santonin   Click here for help

GtoPdb Ligand ID: 12448

Synonyms: (-)-Santonin | alpha-Santonin | L-alpha-Santonin | Semenen
Compound class: Natural product
Comment: Santonin is a natural product that is present in Artemisia sp. plants (Artemisia spicigera, Artemisia diffusa)
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 0
Topological polar surface area 43.37
Molecular weight 246.3
XLogP 2.04
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)C(=C3[C@H]2OC1=O)C
Isomeric SMILES C[C@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C
InChI InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1
InChI Key XJHDMGJURBVLLE-BOCCBSBMSA-N
References
1. Nowak S, Di Pizio A, Levit A, Niv MY, Meyerhof W, Behrens M. (2018)
Reengineering the ligand sensitivity of the broadly tuned human bitter taste receptor TAS2R14.
Biochim Biophys Acta Gen Subj, 1862 (10): 2162-2173. [PMID:30009876]