grosheimin   Click here for help

GtoPdb Ligand ID: 12468

Synonyms: grossheimin
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
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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
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
TAS2R46 Hs Agonist Agonist 5.3 pEC50 - 1
pEC50 5.3 (EC50 5.6x10-6 M) [1]
TAS2R43 Hs Agonist Agonist 5.2 pEC50 - 1
pEC50 5.2 (EC50 6.9x10-6 M) [1]