{"id":20734,"npaid":"NPA020734","original_name":"1-epidactimicin","mol_formula":"C18H36N6O6","mol_weight":"432.5220","exact_mass":"432.2696","inchikey":"VFBPKQSATYZKRX-GIOBUSRISA-N","smiles":"C[C@H]([C@@H]1CC[C@@H]([C@H](O1)O[C@@H]2[C@@H]([C@@H]([C@@H]([C@@H]([C@@H]2O)N(C)C(=O)CN=CN)OC)O)N)N)N","cluster_id":897,"node_id":777,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H36N6O6/c1-8(20)10-5-4-9(21)18(29-10)30-16-12(22)14(26)17(28-3)13(15(16)27)24(2)11(25)6-23-7-19/h7-10,12-18,26-27H,4-6,20-22H2,1-3H3,(H2,19,23)/t8-,9+,10+,12-,13-,14+,15+,16-,17-,18-/m1/s1","m_plus_h":"433.2769","m_plus_na":"455.2588","origin_reference":{"doi":"10.7164/antibiotics.42.831","pmid":2722692,"authors":"Morioka M; Hotta K; Ikeda D; Naganawa H; Hamada M; Okami Y","title":"1-EPIDACTIMICIN, A NEW AMINOGLYCOSIDE ANTIBIOTIC CONVERTED FROM FORTIMICIN B BY A BLOCKED MUTANT OF ISTAMYCIN-PRODUCING STREPTOMYCES TENJIMARIENSIS","journal":"Journal of Antibiotics","year":1989,"volume":"42","issue":"5","pages":"831-833"},"origin_organism":{"id":1019,"type":"Bacterium","genus":"Streptomyces","species":"tenjimariensis","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":"10.7164/antibiotics.42.831","structure_smiles":"C[C@H]([C@@H]1CC[C@@H]([C@H](O1)O[C@@H]2[C@@H]([C@@H]([C@@H]([C@@H]([C@@H]2O)N(C)C(=O)CN=CN)OC)O)N)N)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0015434"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"CO[C@H]1[C@@H](O)[C@@H](N)[C@@H](O[C@H]2O[C@@H](CC[C@@H]2N)[C@@H](C)N)[C@@H](O)[C@H]1N(C)C(=O)CN=CN","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=VFBPKQSATYZKRX-GIOBUSRISA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000011","name":"Carbohydrates and carbohydrate conjugates","chemont_id":"CHEMONTID:0000011","description":"Monosaccharides, disaccharides, oligosaccharides, polysaccharides, and their derivatives."},"ancestors":["1,2-aminoalcohols","Acetals","Alcohols and polyols","Alkanolamines","Alpha amino acid amides","Alpha amino acids and derivatives","Amidines","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminocyclitol glycosides","Aminocyclitols and derivatives","Aminoglycosides","Aminosaccharides","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxamidines","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cyclitols and derivatives","Cyclohexanols","Cyclohexylamines","Dialkyl ethers","Ethers","Formamidines","Hydrocarbon derivatives","Monoalkylamines","Organic 1,3-dipolar 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","Primary amines","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols","Tertiary carboxylic acid amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.","substituents":["Amino cyclitol glycoside","Alpha-amino acid amide","Alpha-amino acid or derivatives","Aminocyclitol or derivatives","Cyclohexylamine","Cyclohexanol","Oxane","Cyclitol or derivatives","Tertiary carboxylic acid amide","Cyclic alcohol","Secondary alcohol","Carboxamide group","Amino acid or derivatives","1,2-aminoalcohol","Formamidine","Oxacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboximidamide","Ether","Dialkyl ether","Carboxylic acid derivative","Carboxylic acid amidine","Amidine","Acetal","Organic nitrogen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Primary amine","Organonitrogen compound","Primary aliphatic amine","Carbonyl group","Amine","Alcohol","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001675","name":"Aminocyclitol glycosides","chemont_id":"CHEMONTID:0001675","description":"Organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003305","name":"Aminosaccharides","chemont_id":"CHEMONTID:0003305","description":"Saccharides containing a sugar unit that bears an amino group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000282","name":"Aminoglycosides","chemont_id":"CHEMONTID:0000282","description":"Molecules or a portion of a molecule composed of amino-modified sugars."}],"alternative_parents":[{"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/C0002510","name":"Aminocyclitols and derivatives","chemont_id":"CHEMONTID:0002510","description":"Cyclitols, or derivatives thereof with at least one hydroxyl group replace by an amino group. These of also include derivatives where the hydrogen atom of one or more of the hydroxyl groups is replaced with another atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002674","name":"Cyclohexylamines","chemont_id":"CHEMONTID:0002674","description":"Organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002647","name":"Cyclohexanols","chemont_id":"CHEMONTID:0002647","description":"Compounds containing an alcohol group attached to a cyclohexane ring."},{"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/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"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/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"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/C0004729","name":"Formamidines","chemont_id":"CHEMONTID:0004729","description":"Amidines with the general structure Amidines with the general structure RN=CHN(R')R\\\", where R, R',and R\\\" are any atoms not part of an amide or a thioamide group."},{"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/C0003152","name":"Carboximidamides","chemont_id":"CHEMONTID:0003152","description":"Organonitrogen compounds with the general formula RN=CN(R')(R''), (R,R',R'' = H or organyl group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001045","name":"Carboxamidines","chemont_id":"CHEMONTID:0001045","description":"Carboxylic acid derivatives containing the amidine 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/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/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine 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."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["amino acid amide (CHEBI:22475)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","primary aliphatic amine (CHEBI:17062)","cyclohexanols (CHEBI:23480)","oxanes (CHEBI:46942)","carboxamide (CHEBI:37622)","amino alcohol (CHEBI:22478)","dipolar compound (CHEBI:51151)","oxacycle (CHEBI:38104)","formamidines (CHEBI:51917)","ether (CHEBI:25698)","carboxamidine (CHEBI:35359)","acetal (CHEBI:59769)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","glycoside (CHEBI:24400)","amino cyclitol (CHEBI:61689)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","secondary alcohol (CHEBI:35681)","organic heterocyclic compound (CHEBI:24532)","amide (CHEBI:32988)","amine (CHEBI:32952)","amidine (CHEBI:2634)","primary amine (CHEBI:32877)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","amino sugar (CHEBI:28963)","aminoglycoside (CHEBI:47779)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Amino cyclitols"],"pathway_results":["Carbohydrates"],"superclass_results":["Polyols"]}}