picrotoxinin   

GtoPdb Ligand ID: 2291

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 85.36
Molecular weight 292.09
XLogP -0.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(=C)C1C2OC(=O)C1C1(C3(C2OC(=O)C23C(C1)O2)C)O
Isomeric SMILES CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1([C@]3([C@@H]2OC(=O)[C@]23[C@@H](C1)O2)C)O
InChI InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1
InChI Key PIMZUZSSNYHVCU-YKWPQBAZSA-N
Classification
Compound class Natural product or derivative
Database Links
BitterDB Ligand 89
CAS Registry No. 17617-45-7 (source: Scifinder)
ChEBI CHEBI:8206
ChEMBL Ligand CHEMBL47244
GtoPdb PubChem SID 135652708
PubChem CID 442292
RCSB PDB Ligand RI5
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Wikipedia Picrotoxinin