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 15

ID	1654
Name	(-)-Caaverine
Pubchem ID	23335
KEGG ID	C09368
Source	Isolona pilosa
Type	Natural
Function	Toxic
Drug Like Properties	Yes
Molecular Weight	267.32
Exact mass	267.125929
Molecular formula	C₁₇H₁₇NO₂
XlogP	2.6
Topological Polar Surface Area	41.5
H-Bond Donor	2
H-Bond Acceptor	3
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C2=C3C(CC4=CC=CC=C42)NCCC3=C1)O
Isomeric SMILE	COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)O
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 15

ID	1655
Name	(-)-Caaverine
Pubchem ID	23335
KEGG ID	C09368
Source	Liriodendron tulipifera
Type	Natural
Function	Toxic
Drug Like Properties	Yes
Molecular Weight	267.32
Exact mass	267.125929
Molecular formula	C₁₇H₁₇NO₂
XlogP	2.6
Topological Polar Surface Area	41.5
H-Bond Donor	2
H-Bond Acceptor	3
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C2=C3C(CC4=CC=CC=C42)NCCC3=C1)O
Isomeric SMILE	COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)O
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 15

ID	1656
Name	(-)-Caaverine
Pubchem ID	23335
KEGG ID	C09368
Source	Ocotea glaziovii
Type	Natural
Function	Toxic
Drug Like Properties	Yes
Molecular Weight	267.32
Exact mass	267.125929
Molecular formula	C₁₇H₁₇NO₂
XlogP	2.6
Topological Polar Surface Area	41.5
H-Bond Donor	2
H-Bond Acceptor	3
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C2=C3C(CC4=CC=CC=C42)NCCC3=C1)O
Isomeric SMILE	COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)O
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 15

ID	1657
Name	(-)-Caaverine
Pubchem ID	23335
KEGG ID	C09368
Source	Symplocos celastrinea
Type	Natural
Function	Toxic
Drug Like Properties	Yes
Molecular Weight	267.32
Exact mass	267.125929
Molecular formula	C₁₇H₁₇NO₂
XlogP	2.6
Topological Polar Surface Area	41.5
H-Bond Donor	2
H-Bond Acceptor	3
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C2=C3C(CC4=CC=CC=C42)NCCC3=C1)O
Isomeric SMILE	COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)O
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 15

ID	1658
Name	(-)-Caaverine
Pubchem ID	23335
KEGG ID	C09368
Source	Zizyphus vulgaris
Type	Natural
Function	Toxic
Drug Like Properties	Yes
Molecular Weight	267.32
Exact mass	267.125929
Molecular formula	C₁₇H₁₇NO₂
XlogP	2.6
Topological Polar Surface Area	41.5
H-Bond Donor	2
H-Bond Acceptor	3
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C2=C3C(CC4=CC=CC=C42)NCCC3=C1)O
Isomeric SMILE	COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)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. 6 of 15

ID	1691
Name	C-Curarine
Pubchem ID	5281386
KEGG ID	C09144
Source	Strychnos divaricans
Type	Natural
Function	Toxic
Drug Like Properties	No
Molecular Weight	596.80
Exact mass	596.351512
Molecular formula	C₄₀H₄₄N₄O+₂
XlogP	3.7
Topological Polar Surface Area	15.7
H-Bond Donor	0
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CC=C1C[N+]2(CCC34C2CC1C5=CN6C7=CC=CC=C7C89C61C(=CN(C53O1)C1=CC=CC=C41)C1CC8[N+](CC9)(CC1=CC)C)C
Isomeric SMILE	C/C=C/1[C@H]2C3=CN4[C@@]56O[C@]37N(C8=CC=CC=C8[C@]79[C@H](C2)[N@+](C1)(CC9)C)C=C5[C@@H]1/C(=CC)/C[N@+]2([C@H]([C@]6(C3=CC=CC=C43)CC2)C1)C
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter20 2. Source 3. Function 4. All Records

Record No. 7 of 15

ID	1692
Name	C-Curarine
Pubchem ID	5281386
KEGG ID	C09144
Source	Strychnos froesii
Type	Natural
Function	Toxic
Drug Like Properties	No
Molecular Weight	596.80
Exact mass	596.351512
Molecular formula	C₄₀H₄₄N₄O+₂
XlogP	3.7
Topological Polar Surface Area	15.7
H-Bond Donor	0
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CC=C1C[N+]2(CCC34C2CC1C5=CN6C7=CC=CC=C7C89C61C(=CN(C53O1)C1=CC=CC=C41)C1CC8[N+](CC9)(CC1=CC)C)C
Isomeric SMILE	C/C=C/1[C@H]2C3=CN4[C@@]56O[C@]37N(C8=CC=CC=C8[C@]79[C@H](C2)[N@+](C1)(CC9)C)C=C5[C@@H]1/C(=CC)/C[N@+]2([C@H]([C@]6(C3=CC=CC=C43)CC2)C1)C
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter20 2. Source 3. Function 4. All Records

