cohumulone   Click here for help

GtoPdb Ligand ID: 12422

Synonyms: (+/-)-cohumulone
Compound class: Natural product
Comment: Cohumulone is a bitter tasting compound that is found in hop resin.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 94.83
Molecular weight 348.43
XLogP 3.77
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=CCC1=C(C(CC=C(C)C)(C(=O)C(=C1O)C(=O)C(C)C)O)O)C
Isomeric SMILES CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O
InChI InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3
InChI Key DRSITEVYZGOOQG-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel