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 21

ID	1787
Name	Coclaurine
Pubchem ID	160487
KEGG ID	C06161
Source	Aniba canelilla
Type	Natural
Function	Anti-HIV
Drug Like Properties	Yes
Molecular Weight	285.34
Exact mass	285.136493
Molecular formula	C₁₇H₁₉NO₃
XlogP	2.6
Topological Polar Surface Area	61.7
H-Bond Donor	3
H-Bond Acceptor	4
Rotational Bond Count	3
IUPAC Name	(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O
Isomeric SMILE	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O
Drugpedia	wiki
References	1. Oger,Can.J.Chem.,71,(1993),1128 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 2 of 21

ID	1788
Name	Coclaurine
Pubchem ID	160487
KEGG ID	C06161
Source	Cocculus hirsutus
Type	Natural
Function	Anti-HIV
Drug Like Properties	Yes
Molecular Weight	285.34
Exact mass	285.136493
Molecular formula	C₁₇H₁₉NO₃
XlogP	2.6
Topological Polar Surface Area	61.7
H-Bond Donor	3
H-Bond Acceptor	4
Rotational Bond Count	3
IUPAC Name	(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O
Isomeric SMILE	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 3 of 21

ID	1789
Name	Coclaurine
Pubchem ID	160487
KEGG ID	C06161
Source	Cocculus laurifolius
Type	Natural
Function	Anti-HIV
Drug Like Properties	Yes
Molecular Weight	285.34
Exact mass	285.136493
Molecular formula	C₁₇H₁₉NO₃
XlogP	2.6
Topological Polar Surface Area	61.7
H-Bond Donor	3
H-Bond Acceptor	4
Rotational Bond Count	3
IUPAC Name	(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O
Isomeric SMILE	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 4 of 21

ID	1790
Name	Coclaurine
Pubchem ID	160487
KEGG ID	C06161
Source	Cocculus pendulus
Type	Natural
Function	Anti-HIV
Drug Like Properties	Yes
Molecular Weight	285.34
Exact mass	285.136493
Molecular formula	C₁₇H₁₉NO₃
XlogP	2.6
Topological Polar Surface Area	61.7
H-Bond Donor	3
H-Bond Acceptor	4
Rotational Bond Count	3
IUPAC Name	(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O
Isomeric SMILE	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 5 of 21

ID	1791
Name	Coclaurine
Pubchem ID	160487
KEGG ID	C06161
Source	Cyclea barbata
Type	Natural
Function	Anti-HIV
Drug Like Properties	Yes
Molecular Weight	285.34
Exact mass	285.136493
Molecular formula	C₁₇H₁₉NO₃
XlogP	2.6
Topological Polar Surface Area	61.7
H-Bond Donor	3
H-Bond Acceptor	4
Rotational Bond Count	3
IUPAC Name	(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O
Isomeric SMILE	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O
Drugpedia	wiki
References	1. Guinaudeau,J.Nat.Prod.,56,(1993),1989 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 6 of 21

ID	1792
Name	Coclaurine
Pubchem ID	160487
KEGG ID	C06161
Source	Nectandra salicifolia
Type	Natural
Function	Anti-HIV
Drug Like Properties	Yes
Molecular Weight	285.34
Exact mass	285.136493
Molecular formula	C₁₇H₁₉NO₃
XlogP	2.6
Topological Polar Surface Area	61.7
H-Bond Donor	3
H-Bond Acceptor	4
Rotational Bond Count	3
IUPAC Name	(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O
Isomeric SMILE	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O
Drugpedia	wiki
References	1. Bohlke,J.Nat.Prod.,59,(1996),576 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 7 of 21

ID	1793
Name	Coclaurine
Pubchem ID	160487
KEGG ID	C06161
Source	Neolitsea villosa
Type	Natural
Function	Anti-HIV
Drug Like Properties	Yes
Molecular Weight	285.34
Exact mass	285.136493
Molecular formula	C₁₇H₁₉NO₃
XlogP	2.6
Topological Polar Surface Area	61.7
H-Bond Donor	3
H-Bond Acceptor	4
Rotational Bond Count	3
IUPAC Name	(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O
Isomeric SMILE	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O
Drugpedia	wiki
References	1. Lee,Chung-hua Yao Hsueh Tsa Chih,47,(1995),69 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 8 of 21

