Comment: Hobartine is an alkaloid found in the traditional herbal remedy made from Aristotelia chilensis (maqui) leaves. Inhibition of the activity of periperhal ion channels (such as NaV1.8) may contribute to the analgesic activity of hobartine-containing extracts.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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2
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Hydrogen bond donors
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2
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Rotatable bonds
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2
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Topological polar surface area
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24.06
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Molecular weight
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294.43
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XLogP
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3.19
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No. Lipinski's rules broken
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0
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SMILES / InChI / InChIKey
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Canonical SMILES
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CC1=CC[C@H]2C[C@@H]1[C@@H](CC3=CNC4=C3C=CC=C4)NC2(C)C
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Isomeric SMILES
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CC1=CC[C@H]2C[C@@H]1[C@H](NC2(C)C)CC3=CNC4=CC=CC=C43
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InChI
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InChI=1S/C20H26N2/c1-13-8-9-15-11-17(13)19(22-20(15,2)3)10-14-12-21-18-7-5-4-6-16(14)18/h4-8,12,15,17,19,21-22H,9-11H2,1-3H3/t15-,17-,19+/m0/s1
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InChI Key
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NSDQMUJDDVITQX-VDZJLULYSA-N
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