{"id":21180,"npaid":"NPA021180","original_name":"N-demethyl-7-O-demethylcelesticetin","mol_formula":"C22H32N2O9S","mol_weight":"500.5700","exact_mass":"500.1829","inchikey":"GEJPGRHNEXXHBZ-PWOXNDPSSA-N","smiles":"C[C@@H]([C@@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)SCCOC(=O)C2=CC=CC=C2O)O)O)O)NC(=O)[C@H]3CCCN3)O","cluster_id":5591,"node_id":3958,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H32N2O9S/c1-11(25)15(24-20(30)13-6-4-8-23-13)19-17(28)16(27)18(29)22(33-19)34-10-9-32-21(31)12-5-2-3-7-14(12)26/h2-3,5,7,11,13,15-19,22-23,25-29H,4,6,8-10H2,1H3,(H,24,30)/t11-,13+,15-,16-,17+,18+,19+,22+/m0/s1","m_plus_h":"501.1902","m_plus_na":"523.1721","origin_reference":{"doi":"10.7164/antibiotics.26.7","pmid":4781281,"authors":"Argoudelis AD; Coats JH; Lemaux PG; Sebek OK","title":"Antibiotics produced by mutants of Streptomyces caelestis. II. N-demethylcelesticetin and N-demethyl-7-O-demethylcelesticetin.","journal":"Journal of Antibiotics","year":1973,"volume":"26","issue":"1","pages":"7-14"},"origin_organism":{"id":6401,"type":"Bacterium","genus":"Streptomyces","species":"caelestis strain 22218a","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.26.7","structure_smiles":"C[C@@H]([C@@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)SCCOC(=O)C2=CC=CC=C2O)O)O)O)NC(=O)[C@H]3CCCN3)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0021452"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"[H][C@@](C)(O)[C@]([H])(N=C(O)[C@@]1([H])CCCN1)[C@@]1([H])O[C@]([H])(SCCOC(=O)C2=CC=CC=C2O)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O","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=GEJPGRHNEXXHBZ-PWOXNDPSSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000011","name":"Carbohydrates and carbohydrate conjugates","chemont_id":"CHEMONTID:0000011","description":"Monosaccharides, disaccharides, oligosaccharides, polysaccharides, and their derivatives."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carbohydrates and carbohydrate conjugates","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkylamines","Glycosyl compounds","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Monocarboxylic acids and derivatives","Monosaccharides","Monothioacetals","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Oxacyclic compounds","Oxanes","Phenols","Polyols","Propargyl-type 1,3-dipolar organic compounds","Pyrrolidines","Salicylic acid and derivatives","Secondary alcohols","Secondary amines","Sulfenyl compounds","Thioacetals","Thioglycosides","Vinylogous acids","o-Hydroxybenzoic acid esters"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as thioglycosides. These are glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond.","substituents":["O-hydroxybenzoic acid ester","S-glycosyl compound","Salicylic acid or derivatives","Benzoate ester","Benzoic acid or derivatives","Benzoyl","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Benzenoid","Oxane","Monosaccharide","Monocyclic benzene moiety","Vinylogous acid","Pyrrolidine","Monothioacetal","Secondary alcohol","Carboxylic acid ester","Amino acid or derivatives","Oxacycle","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Sulfenyl compound","Secondary amine","Polyol","Monocarboxylic acid or derivatives","Secondary aliphatic amine","Carboxylic acid derivative","Carboximidic acid derivative","Carboximidic acid","Organic nitrogen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organosulfur compound","Organonitrogen compound","Amine","Alcohol","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002205","name":"Thioglycosides","chemont_id":"CHEMONTID:0002205","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002105","name":"Glycosyl compounds","chemont_id":"CHEMONTID:0002105","description":"Carbohydrate derivatives in which a sugar group is bonded through its anomeric carbon to another group via a C-, S-,N-,O-, or Se- glycosidic bond."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004700","name":"o-Hydroxybenzoic acid esters","chemont_id":"CHEMONTID:0004700","description":"Benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000487","name":"Salicylic acid and derivatives","chemont_id":"CHEMONTID:0000487","description":"Compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"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/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000218","name":"Pyrrolidines","chemont_id":"CHEMONTID:0000218","description":"Compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002131","name":"Monothioacetals","chemont_id":"CHEMONTID:0002131","description":"Compounds containing a monothioacetal functional group with the general structure R2C(OR')(SR')."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"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/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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002228","name":"Dialkylamines","chemont_id":"CHEMONTID:0002228","description":"Organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group)."},{"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/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."},{"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/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."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzoate ester (CHEBI:36054)","carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","phenols (CHEBI:33853)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","enone (CHEBI:51689)","enol (CHEBI:33823)","pyrrolidines (CHEBI:38260)","monothioacetal (CHEBI:59793)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","organosulfur compound (CHEBI:33261)","dipolar compound (CHEBI:51151)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","secondary amino compound (CHEBI:50995)","carboximidic acid (CHEBI:48378)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","S-glycosyl compound (CHEBI:35275)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","hydroxybenzoic acid (CHEBI:24676)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","thioacetal (CHEBI:59792)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)","glycoside (CHEBI:24400)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":[],"pathway_results":[],"superclass_results":[]}}