BIAdb: A Database for Benzylisoquinoline Alkaloids

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Citation: If you are using this server please cite:- Singla D, Sharma A, Kaur J, Panwar B, and Raghava GPS (2010): BIAdb: A curated database of benzylisoquinoline alkaloids. BMC Pharmacology 10:4.

Record No. 1 of 10

ID	2060
Name	Emetamine
Pubchem ID	442217
KEGG ID	C09420
Source	Cephaelis acuminata
Type	Natural
Function	Expectorant
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 10

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. 3 of 10

ID	2064
Name	Emetamine
Pubchem ID	442217
KEGG ID	C09420
Source	Cephaelis acuminata
Type	Natural
Function	Anti-amoebic
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. 4 of 10

ID	2069
Name	Emetine
Pubchem ID	10219
KEGG ID	C09421
Source	Cephaelis acuminata
Type	Natural
Function	Antiprotozoal
Drug Like Properties	Yes
Molecular Weight	480.64
Exact mass	480.298808
Molecular formula	C₂₉H₄₀N₂O₄
XlogP	4.7
Topological Polar Surface Area	52.2
H-Bond Donor	1
H-Bond Acceptor	6
Rotational Bond Count	7
IUPAC Name	(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-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=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)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)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. 5 of 10

ID	2074
Name	Emetine
Pubchem ID	10219
KEGG ID	C09421
Source	Cephaelis acuminata
Type	Natural
Function	Antiparasitic
Drug Like Properties	Yes
Molecular Weight	480.64
Exact mass	480.298808
Molecular formula	C₂₉H₄₀N₂O₄
XlogP	4.7
Topological Polar Surface Area	52.2
H-Bond Donor	1
H-Bond Acceptor	6
Rotational Bond Count	7
IUPAC Name	(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-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=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)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)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. 6 of 10

ID	2079
Name	Emetine
Pubchem ID	10219
KEGG ID	C09421
Source	Cephaelis acuminata
Type	Natural
Function	Protein synthesis inhibitor
Drug Like Properties	Yes
Molecular Weight	480.64
Exact mass	480.298808
Molecular formula	C₂₉H₄₀N₂O₄
XlogP	4.7
Topological Polar Surface Area	52.2
H-Bond Donor	1
H-Bond Acceptor	6
Rotational Bond Count	7
IUPAC Name	(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-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=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)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)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. 7 of 10

ID	2084
Name	Emetine
Pubchem ID	10219
KEGG ID	C09421
Source	Cephaelis acuminata
Type	Natural
Function	Anticancer
Drug Like Properties	Yes
Molecular Weight	480.64
Exact mass	480.298808
Molecular formula	C₂₉H₄₀N₂O₄
XlogP	4.7
Topological Polar Surface Area	52.2
H-Bond Donor	1
H-Bond Acceptor	6
Rotational Bond Count	7
IUPAC Name	(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-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=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)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)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. 8 of 10

ID	2089
Name	Emetine
Pubchem ID	10219
KEGG ID	C09421
Source	Cephaelis acuminata
Type	Natural
Function	Cytotoxic
Drug Like Properties	Yes
Molecular Weight	480.64
Exact mass	480.298808
Molecular formula	C₂₉H₄₀N₂O₄
XlogP	4.7
Topological Polar Surface Area	52.2
H-Bond Donor	1
H-Bond Acceptor	6
Rotational Bond Count	7
IUPAC Name	(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-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=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)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)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. 9 of 10

ID	2094
Name	Emetine
Pubchem ID	10219
KEGG ID	C09421
Source	Cephaelis acuminata
Type	Natural
Function	Antiviral
Drug Like Properties	Yes
Molecular Weight	480.64
Exact mass	480.298808
Molecular formula	C₂₉H₄₀N₂O₄
XlogP	4.7
Topological Polar Surface Area	52.2
H-Bond Donor	1
H-Bond Acceptor	6
Rotational Bond Count	7
IUPAC Name	(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-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=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)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)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. 10 of 10

ID	3033
Name	Psychotrine
Pubchem ID	5462438
KEGG ID	C09612
Source	Cephaelis acuminata
Type	Natural
Function	Anti-amoebic
Drug Like Properties	Yes
Molecular Weight	464.60
Exact mass	464.267508
Molecular formula	C₂₈H₃₆N₂O₄
XlogP	4
Topological Polar Surface Area	60
H-Bond Donor	1
H-Bond Acceptor	6
Rotational Bond Count	6
IUPAC Name	1-[[(2R,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-3,4-dihydro-2H-isoquinolin-6-one
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC
Isomeric SMILE	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records