{"id":13910,"npaid":"NPA013910","original_name":"Saccharothriolide B","mol_formula":"C25H31NO7","mol_weight":"457.5230","exact_mass":"457.2101","inchikey":"PUFJWNRDGMBDGV-PHVYJYCRSA-N","smiles":"C[C@@H]1[C@H]([C@H](C(=O)[C@H]([C@H]([C@H](C(=O)O[C@@H]1C2=CC(=CC(=C2)O)O)C)O)C)C)NC3=CC=CC=C3O","cluster_id":4044,"node_id":3009,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H31NO7/c1-12-21(26-19-7-5-6-8-20(19)29)13(2)24(16-9-17(27)11-18(28)10-16)33-25(32)15(4)23(31)14(3)22(12)30/h5-15,21,23-24,26-29,31H,1-4H3/t12-,13-,14-,15-,21+,23-,24+/m1/s1","m_plus_h":"458.2174","m_plus_na":"480.1993","origin_reference":{"doi":"10.1039/c5cc01953b","pmid":25869768,"authors":"Lu, Shan; Nishimura, Shinichi; Hirai, Go; Ito, Masashi; Kawahara, Teppei; Izumikawa, Miho; Sodeoka, Mikiko; Shin-Ya, Kazuo; Tsuchida, Toshio; Kakeya, Hideaki","title":"Saccharothriolides A-C, novel phenyl-substituted 10-membered macrolides isolated from a rare actinomycete Saccharothrix sp","journal":"Chemical Communications","year":2015,"volume":"51","issue":"38","pages":"8074-8077"},"origin_organism":{"id":3973,"type":"Bacterium","genus":"Saccharothrix","species":"sp. A1506","taxon":{"id":241,"name":"Saccharothrix","rank":"genus","taxon_db":"lpsn","external_id":"516532","ncbi_id":2071,"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":224,"name":"Pseudonocardiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85010},{"id":225,"name":"Pseudonocardiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2070}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1039/c5cc01953b","structure_smiles":"C[C@@H]1[C@H]([C@H](C(=O)[C@H]([C@H]([C@H](C(=O)O[C@@H]1C2=CC(=CC(=C2)O)O)C)O)C)C)NC3=CC=CC=C3O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014029"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},"smiles":"[H][C@]1(C)C(=O)O[C@]([H])(C2=CC(O)=CC(O)=C2)[C@]([H])(C)[C@@]([H])(NC2=CC=CC=C2O)[C@@]([H])(C)C(=O)[C@@]([H])(C)[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=PUFJWNRDGMBDGV-PHVYJYCRSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001286","name":"Benzenediols","chemont_id":"CHEMONTID:0001286","description":"Organic compounds containing two hydroxyl groups attached to a benzene ring."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminophenols","Aniline and substituted anilines","Aralkylamines","Benzene and substituted derivatives","Benzenediols","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Hydrocarbon derivatives","Ketones","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Phenols","Phenylalkylamines","Resorcinols","Secondary alcohols","Secondary alkylarylamines","Secondary amines","o-Aminophenols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.","substituents":["O-aminophenol","Phenylalkylamine","Aniline or substituted anilines","Resorcinol","Aminophenol","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Aralkylamine","Secondary aliphatic/aromatic amine","Monocyclic benzene moiety","Cyclic ketone","Secondary alcohol","Lactone","Ketone","Carboxylic acid ester","Amino acid or derivatives","Oxacycle","Organoheterocyclic compound","Secondary amine","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Amine","Alcohol","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000137","name":"Resorcinols","chemont_id":"CHEMONTID:0000137","description":"Compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004654","name":"o-Aminophenols","chemont_id":"CHEMONTID:0004654","description":"Phenols that are substituted with an amine group at the 2-position of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003924","name":"Phenylalkylamines","chemont_id":"CHEMONTID:0003924","description":"Organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000284","name":"Aniline and substituted anilines","chemont_id":"CHEMONTID:0000284","description":"Organic compounds containing an aminobenzene moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002458","name":"Secondary alkylarylamines","chemont_id":"CHEMONTID:0002458","description":"Secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl)."},{"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/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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"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/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/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":["substituted aniline (CHEBI:48975)","phenols (CHEBI:33853)","phenylalkylamine (CHEBI:60977)","anilines (CHEBI:22562)","secondary amine (CHEBI:32863)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","cyclic ketone (CHEBI:3992)","carboxylic ester (CHEBI:33308)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","resorcinols (CHEBI:33572)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","aralkylamine (CHEBI:18000)","benzenes (CHEBI:22712)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","ketone (CHEBI:17087)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","benzenediols (CHEBI:33570)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Macrolide lactones"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}