title: Super Natural II--a database of natural products.
abstract: Natural products play a significant role in drug discovery and development. Many topological pharmacophore patterns are common between natural products and commercial drugs. A better understanding of the specific physicochemical and structural features of natural products is important for corresponding drug development. Several encyclopedias of natural compounds have been composed, but the information remains scattered or not freely available. The first version of the Supernatural database containing ∼ 50,000 compounds was published in 2006 to face these challenges. Here we present a new, updated and expanded version of natural product database, Super Natural II (http://bioinformatics.charite.de/supernatural), comprising ∼ 326,000 molecules. It provides all corresponding 2D structures, the most important structural and physicochemical properties, the predicted toxicity class for ∼ 170,000 compounds and the vendor information for the vast majority of compounds. The new version allows a template-based search for similar compounds as well as a search for compound names, vendors, specific physical properties or any substructures. Super Natural II also provides information about the pathways associated with synthesis and degradation of the natural products, as well as their mechanism of action with respect to structurally similar drugs and their target proteins.
authors.affiliation: Structural Bioinformatics Group, Charite-University Medicine Berlin, Institute of Physiology, Lindenberger Weg 80, 13125 Berlin, Germany Graduate School of Computational Systems Biology, Humboldt-Universität zu Berlin Invalidenstrasse 42, 10115 Berlin, Germany.
authors.forename: Priyanka
authors.initials: P
authors.lastname: Banerjee
authors.affiliation: Structural Bioinformatics Group, Charite-University Medicine Berlin, Institute of Physiology, Lindenberger Weg 80, 13125 Berlin, Germany.
authors.forename: Jevgeni
authors.initials: J
authors.lastname: Erehman
authors.affiliation: Structural Bioinformatics Group, Charite-University Medicine Berlin, Institute of Physiology, Lindenberger Weg 80, 13125 Berlin, Germany German Cancer Consortium (DKTK), Im Neuenheimer Feld 280, 69120 Heidelberg, Germany.
authors.forename: Björn-Oliver
authors.initials: BO
authors.lastname: Gohlke
authors.affiliation: Institute of Food Research, Norwich Research Park, Colney, Norwich, UK.
authors.forename: Thomas
authors.initials: T
authors.lastname: Wilhelm
authors.affiliation: Structural Bioinformatics Group, Charite-University Medicine Berlin, Institute of Physiology, Lindenberger Weg 80, 13125 Berlin, Germany German Cancer Consortium (DKTK), Im Neuenheimer Feld 280, 69120 Heidelberg, Germany.
authors.forename: Robert
authors.initials: R
authors.lastname: Preissner
authors.affiliation: Structural Bioinformatics Group, Charite-University Medicine Berlin, Institute of Physiology, Lindenberger Weg 80, 13125 Berlin, Germany mathias.dunkel@charite.de.
authors.forename: Mathias
authors.initials: M
authors.lastname: Dunkel
mesh_terms: D001688:Biological Products / Q000737:chemistry* / Q000378:metabolism / Q000633:toxicity*; D016000:Cluster Analysis; D062126:Databases, Chemical; D020407:Internet
chemical_list: D001688:Biological Products