tonantzitlolone   Click here for help

GtoPdb Ligand ID: 10287

Comment: Tonantzitlolone is a natural product with effects similar to (-)-englerin A. Like (-)-englerin A the effects of tonantzitlolone appear to mediated by activation of cation flux via TRPC ion channels, principally the TRPC1/4/5 channel subtypes [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 102.29
Molecular weight 464.28
XLogP 3.08
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CCC(=CC(=O)OC1C(C)CC2OC1(O)C(O)C1(C)CCC(O1)C(C=CC(C2=O)C)(C)C)C
Isomeric SMILES CC/C(=C/C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(/C=C\[C@@H](C2=O)C)(C)C)/C
InChI InChI=1S/C26H40O7/c1-8-15(2)13-20(27)31-22-17(4)14-18-21(28)16(3)9-11-24(5,6)19-10-12-25(7,33-19)23(29)26(22,30)32-18/h9,11,13,16-19,22-23,29-30H,8,10,12,14H2,1-7H3/b11-9-,15-13+/t16-,17+,18+,19-,22+,23-,25+,26-/m0/s1
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel