	66386
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	mu antagonist
Drug Like Properties	No
Molecular Weight	375.50
Exact mass	375.240959
Molecular formula	C₂₂H₃₃NO₄
XlogP	N/A
Topological Polar Surface Area	81
H-Bond Donor	3
H-Bond Acceptor	5
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O.CC(C(=O)O)O
Isomeric SMILE	CC1[C@@H]2CC3=C([C@]1(CCN2CC=C(C)C)C)C=C(C=C3)O.CC(C(=O)O)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records