{"id":16099,"npaid":"NPA016099","original_name":"Endophenazine C","mol_formula":"C25H28N2O7","mol_weight":"468.5060","exact_mass":"468.1897","inchikey":"LXDYYKKSSHBWGU-PFTASDMBSA-N","smiles":"C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC(=O)C2=C3C(=CC=C2)N=C4C=CC=C(C4=N3)CC=C(C)CO)OC)O)O","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H28N2O7/c1-13(12-28)10-11-15-6-4-8-17-19(15)27-20-16(7-5-9-18(20)26-17)24(31)34-25-23(32-3)22(30)21(29)14(2)33-25/h4-10,14,21-23,25,28-30H,11-12H2,1-3H3/t14-,21-,22+,23+,25+/m0/s1","m_plus_h":"469.1970","m_plus_na":"491.1789","origin_reference":{"doi":"10.1038/ja.2015.14","pmid":25690357,"authors":"Wu, Changsheng; Van Wezel, Gilles P.; Hae Choi, Young","title":"Identification of novel endophenaside antibiotics produced by Kitasatospora sp. MBT66","journal":"Journal of Antibiotics","year":2015,"volume":"68","issue":"7","pages":"445-452"},"origin_organism":{"id":1761,"type":"Bacterium","genus":"Kitasatospora","species":"sp. MBT66","taxon":{"id":281,"name":"Kitasatospora","rank":"genus","taxon_db":"lpsn","external_id":"515888","ncbi_id":2063,"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":"10.1038/ja.2015.14","structure_smiles":"C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC(=O)C2=C3C(=CC=C2)N=C4C=CC=C(C4=N3)CC=C(C)CO)OC)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013825"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004788","name":"Diazanaphthalenes","chemont_id":"CHEMONTID:0004788","description":"Aromatic heterocyclic chemical compounds containing a naphthalene derivative, where two carbon atoms are replaced by nitrogen atoms. They are subdivided in benzodiazines and naphthyridines."},"smiles":"CO[C@H]1[C@@H](OC(=O)c2cccc3nc4cccc(CC=C(C)CO)c4nc23)O[C@@H](C)[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=LXDYYKKSSHBWGU-PFTASDMBSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004789","name":"Benzodiazines","chemont_id":"CHEMONTID:0004789","description":"Aromatic heterocyclic compounds containing a benzene ring fused to a diazine ring. The diazine ring is an analogue of benzene, where two carbon atoms are replaced by nitrogen atoms."},"ancestors":["Acetals","Alcohols and polyols","Azacyclic compounds","Benzenoids","Benzodiazines","Carbohydrates and carbohydrate conjugates","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Diazanaphthalenes","Diazines","Ethers","Heteroaromatic compounds","Hexoses","Hydrocarbon derivatives","Monocarboxylic acids and derivatives","Monosaccharides","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","Phenazines and derivatives","Primary alcohols","Pyrazines","Quinoxalines","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring.","substituents":["Phenazine","Hexose monosaccharide","Monosaccharide","Oxane","Pyrazine","Benzenoid","Heteroaromatic compound","Carboxylic acid ester","Secondary alcohol","Acetal","Carboxylic acid derivative","Dialkyl ether","Ether","Monocarboxylic acid or derivatives","Oxacycle","Azacycle","Organopnictogen compound","Organic nitrogen compound","Organic oxygen compound","Organonitrogen compound","Organooxygen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000416","name":"Phenazines and derivatives","chemont_id":"CHEMONTID:0000416","description":"Polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000486","name":"Quinoxalines","chemont_id":"CHEMONTID:0000486","description":"Compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001498","name":"Hexoses","chemont_id":"CHEMONTID:0001498","description":"Monosaccharides in which the sugar unit is a is a six-carbon containing moeity."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000067","name":"Pyrazines","chemont_id":"CHEMONTID:0000067","description":"Compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms."},{"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/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/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/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/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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl 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/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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hexose (CHEBI:18133)","pyrazines (CHEBI:38314)","benzenoid aromatic compound (CHEBI:33836)","oxanes (CHEBI:46942)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","acetal (CHEBI:59769)","organonitrogen heterocyclic compound (CHEBI:38101)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","carbonyl compound (CHEBI:36586)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","phenazines (CHEBI:39201)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","organic heterocyclic compound (CHEBI:24532)","diazines (CHEBI:38313)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","azaarene (CHEBI:50893)","quinoxaline derivative (CHEBI:38771)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Phenazine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Anthranilic acid alkaloids"]}}