Record No. 8 of 15

ID	1693
Name	C-Curarine
Pubchem ID	5281386
KEGG ID	C09144
Source	Strychnos mittschelichii
Type	Natural
Function	Toxic
Drug Like Properties	No
Molecular Weight	596.80
Exact mass	596.351512
Molecular formula	C₄₀H₄₄N₄O+₂
XlogP	3.7
Topological Polar Surface Area	15.7
H-Bond Donor	0
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CC=C1C[N+]2(CCC34C2CC1C5=CN6C7=CC=CC=C7C89C61C(=CN(C53O1)C1=CC=CC=C41)C1CC8[N+](CC9)(CC1=CC)C)C
Isomeric SMILE	C/C=C/1[C@H]2C3=CN4[C@@]56O[C@]37N(C8=CC=CC=C8[C@]79[C@H](C2)[N@+](C1)(CC9)C)C=C5[C@@H]1/C(=CC)/C[N@+]2([C@H]([C@]6(C3=CC=CC=C43)CC2)C1)C
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter20 2. Source 3. Function 4. All Records

Record No. 9 of 15

ID	1694
Name	C-Curarine
Pubchem ID	5281386
KEGG ID	C09144
Source	Strychnos solimoensana
Type	Natural
Function	Toxic
Drug Like Properties	No
Molecular Weight	596.80
Exact mass	596.351512
Molecular formula	C₄₀H₄₄N₄O+₂
XlogP	3.7
Topological Polar Surface Area	15.7
H-Bond Donor	0
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CC=C1C[N+]2(CCC34C2CC1C5=CN6C7=CC=CC=C7C89C61C(=CN(C53O1)C1=CC=CC=C41)C1CC8[N+](CC9)(CC1=CC)C)C
Isomeric SMILE	C/C=C/1[C@H]2C3=CN4[C@@]56O[C@]37N(C8=CC=CC=C8[C@]79[C@H](C2)[N@+](C1)(CC9)C)C=C5[C@@H]1/C(=CC)/C[N@+]2([C@H]([C@]6(C3=CC=CC=C43)CC2)C1)C
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter20 2. Source 3. Function 4. All Records

Record No. 10 of 15

ID	1695
Name	C-Curarine
Pubchem ID	5281386
KEGG ID	C09144
Source	Strychnos usambarensis
Type	Natural
Function	Toxic
Drug Like Properties	No
Molecular Weight	596.80
Exact mass	596.351512
Molecular formula	C₄₀H₄₄N₄O+₂
XlogP	3.7
Topological Polar Surface Area	15.7
H-Bond Donor	0
H-Bond Acceptor	3
Rotational Bond Count	0
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CC=C1C[N+]2(CCC34C2CC1C5=CN6C7=CC=CC=C7C89C61C(=CN(C53O1)C1=CC=CC=C41)C1CC8[N+](CC9)(CC1=CC)C)C
Isomeric SMILE	C/C=C/1[C@H]2C3=CN4[C@@]56O[C@]37N(C8=CC=CC=C8[C@]79[C@H](C2)[N@+](C1)(CC9)C)C=C5[C@@H]1/C(=CC)/C[N@+]2([C@H]([C@]6(C3=CC=CC=C43)CC2)C1)C
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 11 of 15

ID	2675
Name	Menisperine
Pubchem ID	30357
KEGG ID	N/A
Source	Huangbai-Zhimu herb-pair (HBZMHP)
Type	Natural
Function	Toxic
Drug Like Properties	No
Molecular Weight	391.89
Exact mass	391.155036
Molecular formula	C₂₁H₂₆ClNO₄
XlogP	N/A
Topological Polar Surface Area	47.9
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC)C.[Cl-]
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 12 of 15

ID	2779
Name	Nitidine
Pubchem ID	4501
KEGG ID	C09595
Source	Zanthoxylum americanum
Type	Natural
Function	Toxic
Drug Like Properties	Yes
Molecular Weight	348.37
Exact mass	348.123583
Molecular formula	C₂₁H₁₈NO₄+
XlogP	4.6
Topological Polar Surface Area	40.8
H-Bond Donor	0
H-Bond Acceptor	4
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 13 of 15

ID	2780
Name	Nitidine
Pubchem ID	4501
KEGG ID	C09595
Source	Zanthoxylum clava-herculis
Type	Natural
Function	Toxic
Drug Like Properties	Yes
Molecular Weight	348.37
Exact mass	348.123583
Molecular formula	C₂₁H₁₈NO₄+
XlogP	4.6
Topological Polar Surface Area	40.8
H-Bond Donor	0
H-Bond Acceptor	4
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records

Record No. 14 of 15

ID	2781
Name	Nitidine
Pubchem ID	4501
KEGG ID	C09595
Source	Zanthoxylum nitidum
Type	Natural
Function	Toxic
Drug Like Properties	Yes
Molecular Weight	348.37
Exact mass	348.123583
Molecular formula	C₂₁H₁₈NO₄+
XlogP	4.6
Topological Polar Surface Area	40.8
H-Bond Donor	0
H-Bond Acceptor	4
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Moriyasu,J.Nat.Prod.,60,(1997),299 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 15 of 15

ID	2782
Name	Nitidine
Pubchem ID	4501
KEGG ID	C09595
Source	Zanthoxylum usambarense
Type	Natural
Function	Toxic
Drug Like Properties	Yes
Molecular Weight	348.37
Exact mass	348.123583
Molecular formula	C₂₁H₁₈NO₄+
XlogP	4.6
Topological Polar Surface Area	40.8
H-Bond Donor	0
H-Bond Acceptor	4
Rotational Bond Count	2
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records