Citrusinine II   Click here for help

GtoPdb Ligand ID: 11377

Synonyms: Citrusinine-II | compound 5 [PMID: 21277783]
Comment: Citrusinine II is a natural compound found in the tropical plant Atalantia monophylla. It inhibits TRPV3 channel activity in vitro (IC50 12.43 μM) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 0
Hydrogen bond donors 3
Rotatable bonds 1
Topological polar surface area 91.92
Molecular weight 287.08
XLogP 3.37
No. Lipinski's rules broken 0
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Canonical SMILES COc1c(O)cc(c2c1n(C)c1c(c2=O)cccc1O)O
Isomeric SMILES COc1c(O)cc(c2c1n(C)c1c(c2=O)cccc1O)O
InChI InChI=1S/C15H13NO5/c1-16-12-7(4-3-5-8(12)17)14(20)11-9(18)6-10(19)15(21-2)13(11)16/h3-6,17-19H,1-2H3
Bioactivity Comments
Citrusinine II exhibits anti-itch activity in vivo [1].
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
cathepsin V Hs Inhibitor Inhibition 5.4 pKi - 2
pKi 5.4 (Ki 4.2x10-6 M) [2]
Description: Inhibition of human recombinant cathepsin V.