BIAdb: A Database for Benzylisoquinoline Alkaloids

Record No. 1 of 4

ID	1642
Name	Buprenorphine
Pubchem ID	11969480
KEGG ID	N/A
Source	Derivative of thebaine
Type	Unknown
Function	Analgesic
Drug Like Properties	No
Molecular Weight	504.10
Exact mass	503.280237
Molecular formula	C₂₉H₄₂ClNO₄
XlogP	N/A
Topological Polar Surface Area	62.2
H-Bond Donor	3
H-Bond Acceptor	5
Rotational Bond Count	5
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O.Cl
Isomeric SMILE	C[C@]([C@H]1C[C@@]23CCC1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O.Cl
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 2 of 4

ID	1643
Name	Buprenorphine
Pubchem ID	11969480
KEGG ID	N/A
Source	Derivative of thebaine
Type	Unknown
Function	mu agonist(Partial)
Drug Like Properties	No
Molecular Weight	504.10
Exact mass	503.280237
Molecular formula	C₂₉H₄₂ClNO₄
XlogP	N/A
Topological Polar Surface Area	62.2
H-Bond Donor	3
H-Bond Acceptor	5
Rotational Bond Count	5
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O.Cl
Isomeric SMILE	C[C@]([C@H]1C[C@@]23CCC1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O.Cl
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 3 of 4

ID	1644
Name	Buprenorphine
Pubchem ID	11969480
KEGG ID	N/A
Source	Derivative of thebaine
Type	Unknown
Function	Kappa agonist(Partial)
Drug Like Properties	No
Molecular Weight	504.10
Exact mass	503.280237
Molecular formula	C₂₉H₄₂ClNO₄
XlogP	N/A
Topological Polar Surface Area	62.2
H-Bond Donor	3
H-Bond Acceptor	5
Rotational Bond Count	5
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O.Cl
Isomeric SMILE	C[C@]([C@H]1C[C@@]23CCC1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O.Cl
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 4 of 4

ID	1645
Name	Buprenorphine
Pubchem ID	11969480
KEGG ID	N/A
Source	Derivative of thebaine
Type	Unknown
Function	Delta Antagonist
Drug Like Properties	No
Molecular Weight	504.10
Exact mass	503.280237
Molecular formula	C₂₉H₄₂ClNO₄
XlogP	N/A
Topological Polar Surface Area	62.2
H-Bond Donor	3
H-Bond Acceptor	5
Rotational Bond Count	5
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O.Cl
Isomeric SMILE	C[C@]([C@H]1C[C@@]23CCC1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O.Cl
Drugpedia	wiki
References	1. Source 2. Function 3. All Records