[3H]methyllycaconitine   

GtoPdb Ligand ID: 3980

   
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 12
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 144.3
Molecular weight 682.35
XLogP 1.25
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCN1CC2(CCC(C34C1C(O)(C(C23)OC)C1(C2C4CC(C2OC)C(C1)OC)O)OC)COC(=O)c1ccccc1N1C(=O)CC(C1=O)C
Isomeric SMILES CCN1C[C@@]2(CC[C@@H]([C@]34[C@H]1[C@](O)([C@H]([C@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)O)OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C
InChI InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33-,34-,35+,36-,37+/m0/s1
InChI Key XLTANAWLDBYGFU-VTLKBQQISA-N
Selectivity at ion channels
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
nicotinic acetylcholine receptor α7 subunit Rn Antagonist Antagonist 8.7 pKd -
pKd 8.7 (Kd 1.9x10-9 M) native α7*
nicotinic acetylcholine receptor α9 subunit Hs Antagonist Antagonist 8.1 pKd -
pKd 8.1 (Kd 7.5x10-9 M) α9α10
nicotinic acetylcholine receptor α10 subunit Hs Antagonist Antagonist 8.1 pKd -
pKd 8.1 (Kd 7.5x10-9 M) α9α10