BIAdb: A Database for Benzylisoquinoline Alkaloids

Record No. 1 of 2

ID	2062
Name	Emetamine
Pubchem ID	442217
KEGG ID	C09420
Source	Cephaelis acuminata
Type	Natural
Function	Emetic
Drug Like Properties	No
Molecular Weight	476.61
Exact mass	476.267508
Molecular formula	C₂₉H₃₆N₂O₄
XlogP	5.4
Topological Polar Surface Area	53.1
H-Bond Donor	0
H-Bond Acceptor	6
Rotational Bond Count	7
IUPAC Name	(2R,3R,11bS)-2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4=NC=CC5=CC(=C(C=C54)OC)OC)OC)OC
Isomeric SMILE	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=NC=CC5=CC(=C(C=C54)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	2063
Name	Emetamine
Pubchem ID	442217
KEGG ID	C09420
Source	Cephaelis ipecacuanha
Type	Natural
Function	Emetic
Drug Like Properties	No
Molecular Weight	476.61
Exact mass	476.267508
Molecular formula	C₂₉H₃₆N₂O₄
XlogP	5.4
Topological Polar Surface Area	53.1
H-Bond Donor	0
H-Bond Acceptor	6
Rotational Bond Count	7
IUPAC Name	(2R,3R,11bS)-2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4=NC=CC5=CC(=C(C=C54)OC)OC)OC)OC
Isomeric SMILE	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=NC=CC5=CC(=C(C=C54)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