{"id":9277,"npaid":"NPA009277","original_name":"Oxopropaline B","mol_formula":"C21H24N2O7","mol_weight":"416.4300","exact_mass":"416.1584","inchikey":"ZNCHNBXDOIQLBI-IMRWPYOXSA-N","smiles":"C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC(C(=O)C2=NC=C(C3=C2NC4=CC=CC=C43)C)O)O)O)O","cluster_id":277,"node_id":251,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H24N2O7/c1-9-7-22-16(15-14(9)11-5-3-4-6-12(11)23-15)18(26)13(24)8-29-21-20(28)19(27)17(25)10(2)30-21/h3-7,10,13,17,19-21,23-25,27-28H,8H2,1-2H3/t10-,13?,17-,19+,20+,21+/m0/s1","m_plus_h":"417.1657","m_plus_na":"439.1476","origin_reference":{"doi":"10.7164/antibiotics.46.1678","pmid":8270489,"authors":"Abe; Enoki; Nakakita; Uchida; Nakamura; Munekata","title":"Novel cytocidal compounds, oxopropalines from Streptomyces sp. G324 producing lavendamycin. II. Physico-chemical properties and structure elucidations","journal":"Journal of Antibiotics","year":1993,"volume":"46","issue":"11","pages":"1678-1686"},"origin_organism":{"id":303,"type":"Bacterium","genus":"Streptomyces","species":"sp. G324","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.46.1678","structure_smiles":"C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC(C(=O)C2=NC=C(C3=C2NC4=CC=CC=C43)C)O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022836"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"C[C@@H]1O[C@@H](OCC(O)C(=O)C2=NC=C(C)C3=C2NC2=CC=CC=C32)[C@H](O)[C@H](O)[C@H]1O","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=ZNCHNBXDOIQLBI-IMRWPYOXSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001766","name":"Fatty acyl glycosides","chemont_id":"CHEMONTID:0001766","description":"Compounds containing fatty acyl chain linked to a carbohydrate moiety through a glycosidic bond. Fatty acyl glycosides are composed of a glycosyl moiety (one or several units) linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol."},"ancestors":["Acetals","Acyloins","Alcohols and polyols","Aldehydes","Alkaloids and derivatives","Alkyl glycosides","Alpha-hydroxy ketones","Aryl alkyl ketones","Aryl ketones","Azacyclic compounds","Benzenoids","Beta carbolines","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Chemical entities","Disaccharides","Ethers","Fatty Acyls","Fatty acyl glycosides","Fatty acyl glycosides of mono- and disaccharides","Glycosyl compounds","Harmala alkaloids","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Ketones","Lipids and lipid-like molecules","Methylpyridines","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Polyols","Pyridines and derivatives","Pyridoindoles","Pyrroles","Secondary alcohols","Vinylogous amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. These are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.","substituents":["Fatty acyl glycoside of mono- or disaccharide","Harman","Pyridoindole","Beta-carboline","Alkyl glycoside","O-glycosyl compound","Glycosyl compound","Disaccharide","Alkaloid or derivatives","Indole","Indole or derivatives","Aryl alkyl ketone","Aryl ketone","Methylpyridine","Benzenoid","Acyloin","Pyridine","Oxane","Alpha-hydroxy ketone","Vinylogous amide","Pyrrole","Heteroaromatic compound","Ketone","Secondary alcohol","Acetal","Oxacycle","Azacycle","Organoheterocyclic compound","Polyol","Organic nitrogen compound","Hydrocarbon derivative","Organic oxide","Organopnictogen compound","Alcohol","Aldehyde","Organic oxygen compound","Organooxygen compound","Organonitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003861","name":"Fatty acyl glycosides of mono- and disaccharides","chemont_id":"CHEMONTID:0003861","description":"Compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001140","name":"Harmala alkaloids","chemont_id":"CHEMONTID:0001140","description":"Compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001914","name":"Beta carbolines","chemont_id":"CHEMONTID:0001914","description":"Compounds containing a 9H-pyrido[3,4-b]indole moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002125","name":"Alkyl glycosides","chemont_id":"CHEMONTID:0002125","description":"Lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001542","name":"Disaccharides","chemont_id":"CHEMONTID:0001542","description":"Compounds containing two carbohydrate moieties linked to each to each other through a glycosidic bond, no set of three or more glycosidically linked carbohydrate units."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002207","name":"O-glycosyl compounds","chemont_id":"CHEMONTID:0002207","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002497","name":"Indoles","chemont_id":"CHEMONTID:0002497","description":"Compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004152","name":"Methylpyridines","chemont_id":"CHEMONTID:0004152","description":"Organic compounds containing a pyridine ring substituted at one or more positions by a methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002088","name":"Acyloins","chemont_id":"CHEMONTID:0002088","description":"Organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000090","name":"Pyrroles","chemont_id":"CHEMONTID:0000090","description":"Compounds containing a pyrrole ring, which is a five-member aromatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002912","name":"Alpha-hydroxy ketones","chemont_id":"CHEMONTID:0002912","description":"Organic compounds containing a carboxylic acid, and an amine group attached to the alpha carbon atom, relative to the C=O group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["harmala alkaloid (CHEBI:61379)","beta-carbolines (CHEBI:60834)","glycoside (CHEBI:24400)","disaccharide (CHEBI:36233)","indoles (CHEBI:24828)","aromatic ketone (CHEBI:76224)","methylpyridines (CHEBI:25340)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","benzenoid aromatic compound (CHEBI:33836)","oxanes (CHEBI:46942)","pyrroles (CHEBI:26455)","organic aromatic compound (CHEBI:33659)","enone (CHEBI:51689)","enamine (CHEBI:47989)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","organonitrogen heterocyclic compound (CHEBI:38101)","polyol (CHEBI:26191)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","aldehyde (CHEBI:17478)","organonitrogen compound (CHEBI:35352)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","O-acyl carbohydrate (CHEBI:52782)","lipid (CHEBI:18059)","chemical entity (CHEBI:24431)","alkaloid (CHEBI:22315)","organic heterocyclic compound (CHEBI:24532)","pyridoindole (CHEBI:48888)","organooxygen compound (CHEBI:36963)","fatty acid derivative (CHEBI:61697)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","carbonyl compound (CHEBI:36586)","pyridines (CHEBI:26421)","organic acid (CHEBI:64709)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty acyl glycosides (FA13)","Fatty acyl glycosides of mono- and disaccharides (FA1301)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":true,"class_results":["Carboline alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}