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 22

ID	1701
Name	Cephaelin
Pubchem ID	442195
KEGG ID	C09390
Source	Alangium lamarckii
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. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 2 of 22

ID	1702
Name	Cephaelin
Pubchem ID	442195
KEGG ID	C09390
Source	Alangium longiflorum
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. Sakurai,Phytochem.,67,(2006),894 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 3 of 22

ID	1703
Name	Cephaelin
Pubchem ID	442195
KEGG ID	C09390
Source	Cephaelis ipecacuanha
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. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 4 of 22

ID	1704
Name	Cephaelin
Pubchem ID	442195
KEGG ID	C09390
Source	Dorstenia asaroides
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. 5 of 22

ID	1705
Name	Cephaelin
Pubchem ID	442195
KEGG ID	C09390
Source	Dorstenia bahiensis
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. 6 of 22

ID	1706
Name	Cephaelin
Pubchem ID	442195
KEGG ID	C09390
Source	Dorstenia barnimiana
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. 7 of 22

ID	1707
Name	Cephaelin
Pubchem ID	442195
KEGG ID	C09390
Source	Dorstenia brasiliensis
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. 8 of 22

ID	1708
Name	Cephaelin
Pubchem ID	442195
KEGG ID	C09390
Source	Dorstenia bryonifolia
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. 9 of 22

ID	1709
Name	Cephaelin
Pubchem ID	442195
KEGG ID	C09390
Source	Dorstenia cayapiaa
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. 10 of 22

ID	1710
Name	Cephaelin
Pubchem ID	442195
KEGG ID	C09390
Source	Dorstenia contrajerva
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. 11 of 22

ID	1711
Name	Cephaelin
Pubchem ID	442195
KEGG ID	C09390
Source	Dorstenia drakena
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. 12 of 22

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. 13 of 22

ID	1713
Name	Cephaelin
Pubchem ID	442195
KEGG ID	C09390
Source	Dorstenia heringerii
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. 14 of 22

ID	1714
Name	Cephaelin
Pubchem ID	442195
KEGG ID	C09390
Source	Dorstenia lindeniana
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. 15 of 22

ID	1715
Name	Cephaelin
Pubchem ID	442195
KEGG ID	C09390
Source	Dorstenia psilurus
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. Source 2. Function 3. All Records

Record No. 16 of 22

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. 17 of 22

ID	2065
Name	Emetamine
Pubchem ID	442217
KEGG ID	C09420
Source	Cephaelis ipecacuanha
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. 18 of 22

ID	2280
Name	Homotrilobin
Pubchem ID	33352
KEGG ID	N/A
Source	Stephania japonica
Type	Natural
Function	Anti-amoebic
Drug Like Properties	No
Molecular Weight	576.68
Exact mass	576.262422
Molecular formula	C₃₆H₃₆N₂O₅
XlogP	6.3
Topological Polar Surface Area	52.6
H-Bond Donor	0
H-Bond Acceptor	7
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(O3)C=C8CCN7C)O4)OC)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 19 of 22

ID	3032
Name	Psychotrine
Pubchem ID	5462438
KEGG ID	C09612
Source	Alangium lamarckii
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

Record No. 20 of 22

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

Record No. 21 of 22

ID	3034
Name	Psychotrine
Pubchem ID	5462438
KEGG ID	C09612
Source	Cephaelis ipecacuanha
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

Record No. 22 of 22

ID	3035
Name	Psychotrine
Pubchem ID	5462438
KEGG ID	C09612
Source	Pogonopus speciosus
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. Ma,J.Nat.Prod.,53,(1990),1009 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records