{"id":14615,"npaid":"NPA014615","original_name":"Echoside B","mol_formula":"C25H24O9","mol_weight":"468.4580","exact_mass":"468.1420","inchikey":"ULMASYHIMBKYFX-MDYSUIJBSA-N","smiles":"COC1=C(C(=C(C=C1C2=CC=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4)O","cluster_id":1955,"node_id":1569,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H24O9/c1-32-22-15(13-8-4-2-5-9-13)12-16(17(18(22)26)14-10-6-3-7-11-14)33-25-21(29)19(27)20(28)23(34-25)24(30)31/h2-12,19-21,23,25-29H,1H3,(H,30,31)/t19-,20-,21+,23-,25+/m0/s1","m_plus_h":"469.1493","m_plus_na":"491.1312","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":"COC1=C(C(=C(C=C1C2=CC=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000340"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000847173%NCGC00380369-01!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-4-methoxy-2,5-diphenylphenoxy)oxane-2%1"},{"external_db_name":"npmrd","external_db_code":"NP0012506"}],"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":"COC1=C(O)C(=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1C1=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=ULMASYHIMBKYFX-MDYSUIJBSA-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":["1-hydroxy-4-unsubstituted benzenoids","Acetals","Alcohols and polyols","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenoids","Beta hydroxy acids and derivatives","Biphenyls and derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Ethers","Glucuronic acid derivatives","Glucuronides","Glycosyl compounds","Hydrocarbon derivatives","Hydroxy acids and derivatives","Methoxybenzenes","Methoxyphenols","Monocarboxylic acids and derivatives","Monosaccharides","O-glucuronides","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","P-terphenyls","Phenol ethers","Phenolic glycosides","Phenols","Phenoxy compounds","Polyols","Pyrans","Secondary alcohols","Sugar acids and derivatives","Terphenyls"],"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","Biphenyl","Glycosyl compound","O-glycosyl compound","Methoxyphenol","Methoxybenzene","Phenol ether","Phenoxy compound","Anisole","Beta-hydroxy acid","Alkyl aryl ether","1-hydroxy-4-unsubstituted benzenoid","Phenol","Oxane","Hydroxy acid","Pyran","Monosaccharide","Secondary alcohol","Polyol","Acetal","Organoheterocyclic compound","Ether","Carboxylic acid","Carboxylic acid derivative","Oxacycle","Monocarboxylic acid or derivatives","Organooxygen compound","Carbonyl group","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Alcohol","Aromatic heteromonocyclic 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/C0000041","name":"Biphenyls and derivatives","chemont_id":"CHEMONTID:0000041","description":"Organic compounds containing to benzene rings linked together by a C-C 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/C0000190","name":"Methoxyphenols","chemont_id":"CHEMONTID:0000190","description":"Compounds containing a methoxy group attached to the benzene ring of a phenol moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004113","name":"Methoxybenzenes","chemont_id":"CHEMONTID:0004113","description":"Organic aromatic compounds containing a monocyclic benzene moiety carrying exactly or one more methoxy groups."},{"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/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"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/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/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/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/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/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/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/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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["glycoside (CHEBI:24400)","glucosiduronic acid (CHEBI:24302)","biphenyls (CHEBI:22888)","methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","benzenes (CHEBI:22712)","aromatic ether (CHEBI:35618)","3-hydroxy carboxylic acid (CHEBI:61355)","pyrans (CHEBI:26407)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","acetal (CHEBI:59769)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","monocarboxylic acid (CHEBI:25384)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","para-terphenyl (CHEBI:75874)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","carbohydrate acid derivative (CHEBI:63436)","benzenoid aromatic compound (CHEBI:33836)","ether (CHEBI:25698)","organic acid (CHEBI:64709)","hydroxy carboxylic acid (CHEBI:24669)","organic heterocyclic compound (CHEBI:24532)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ring assembly (CHEBI:36820)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Diphenyl ethers, biphenyls, dibenzyls and stilbenes (PK1309)"]},"npclassifier":{"isglycoside":true,"class_results":["p-Terphenyls"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Terphenyls"]}}