grosheimin   Click here for help

GtoPdb Ligand ID: 12468

Synonyms: grossheimin
Compound class: Natural product
Comment: Grosheimin is a naturally occurring plant compound. Chemically, it is a sesquiterpene lactone.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 63.6
Molecular weight 262.3
XLogP -0.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C=C1C[C@@H]([C@H]2C(=C)C(=O)O[C@@H]2[C@H]3[C@H](C)C(=O)C[C@@H]13)O
Isomeric SMILES C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)C3=C)O
InChI InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3/t7-,9+,11+,12+,13-,14-/m1/s1
InChI Key YGMIBVIKXJJQQJ-MSOSQAFRSA-N
References
1. Roudnitzky N, Behrens M, Engel A, Kohl S, Thalmann S, Hübner S, Lossow K, Wooding SP, Meyerhof W. (2015)
Receptor Polymorphism and Genomic Structure Interact to Shape Bitter Taste Perception.
PLoS Genet, 11 (9): e1005530. [PMID:26406243]