ID	1794
Name	Coclaurine
Pubchem ID	160487
KEGG ID	C06161
Source	Pachygone ovata
Type	Natural
Function	Anti-HIV
Drug Like Properties	Yes
Molecular Weight	285.34
Exact mass	285.136493
Molecular formula	C₁₇H₁₉NO₃
XlogP	2.6
Topological Polar Surface Area	61.7
H-Bond Donor	3
H-Bond Acceptor	4
Rotational Bond Count	3
IUPAC Name	(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O
Isomeric SMILE	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 9 of 21

ID	1795
Name	Coclaurine
Pubchem ID	160487
KEGG ID	C06161
Source	Peumus boldus
Type	Natural
Function	Anti-HIV
Drug Like Properties	Yes
Molecular Weight	285.34
Exact mass	285.136493
Molecular formula	C₁₇H₁₉NO₃
XlogP	2.6
Topological Polar Surface Area	61.7
H-Bond Donor	3
H-Bond Acceptor	4
Rotational Bond Count	3
IUPAC Name	(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O
Isomeric SMILE	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O
Drugpedia	wiki
References	1. Asencio,Fitoterapia,64,(1993),455 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 10 of 21

ID	1796
Name	Coclaurine
Pubchem ID	160487
KEGG ID	C06161
Source	Phoebe minutiflora
Type	Natural
Function	Anti-HIV
Drug Like Properties	Yes
Molecular Weight	285.34
Exact mass	285.136493
Molecular formula	C₁₇H₁₉NO₃
XlogP	2.6
Topological Polar Surface Area	61.7
H-Bond Donor	3
H-Bond Acceptor	4
Rotational Bond Count	3
IUPAC Name	(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O
Isomeric SMILE	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O
Drugpedia	wiki
References	1. Huang,Chin.Pharm.J.(Taipei),49,(1997),217 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 11 of 21

ID	1797
Name	Coclaurine
Pubchem ID	160487
KEGG ID	C06161
Source	Polyalthia macropoda
Type	Natural
Function	Anti-HIV
Drug Like Properties	Yes
Molecular Weight	285.34
Exact mass	285.136493
Molecular formula	C₁₇H₁₉NO₃
XlogP	2.6
Topological Polar Surface Area	61.7
H-Bond Donor	3
H-Bond Acceptor	4
Rotational Bond Count	3
IUPAC Name	(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O
Isomeric SMILE	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O
Drugpedia	wiki
References	1. Lavault,Phytochem.,29,(1990),3845 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 12 of 21

ID	1798
Name	Coclaurine
Pubchem ID	160487
KEGG ID	C06161
Source	Roemeria refracta
Type	Natural
Function	Anti-HIV
Drug Like Properties	Yes
Molecular Weight	285.34
Exact mass	285.136493
Molecular formula	C₁₇H₁₉NO₃
XlogP	2.6
Topological Polar Surface Area	61.7
H-Bond Donor	3
H-Bond Acceptor	4
Rotational Bond Count	3
IUPAC Name	(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O
Isomeric SMILE	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O
Drugpedia	wiki
References	1. Gozler,Helv.Chim.Acta,75,(1992),260 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 13 of 21

ID	1799
Name	Coclaurine
Pubchem ID	160487
KEGG ID	C06161
Source	Sarcopetalum harveyanum
Type	Natural
Function	Anti-HIV
Drug Like Properties	Yes
Molecular Weight	285.34
Exact mass	285.136493
Molecular formula	C₁₇H₁₉NO₃
XlogP	2.6
Topological Polar Surface Area	61.7
H-Bond Donor	3
H-Bond Acceptor	4
Rotational Bond Count	3
IUPAC Name	(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O
Isomeric SMILE	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 14 of 21

ID	1800
Name	Coclaurine
Pubchem ID	160487
KEGG ID	C06161
Source	Stephania excentrica
Type	Natural
Function	Anti-HIV
Drug Like Properties	Yes
Molecular Weight	285.34
Exact mass	285.136493
Molecular formula	C₁₇H₁₉NO₃
XlogP	2.6
Topological Polar Surface Area	61.7
H-Bond Donor	3
H-Bond Acceptor	4
Rotational Bond Count	3
IUPAC Name	(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O
Isomeric SMILE	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O
Drugpedia	wiki
References	1. Zhang,Zhongcaoyao,27,(1996),586 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 15 of 21

