joro toxin   Click here for help

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.
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
(2S)-N-{5-[3-({4-[(3-aminopropyl)amino]butyl}amino)propanamido]pentyl}-2-[2-(2,4-dihydroxyphenyl)acetamido]butanediamide
Database Links Click here for help
CAS Registry No. 112163-33-4 (source: Scifinder)
ChEBI CHEBI:67806
ChEMBL Ligand CHEMBL313747
GtoPdb PubChem SID 178101046
PubChem CID 119582
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Search UniChem for chemical match using the InChIKey SJLRBGDPTALRDM-QFIPXVFZSA-N
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Wikipedia Joro_toxin