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
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
TAS2R14 Hs Agonist Agonist 5.0 pEC50 - 1
pEC50 5.0 (EC50 9.03x10-6 M) [1]