bicuculline   

GtoPdb Ligand ID: 2312

Synonyms: bicuculline methiodide
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 66.46
Molecular weight 367.11
XLogP 2.51
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CN1CCc2c(C1C1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1
Isomeric SMILES CN1CCc2c([C@H]1[C@@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1
InChI InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
InChI Key IYGYMKDQCDOMRE-ZWKOTPCHSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[4,3-g][1,3]benzodioxol-8-one
Synonyms
bicuculline methiodide
Database Links
BindingDB Ligand 50000693
CAS Registry No. 485-49-4
ChEBI CHEBI:3092
ChEMBL Ligand CHEMBL417990
GtoPdb PubChem SID 135652669
PubChem CID 10237
RCSB PDB Ligand H0Z
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Wikipedia Bicuculline

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Tocris
(+)-Bicuculline
Cat. No. 0130