{"id":11599,"npaid":"NPA011599","original_name":"Azinomycin B","mol_formula":"C31H33N3O11","mol_weight":"623.6150","exact_mass":"623.2115","inchikey":"QIKVYJOCQXXRSJ-TWEUQPGKSA-N","smiles":"CC1=CC=CC2=C(C=C(C=C12)OC)C(=O)O[C@H](C(=O)N/C(=C/3\\[C@H]([C@@H]([C@H]4N3C4)O)OC(=O)C)/C(=O)N/C(=C/O)/C(=O)C)[C@@]5(CO5)C","cluster_id":4471,"node_id":3275,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C31H33N3O11/c1-14-7-6-8-18-19(14)9-17(42-5)10-20(18)30(41)45-27(31(4)13-43-31)29(40)33-23(28(39)32-21(12-35)15(2)36)24-26(44-16(3)37)25(38)22-11-34(22)24/h6-10,12,22,25-27,35,38H,11,13H2,1-5H3,(H,32,39)(H,33,40)/b21-12+,24-23+/t22-,25+,26+,27+,31-,34?/m0/s1","m_plus_h":"624.2188","m_plus_na":"646.2007","origin_reference":{"doi":"10.1248/cpb.34.4554","pmid":3829181,"authors":"Yokoi, K; Nagaoka, K; Nakashima, T","title":"Azinomycins A and B, new antitumor antibiotics. II. Chemical structures","journal":"Chemical and Pharmaceutical Bulletin","year":1986,"volume":"34","issue":"11","pages":"4554-4561"},"origin_organism":{"id":3898,"type":"Bacterium","genus":"Streptomyces","species":"sp.","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":"10.1248/cpb.34.4554","structure_smiles":"CC1=CC=CC2=C(C=C(C=C12)OC)C(=O)O[C@H](C(=O)N/C(=C/3\\[C@H]([C@@H]([C@H]4N3C4)O)OC(=O)C)/C(=O)N/C(=C/O)/C(=O)C)[C@@]5(CO5)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000960"},{"external_db_name":"npmrd","external_db_code":"NP0021263"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},"smiles":"COC1=CC(C(=O)O[C@H](C(=O)N\\C(C(=O)N\\C(=C\\O)C(C)=O)=C2/[C@@H](OC(C)=O)[C@H](O)[C@@H]3CN23)[C@]2(C)CO2)=C2C=CC=C(C)C2=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=QIKVYJOCQXXRSJ-TWEUQPGKSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001871","name":"Naphthalenecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001871","description":"Compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring."},"ancestors":["1,2-aminoalcohols","Acryloyl compounds","Alcohols and polyols","Alkanolamines","Alkyl aryl ethers","Alpha amino acid amides","Alpha amino acids and derivatives","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Anisoles","Azacyclic compounds","Aziridines","Benzene and substituted derivatives","Benzenoids","Benzoic acids and derivatives","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dicarboxylic acids and derivatives","Enamines","Enones","Epoxides","Ethers","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","M-methoxybenzoic acids and derivatives","Methoxybenzoic acids and derivatives","N-acyl-alpha amino acids and derivatives","N-alkylpyrrolidines","N-vinylaziridines","Naphthalenecarboxylic acids and derivatives","Naphthalenes","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Phenol ethers","Piperidines","Pyrrolidines","Secondary alcohols","Secondary carboxylic acid amides","Tertiary amines","Trialkylamines","Vinylaziridines","Vinylogous acids","Vinylogous amides"],"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 naphthalenecarboxylic acids and derivatives. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.","substituents":["N-acyl-alpha amino acid or derivatives","1-naphthalenecarboxylic acid or derivatives","Alpha-amino acid amide","M-methoxybenzoic acid or derivatives","Alpha-amino acid or derivatives","Anisole","Alkyl aryl ether","Dicarboxylic acid or derivatives","Fatty amide","Fatty acyl","Piperidine","N-alkylpyrrolidine","Alpha-branched alpha,beta-unsaturated-ketone","Acryloyl-group","Enone","N-vinylaziridine","Vinylaziridine","Pyrrolidine","Vinylogous amide","Alpha,beta-unsaturated ketone","Vinylogous acid","Amino acid or derivatives","Tertiary aliphatic amine","Tertiary amine","Secondary carboxylic acid amide","Secondary alcohol","Carboxamide group","Ketone","Carboxylic acid ester","1,2-aminoalcohol","Organoheterocyclic compound","Aziridine","Azacycle","Carboxylic acid derivative","Oxacycle","Dialkyl ether","Enamine","Ether","Oxirane","Amine","Carbonyl group","Organopnictogen compound","Organooxygen compound","Organonitrogen compound","Organic nitrogen compound","Hydrocarbon derivative","Alcohol","Organic oxygen compound","Organic oxide","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001871","name":"Naphthalenecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001871","description":"Compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002347","name":"M-methoxybenzoic acids and derivatives","chemont_id":"CHEMONTID:0002347","description":"Benzoic acids  in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy 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/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/C0003674","name":"Alpha-branched alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003674","description":"Alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000331","name":"Fatty amides","chemont_id":"CHEMONTID:0000331","description":"Carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003449","name":"N-alkylpyrrolidines","chemont_id":"CHEMONTID:0003449","description":"Compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000195","name":"Piperidines","chemont_id":"CHEMONTID:0000195","description":"Compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms."},{"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/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004080","name":"N-vinylaziridines","chemont_id":"CHEMONTID:0004080","description":"Compounds containing an aziridine ring where the nitrogen atom is substituted by a vinyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"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/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002239","name":"Trialkylamines","chemont_id":"CHEMONTID:0002239","description":"Organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001897","name":"1,2-aminoalcohols","chemont_id":"CHEMONTID:0001897","description":"Organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom."},{"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/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/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000470","name":"Enamines","chemont_id":"CHEMONTID:0000470","description":"Compounds containing the enamine functional group with the general structure R1N(R2)CR=C(R3)R4."},{"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/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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide 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":["N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","methoxybenzoic acid (CHEBI:25238)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","enone (CHEBI:51689)","dicarboxylic acid (CHEBI:35692)","fatty amide (CHEBI:29348)","N-alkylpyrrolidine (CHEBI:46775)","piperidines (CHEBI:26151)","enol (CHEBI:33823)","enamine (CHEBI:47989)","1-vinylaziridines (CHEBI:51321)","olefinic compound (CHEBI:78840)","secondary alcohol (CHEBI:35681)","carboxamide (CHEBI:37622)","ketone (CHEBI:17087)","tertiary amino compound (CHEBI:50996)","amino alcohol (CHEBI:22478)","carboxylic ester (CHEBI:33308)","organonitrogen heterocyclic compound (CHEBI:38101)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","naphthalenes (CHEBI:25477)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","oxygen molecular entity (CHEBI:25806)","alpha,beta-unsaturated ketone (CHEBI:51721)","lipid (CHEBI:18059)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","aziridines (CHEBI:22681)","vinylaziridines (CHEBI:51320)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","tertiary amine (CHEBI:32876)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Fatty amides (FA08)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}