joro toxin   

GtoPdb Ligand ID: 4229

Comment: Toxin isolated from the venom of spider species Nephila clavata. There is some ambiguity surrounding the structures representing this compound on other databases. The structure shown here is that of CID 119582, which had the synonym joro spider toxin 3.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 11
Hydrogen bond donors 9
Rotatable bonds 26
Topological polar surface area 220.93
Molecular weight 565.36
XLogP -1.56
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
Canonical SMILES NCCCNCCCCNCCC(=O)NCCCCCNC(=O)C(NC(=O)Cc1ccc(cc1O)O)CC(=O)N
Isomeric SMILES NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(cc1O)O)CC(=O)N
InChI InChI=1S/C27H47N7O6/c28-10-6-13-30-11-4-5-12-31-16-9-25(38)32-14-2-1-3-15-33-27(40)22(19-24(29)37)34-26(39)17-20-7-8-21(35)18-23(20)36/h7-8,18,22,30-31,35-36H,1-6,9-17,19,28H2,(H2,29,37)(H,32,38)(H,33,40)(H,34,39)/t22-/m0/s1
InChI Key SJLRBGDPTALRDM-QFIPXVFZSA-N
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
GluA1 Hs Channel blocker (extracellular joro toxin) - - - -
selective for channels lacking GluA2
GluA3 Hs Channel blocker (extracellular joro toxin) - - - -
selective for channels lacking GluA2
GluA4 Hs Channel blocker (extracellular joro toxin) - - - -
selective for channels lacking GluA2