xestospongin C   

GtoPdb Ligand ID: 4344

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 0
Topological polar surface area 24.94
Molecular weight 446.39
XLogP 7.08
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES C1CCCC2CCCN3C2OC(CCCCCCC2C4OC(CC1)CCN4CCC2)CC3
Isomeric SMILES C1CCC[C@@H]2CCCN3[C@@H]2O[C@@H](CCCCCC[C@@H]2[C@H]4O[C@@H](CC1)CCN4CCC2)CC3
InChI InChI=1S/C28H50N2O2/c1-3-7-15-25-17-21-30-20-10-14-24(28(30)31-25)12-6-2-4-8-16-26-18-22-29-19-9-13-23(11-5-1)27(29)32-26/h23-28H,1-22H2/t23-,24+,25-,26-,27+,28+/m0/s1
InChI Key PQYOPBRFUUEHRC-MUJQFDPKSA-N
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
IP3R1 Hs Antagonist Antagonist - - -
μM range