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 11

ID	2055
Name	Domesticine
Pubchem ID	164611
KEGG ID	N/A
Source	Synthetic
Type	Unknown
Function	Adrenergic alpha-blocker
Drug Like Properties	Yes
Molecular Weight	325.36
Exact mass	325.131408
Molecular formula	C₁₉H₁₉NO₄
XlogP	2.9
Topological Polar Surface Area	51.2
H-Bond Donor	1
H-Bond Acceptor	5
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC(=C(C3=C2C1CC4=CC5=C(C=C43)OCO5)O)OC
Isomeric SMILE	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC5=C(C=C43)OCO5)O)OC
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 2 of 11

ID	2259
Name	Govadine
Pubchem ID	6453963
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Adrenergic alpha-blocker
Drug Like Properties	Yes
Molecular Weight	327.37
Exact mass	327.147058
Molecular formula	C₁₉H₂₁NO₄
XlogP	2.6
Topological Polar Surface Area	62.2
H-Bond Donor	2
H-Bond Acceptor	5
Rotational Bond Count	2
IUPAC Name	(13aS)-3,11-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C3CC4=CC(=C(C=C4CN3CCC2=C1)O)OC)O
Isomeric SMILE	COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)O)OC)O
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 3 of 11

ID	2853
Name	Ocoteine
Pubchem ID	52499
KEGG ID	N/A
Source	Cassytha filiformis
Type	Natural
Function	Adrenergic alpha-blocker
Drug Like Properties	Yes
Molecular Weight	369.41
Exact mass	369.157623
Molecular formula	C₂₁H₂₃NO₅
XlogP	3.2
Topological Polar Surface Area	49.4
H-Bond Donor	0
H-Bond Acceptor	6
Rotational Bond Count	3
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=C(C3=C(C4=C2C1CC5=CC(=C(C=C54)OC)OC)OCO3)OC
Isomeric SMILE	CN1CCC2=C(C3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)OC)OCO3)OC
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 4 of 11

ID	3110
Name	Roemerine
Pubchem ID	119204
KEGG ID	N/A
Source	Stephania kwangsiensis
Type	Natural
Function	Adrenergic alpha-blocker
Drug Like Properties	Yes
Molecular Weight	279.33
Exact mass	279.125929
Molecular formula	C₁₈H₁₇NO₂
XlogP	3.3
Topological Polar Surface Area	21.7
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	CN1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3
Isomeric SMILE	CN1CCC2=CC3=C(C4=C2[C@H]1CC5=CC=CC=C54)OCO3
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 5 of 11

ID	3111
Name	Roemerine
Pubchem ID	119204
KEGG ID	N/A
Source	Hornschuchia obliqua
Type	Natural
Function	Adrenergic alpha-blocker
Drug Like Properties	Yes
Molecular Weight	279.33
Exact mass	279.125929
Molecular formula	C₁₈H₁₇NO₂
XlogP	3.3
Topological Polar Surface Area	21.7
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	CN1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3
Isomeric SMILE	CN1CCC2=CC3=C(C4=C2[C@H]1CC5=CC=CC=C54)OCO3
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 6 of 11

ID	3261
Name	Stephanine
Pubchem ID	160501
KEGG ID	N/A
Source	N/A
Type	Unknown
Function	Adrenergic alpha-blocker
Drug Like Properties	Yes
Molecular Weight	309.36
Exact mass	309.136493
Molecular formula	C₁₉H₁₉NO₃
XlogP	3.3
Topological Polar Surface Area	30.9
H-Bond Donor	0
H-Bond Acceptor	4
Rotational Bond Count	1
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC=C5OC)OCO3
Isomeric SMILE	CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C=CC=C5OC)OCO3
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 7 of 11

ID	3499
Name	Xylopinine
Pubchem ID	226520
KEGG ID	C09671
Source	Croton hemiargyreus
Type	Natural
Function	Adrenergic alpha-blocker
Drug Like Properties	Yes
Molecular Weight	355.43
Exact mass	355.178358
Molecular formula	C₂₁H₂₅NO₄
XlogP	3.2
Topological Polar Surface Area	40.2
H-Bond Donor	0
H-Bond Acceptor	5
Rotational Bond Count	4
IUPAC Name	(13aS)-2,3,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)OC
Isomeric SMILE	COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)OC
Drugpedia	wiki
References	1. Lin,J.Chin.Pharm.Sci.,12,(2003),117 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 8 of 11

ID	3500
Name	Xylopinine
Pubchem ID	226520
KEGG ID	C09671
Source	Fissistigma oldhamii
Type	Natural
Function	Adrenergic alpha-blocker
Drug Like Properties	Yes
Molecular Weight	355.43
Exact mass	355.178358
Molecular formula	C₂₁H₂₅NO₄
XlogP	3.2
Topological Polar Surface Area	40.2
H-Bond Donor	0
H-Bond Acceptor	5
Rotational Bond Count	4
IUPAC Name	(13aS)-2,3,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)OC
Isomeric SMILE	COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)OC
Drugpedia	wiki
References	1. Wu,Planta Med.,59,(1993),179 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 9 of 11

ID	3501
Name	Xylopinine
Pubchem ID	226520
KEGG ID	C09671
Source	Thalictrum minus
Type	Natural
Function	Adrenergic alpha-blocker
Drug Like Properties	Yes
Molecular Weight	355.43
Exact mass	355.178358
Molecular formula	C₂₁H₂₅NO₄
XlogP	3.2
Topological Polar Surface Area	40.2
H-Bond Donor	0
H-Bond Acceptor	5
Rotational Bond Count	4
IUPAC Name	(13aS)-2,3,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)OC
Isomeric SMILE	COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)OC
Drugpedia	wiki
References	1. Lou,Planta Med.,58,(1992),114 2. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 3. Source 4. Function 5. All Records

Record No. 10 of 11

ID	3502
Name	Xylopinine
Pubchem ID	226520
KEGG ID	C09671
Source	Xylopia buxifolia
Type	Natural
Function	Adrenergic alpha-blocker
Drug Like Properties	Yes
Molecular Weight	355.43
Exact mass	355.178358
Molecular formula	C₂₁H₂₅NO₄
XlogP	3.2
Topological Polar Surface Area	40.2
H-Bond Donor	0
H-Bond Acceptor	5
Rotational Bond Count	4
IUPAC Name	(13aS)-2,3,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)OC
Isomeric SMILE	COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)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. 11 of 11

ID	3503
Name	Xylopinine
Pubchem ID	226520
KEGG ID	C09671
Source	Xylopia discret
Type	Natural
Function	Adrenergic alpha-blocker
Drug Like Properties	Yes
Molecular Weight	355.43
Exact mass	355.178358
Molecular formula	C₂₁H₂₅NO₄
XlogP	3.2
Topological Polar Surface Area	40.2
H-Bond Donor	0
H-Bond Acceptor	5
Rotational Bond Count	4
IUPAC Name	(13aS)-2,3,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C2C3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)OC
Isomeric SMILE	COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)OC
Drugpedia	wiki
References	1. Source 2. Function 3. All Records