N-methyllaurotetanine   Click here for help

GtoPdb Ligand ID: 13242

Synonyms: 2-O-methylboldine | Boldine 2-methyl ether | Lauroscholtzine | Rogersine
Compound class: Natural product
Comment: N-methyllaurotetanine is a plant-derived natural aporphine alkaloid. It has been isolated from Eschscholzia californica (Californian poppy). Activity as a serotonin 5-HT1A receptor agonist has been demonstrated [1].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 51.16
Molecular weight 341.4
XLogP 1.17
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)OC
Isomeric SMILES CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)OC
InChI InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1
InChI Key ZFLRVRLYWHNAEC-AWEZNQCLSA-N
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Molecular structure representations generated using Open Babel