5'-iodoresiniferatoxin   Click here for help

GtoPdb Ligand ID: 4109

Synonyms: I-RTX
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 120.75
Molecular weight 754.16
XLogP 3.92
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(CC(=O)OCC2=CC3C4OC5(OC3(C3C(C2)(O)C(=O)C(=C3)C)C(CC4(O5)C(=C)C)C)Cc2ccccc2)cc(c1O)I
Isomeric SMILES COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4O[C@]5(O[C@]3([C@H]3[C@@](C2)(O)C(=O)C(=C3)C)[C@@H](C[C@@]4(O5)C(=C)C)C)Cc2ccccc2)cc(c1O)I
InChI InChI=1S/C37H39IO9/c1-20(2)35-16-22(4)37-26(33(35)45-36(46-35,47-37)18-23-9-7-6-8-10-23)12-25(17-34(42)29(37)11-21(3)32(34)41)19-44-30(39)15-24-13-27(38)31(40)28(14-24)43-5/h6-14,22,26,29,33,40,42H,1,15-19H2,2-5H3/t22-,26+,29-,33-,34-,35-,36-,37-/m1/s1
InChI Key TZUJORCXGLGWDV-DZBJMWFRSA-N
Classification Click here for help
Compound class Natural product or derivative
Synonyms Click here for help
I-RTX
Database Links Click here for help
CAS Registry No. 535974-91-5 (source: Scifinder)
ChEMBL Ligand CHEMBL595069
GtoPdb PubChem SID 178100931
PubChem CID 6324614
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Wikipedia Iodoresiniferatoxin