Xanthoplanine

Base Information

• Chemical Name: Xanthoplanine
• CAS No.: 6872-88-4
• Molecular Formula: C21H26NO4
• Molecular Weight: 0
• ChEMBL ID: CHEMBL1180065
• DSSTox Substance ID: DTXSID201317557
• Metabolomics Workbench ID: 46009
• Nikkaji Number: J15.668J
• Pharos Ligand ID: X8AGUAQU1XRL
• Wikidata: Q104395630
• Mol file: 6872-88-4.mol

Synonyms:(6aS)-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-6-ium-9-ol;xanthoplanine

Chemical Property of Xanthoplanine

Chemical Property:

• PSA: 47.92000
• LogP: 3.27350
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 356.18618331
• Heavy Atom Count: 26
• Complexity: 512

Purity/Quality:

Analysis control,HPLC≥92.0% ^*data from raw suppliers

Xanthoplanine 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OC)C
• Isomeric SMILES: C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)OC)C
• Description: A quaternary base present in Xanthoxylum planisplium, this alkaloid is isolated as the iodide hemihydrate, m.p. 148-9°C (dec.); [α]21/sup>D + 71°(MeOH). Three methoxyl groups and a phenolic hydroxyl group are present, the O-methyl ether being characterized as the iodide, m.p. 225-7°C (dec.); [α]26/sup>D + 80° (EtOH).