R,R-THC   Click here for help

GtoPdb Ligand ID: 2822

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 0
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 40.46
Molecular weight 320.18
XLogP 6.55
No. Lipinski's rules broken 1
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Canonical SMILES CCC1Cc2cc(O)ccc2C2=C1c1ccc(cc1CC2CC)O
Isomeric SMILES CC[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(cc1C[C@H]2CC)O
InChI InChI=1S/C22H24O2/c1-3-13-9-15-11-17(23)6-8-20(15)22-14(4-2)10-16-12-18(24)5-7-19(16)21(13)22/h5-8,11-14,23-24H,3-4,9-10H2,1-2H3/t13-,14-/m1/s1
Selectivity at nuclear hormone receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Estrogen receptor-β Hs Antagonist Antagonist 8.4 pKi - 1-2
pKi 8.4 (Ki 3.6x10-9 M) [1-2]
Estrogen receptor-α Hs Agonist Agonist 8.4 pKi - 2
pKi 8.4 [2]
Ligand mentioned in the following text fields