ID	1801
Name	Coclaurine
Pubchem ID	160487
KEGG ID	C06161
Source	Stephania pierii
Type	Natural
Function	Anti-HIV
Drug Like Properties	Yes
Molecular Weight	285.34
Exact mass	285.136493
Molecular formula	C₁₇H₁₉NO₃
XlogP	2.6
Topological Polar Surface Area	61.7
H-Bond Donor	3
H-Bond Acceptor	4
Rotational Bond Count	3
IUPAC Name	(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O
Isomeric SMILE	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O
Drugpedia	wiki
References	1. Tantisewie,J.Nat.Prod.,52,(1989),846 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 16 of 21

ID	1802
Name	Coclaurine
Pubchem ID	160487
KEGG ID	C06161
Source	Stephania pierrei
Type	Natural
Function	Anti-HIV
Drug Like Properties	Yes
Molecular Weight	285.34
Exact mass	285.136493
Molecular formula	C₁₇H₁₉NO₃
XlogP	2.6
Topological Polar Surface Area	61.7
H-Bond Donor	3
H-Bond Acceptor	4
Rotational Bond Count	3
IUPAC Name	(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O
Isomeric SMILE	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 17 of 21

ID	1803
Name	Coclaurine
Pubchem ID	160487
KEGG ID	C06161
Source	Zizyphus vulgaris
Type	Natural
Function	Anti-HIV
Drug Like Properties	Yes
Molecular Weight	285.34
Exact mass	285.136493
Molecular formula	C₁₇H₁₉NO₃
XlogP	2.6
Topological Polar Surface Area	61.7
H-Bond Donor	3
H-Bond Acceptor	4
Rotational Bond Count	3
IUPAC Name	(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O
Isomeric SMILE	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O
Drugpedia	wiki
References	1. Han,Arch.Pharmacol.Res.,12,(1989),263 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 18 of 21

ID	1804
Name	Coclaurine
Pubchem ID	160487
KEGG ID	C06161
Source	Nelumbo nucifera
Type	Natural
Function	Anti-HIV
Drug Like Properties	Yes
Molecular Weight	285.34
Exact mass	285.136493
Molecular formula	C₁₇H₁₉NO₃
XlogP	2.6
Topological Polar Surface Area	61.7
H-Bond Donor	3
H-Bond Acceptor	4
Rotational Bond Count	3
IUPAC Name	(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O
Isomeric SMILE	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 19 of 21

ID	1931
Name	Columbamine,iodide
Pubchem ID	72309
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Anti-HIV
Drug Like Properties	No
Molecular Weight	465.28
Exact mass	465.043701
Molecular formula	C₂₀H₂₀INO₄
XlogP	N/A
Topological Polar Surface Area	51.8
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	3
IUPAC Name	3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-oliodide
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)O)OC.[I-]
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 20 of 21

ID	2761
Name	Neferine
Pubchem ID	159654
KEGG ID	N/A
Source	Nelumbo nucifera
Type	Natural
Function	Anti-HIV
Drug Like Properties	No
Molecular Weight	624.77
Exact mass	624.319937
Molecular formula	C₃₈H₄₄N₂O₆
XlogP	6.7
Topological Polar Surface Area	72.9
H-Bond Donor	1
H-Bond Acceptor	8
Rotational Bond Count	10
IUPAC Name	4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC
Isomeric SMILE	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 21 of 21

ID	2839
Name	Nuciferine
Pubchem ID	10146
KEGG ID	N/A
Source	Nelumbo nucifera
Type	Natural
Function	Anti-HIV
Drug Like Properties	Yes
Molecular Weight	295.38
Exact mass	295.157229
Molecular formula	C₁₉H₂₁NO₂
XlogP	3.4
Topological Polar Surface Area	21.7
H-Bond Donor	0
H-Bond Acceptor	3
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC
Isomeric SMILE	CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=CC=C43)OC)OC
Drugpedia	wiki
References	1. Source 2. Function 3. All Records