{"id":14882,"npaid":"NPA014882","original_name":"Echoside E","mol_formula":"C26H23NO9S","mol_weight":"525.5350","exact_mass":"525.1094","inchikey":"IHUHIFKVCBIAMM-QDSRYJPQSA-N","smiles":"CN1C2=C(C(=C(C(=C2SC1=O)C3=CC=CC=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C5=CC=CC=C5","cluster_id":5249,"node_id":1569,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H23NO9S/c1-27-16-14(12-8-4-2-5-9-12)21(35-25-20(31)18(29)19(30)22(36-25)24(32)33)17(28)15(23(16)37-26(27)34)13-10-6-3-7-11-13/h2-11,18-20,22,25,28-31H,1H3,(H,32,33)/t18-,19-,20+,22-,25+/m0/s1","m_plus_h":"526.1167","m_plus_na":"548.0986","origin_reference":{"doi":"10.1016/j.bmcl.2014.01.037","pmid":24507923,"authors":"Deng, Jingjing; Lu, Chunhua; Li, Shanren; Hao, Huilin; Li, Zhenyu; Zhu, Jing; Li, Yaoyao; Shen, Yuemao","title":"P-Terphenyl O-β-glucuronides, DNA topoisomerase inhibitors from Streptomyces sp. LZ35ΔgdmAI","journal":"Bioorganic and Medicinal Chemistry Letters","year":2014,"volume":"24","issue":"5","pages":"1362-1365"},"origin_organism":{"id":693,"type":"Bacterium","genus":"Streptomyces","species":"sp. LZ35","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":"10.1016/j.bmcl.2014.01.037","structure_smiles":"CN1C2=C(C(=C(C(=C2SC1=O)C3=CC=CC=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C5=CC=CC=C5","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000340"},{"external_db_name":"npmrd","external_db_code":"NP0012509"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"CN1C(=O)SC2=C(C(O)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(=C12)C1=CC=CC=C1)C1=CC=CC=C1","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=IHUHIFKVCBIAMM-QDSRYJPQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002042","name":"Terphenyls","chemont_id":"CHEMONTID:0002042","description":"Polycyclic aromatic compounds containing a terphenyl skeleton, which consists of a benzene ring substituted with two phenyl groups. Isomers of terphenyl include m-terphenyls (1,3-diphenylbenzenes),  o-terphenyls (1,2-diphenylbenzenes),  p-terphenyls (1,4-diphenylbenzenes)."},"ancestors":["Acetals","Alcohols and polyols","Azacyclic compounds","Azoles","Benzene and substituted derivatives","Benzenoids","Benzothiazoles","Beta hydroxy acids and derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Ethers","Glucuronic acid derivatives","Glucuronides","Glycosyl compounds","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxy acids and derivatives","Monocarboxylic acids and derivatives","Monosaccharides","O-glucuronides","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","P-terphenyls","Phenolic glycosides","Polyols","Pyrans","Secondary alcohols","Sugar acids and derivatives","Terphenyls","Thiazoles"],"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 p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton.","substituents":["Para-terphenyl","Phenolic glycoside","O-glucuronide","1-o-glucuronide","Glucuronic acid or derivatives","O-glycosyl compound","Glycosyl compound","1,3-benzothiazole","Beta-hydroxy acid","Oxane","Hydroxy acid","Pyran","Monosaccharide","Heteroaromatic compound","Thiazole","Azole","Secondary alcohol","Acetal","Carboxylic acid derivative","Carboxylic acid","Oxacycle","Monocarboxylic acid or derivatives","Azacycle","Organoheterocyclic compound","Polyol","Organic oxide","Hydrocarbon derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Carbonyl group","Alcohol","Organooxygen compound","Organonitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002126","name":"P-terphenyls","chemont_id":"CHEMONTID:0002126","description":"Terphenyls with a structure containing the 1,4-diphenylbenzene skeleton."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004165","name":"Phenolic glycosides","chemont_id":"CHEMONTID:0004165","description":"Organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002813","name":"O-glucuronides","chemont_id":"CHEMONTID:0002813","description":"Glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond."},{"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/C0000311","name":"Benzothiazoles","chemont_id":"CHEMONTID:0000311","description":"Organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"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/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},{"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/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/C0000095","name":"Thiazoles","chemont_id":"CHEMONTID:0000095","description":"Heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl 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/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/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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."},{"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":["glycoside (CHEBI:24400)","glucosiduronic acid (CHEBI:24302)","benzothiazoles (CHEBI:37947)","3-hydroxy carboxylic acid (CHEBI:61355)","monosaccharide (CHEBI:35381)","pyrans (CHEBI:26407)","oxanes (CHEBI:46942)","organic aromatic compound (CHEBI:33659)","thiazoles (CHEBI:48901)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","organonitrogen heterocyclic compound (CHEBI:38101)","acetal (CHEBI:59769)","monocarboxylic acid (CHEBI:25384)","carboxylic acid (CHEBI:33575)","oxacycle (CHEBI:38104)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","para-terphenyl (CHEBI:75874)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","carbohydrate acid derivative (CHEBI:63436)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","hydroxy carboxylic acid (CHEBI:24669)","azole (CHEBI:68452)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","nitrogen molecular entity (CHEBI:51143)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","ring assembly (CHEBI:36820)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":[],"pathway_results":[],"superclass_results":[]}}