BIAdb: A Database for Benzylisoquinoline Alkaloids

Record No. 1 of 2

ID	1712
Name	Cephaelin
Pubchem ID	442195
KEGG ID	C09390
Source	Dorstenia excentria
Type	Natural
Function	Anti-amoebic
Drug Like Properties	Yes
Molecular Weight	466.61
Exact mass	466.283158
Molecular formula	C₂₈H₃₈N₂O₄
XlogP	4.4
Topological Polar Surface Area	63.2
H-Bond Donor	2
H-Bond Acceptor	6
Rotational Bond Count	6
IUPAC Name	(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)O)OC)OC)OC
Isomeric SMILE	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)O)OC)OC)OC
Drugpedia	wiki
References	1. Franke,Phytochem.,56,(2001),611 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 2 of 2

ID	1727
Name	Cephaelin
Pubchem ID	442195
KEGG ID	C09390
Source	Dorstenia excentria
Type	Natural
Function	Protein synthesis inhibitor
Drug Like Properties	Yes
Molecular Weight	466.61
Exact mass	466.283158
Molecular formula	C₂₈H₃₈N₂O₄
XlogP	4.4
Topological Polar Surface Area	63.2
H-Bond Donor	2
H-Bond Acceptor	6
Rotational Bond Count	6
IUPAC Name	(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)O)OC)OC)OC
Isomeric SMILE	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)O)OC)OC)OC
Drugpedia	wiki
References	1. Franke,Phytochem.,56,(2001),611 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records