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(-)-Bicuculline methiodide - ≥99%(HPLC), high purity , CAS No.40709-69-1
GABAAantagonist; more water soluble version of (+)-bicuculline
Basic Description
Synonyms
(+)-Bicuculline methiodide | (S)-6,6-dimethyl-5-((R)-8-oxo-6,8-dihydroisobenzofuro[5,4-d][1,3]dioxol-6-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide | AI3-50324 | DTXSID60873651 | HMS3414P11 | B-136 | HMS3678P09 | J-100046 | MLS000069
Specifications & Purity
≥99%(HPLC)
Biochemical and Physiological Mechanisms
Methiodide form of classical GABAAreceptor antagonist(+)-bicuculline. More water-soluble and stable. Non-GABA receptor-mediated actions reported, including actions on calcium-dependent potassium channels.Methobromide SaltandMethochloride Saltalso availabl
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Alkaloids and derivatives
Class
Phthalide isoquinolines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Phthalide isoquinolines
Alternative Parents
Tetrahydroisoquinolines Phthalides Benzofuranones Benzodioxoles Aralkylamines Benzenoids Tetraalkylammonium salts Carboxylic acid esters Lactones Acetals Azacyclic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic iodide salts Organic oxides Organopnictogen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phthalide isoquinoline - Benzofuranone - Phthalide - Isobenzofuranone - Tetrahydroisoquinoline - Benzodioxole - Isocoumaran - Aralkylamine - Benzenoid - Tetraalkylammonium salt - Quaternary ammonium salt - Carboxylic acid ester - Lactone - Organoheterocyclic compound - Azacycle - Oxacycle - Carboxylic acid derivative - Acetal - Monocarboxylic acid or derivatives - Organic iodide salt - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Amine - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organic salt - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as phthalide isoquinolines. These are organic compounds with a structure characterized by an isoquinoline moiety linked to phthalide.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(6R)-6-[(5S)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;iodide
INCHI
InChI=1S/C21H20NO6.HI/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19;/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3;1H/q+1;/p-1/t18-,19+;/m0./s1
InChIKey
HKJKCPKPSSVUHY-GRTNUQQKSA-M
Smiles
C[N+]1(CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C.[I-]
Isomeric SMILES
C[N+]1(CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C.[I-]
WGK Germany
3
PubChem CID
104871
Molecular Weight
509.3
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Solvent:water, Max Conc. mg/mL: 10.19, Max Conc. mM: 20; Solvent:DMSO, Max Conc. mg/mL: 25.46, Max Conc. mM: 50
Molecular Weight
509.300 g/mol
XLogP3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
1
Exact Mass
509.034 Da
Monoisotopic Mass
509.034 Da
Topological Polar Surface Area
63.200 Ų
Heavy Atom Count
29
Formal Charge
0
Complexity
655.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
2
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