{"id":16731,"npaid":"NPA016731","original_name":"Amycolamicin","mol_formula":"C44H60Cl2N4O14","mol_weight":"939.8840","exact_mass":"938.3483","inchikey":"IKNUYGJLHHAVHT-FHIRBROQSA-N","smiles":"C[C@H]1C=C[C@H]2[C@@H](CCC(=C)[C@@H]2[C@H]1C(=C3C(=O)[C@@H](N(C3=O)[C@H]4[C@@H]([C@@H]([C@@H]([C@@H](O4)C)OC(=O)N)OC(=O)C)OC)C(C)C)O)O[C@H]5C[C@]([C@@H]([C@H](O5)C)O)([C@H](C)NC(=O)C6=C(C(=C(N6)C)Cl)Cl)O","cluster_id":5690,"node_id":4029,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C44H60Cl2N4O14/c1-16(2)33-35(53)29(41(56)50(33)42-38(59-10)37(62-23(9)51)36(20(6)61-42)64-43(47)57)34(52)28-18(4)11-13-24-25(14-12-17(3)27(24)28)63-26-15-44(58,39(54)21(7)60-26)22(8)49-40(55)32-31(46)30(45)19(5)48-32/h11,13,16,18,20-22,24-28,33,36-39,42,48,52,54,58H,3,12,14-15H2,1-2,4-10H3,(H2,47,57)(H,49,55)/t18-,20-,21+,22-,24-,25+,26-,27-,28-,33-,36+,37+,38+,39+,42+,44+/m0/s1","m_plus_h":"939.3556","m_plus_na":"961.3375","origin_reference":{"doi":"10.1002/chem.201202645","pmid":23129443,"authors":"Sawa, Ryuichi; Takahashi, Yoshiaki; Hashizume, Hideki; Sasaki, Kazushige; Ishizaki, Yoshimasa; Umekita, Maya; Hatano, Masaki; Abe, Hikaru; Watanabe, Takumi; Kinoshita, Naoko; Homma, Yoshiko; Hayashi, Chigusa; Inoue, Kunio; Ohba, Syunichi; Masuda, Toru; Arakawa, Masayuki; Kobayashi, Yoshihiko; Hamada, Masa; Igarashi, Masayuki; Adachi, Hayamitsu; Nishimura, Yoshio; Akamatsu, Yuzuru","title":"Amycolamicin: A Novel Broad-Spectrum Antibiotic Inhibiting Bacterial Topoisomerase","journal":"Chemistry - A European Journal","year":2012,"volume":"18","issue":"49","pages":"15772-15781"},"origin_organism":{"id":5166,"type":"Bacterium","genus":"Amycolatopsis","species":"sp. MK575-fF5","taxon":{"id":232,"name":"Amycolatopsis","rank":"genus","taxon_db":"lpsn","external_id":"515111","ncbi_id":1813,"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":224,"name":"Pseudonocardiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85010},{"id":225,"name":"Pseudonocardiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2070}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/chem.201202645","structure_smiles":"C[C@H]1C=C[C@H]2[C@@H](CCC(=C)[C@@H]2[C@H]1C(=C3C(=O)[C@@H](N(C3=O)[C@H]4[C@@H]([C@@H]([C@@H]([C@@H](O4)C)OC(=O)N)OC(=O)C)OC)C(C)C)O)O[C@H]5C[C@]([C@@H]([C@H](O5)C)O)([C@H](C)NC(=O)C6=C(C(=C(N6)C)Cl)Cl)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011234"}],"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](OC(C)=O)[C@H](OC(N)=O)[C@H](C)O[C@H]1N1[C@@H](C(C)C)C(=O)C(=C(O)[C@H]2[C@@H](C)C=C[C@H]3[C@@H](CCC(=C)[C@H]23)O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](O)[C@@H](C)O2)C1=O","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=IKNUYGJLHHAVHT-FHIRBROQSA-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-diols","2-heteroaryl carboxamides","Acetals","Alcohols and polyols","Amino acids and derivatives","Amino acids, peptides, and analogues","Aryl chlorides","Aryl halides","Azacyclic compounds","Carbamate esters","Carbamic acids and derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Dialkyl ethers","Enols","Ethers","Glycosyl compounds","Glycosylamines","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Lactams","Monocarboxylic acids and derivatives","Monosaccharides","N-alkylpyrrolidines","O-glycosyl compounds","Organic acids and derivatives","Organic carbonic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Polyols","Pyrrole carboxamides","Pyrrole carboxylic acids and derivatives","Pyrroles","Pyrrolidine-2-ones","Pyrrolidine-3-ones","Pyrrolidines","Pyrrolidones","Secondary alcohols","Secondary carboxylic acid amides","Substituted pyrroles","Tertiary alcohols","Tertiary carboxylic acid amides","Vinyl halides","Vinylogous acids","Vinylogous halides"],"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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.","substituents":["N-glycosyl compound","O-glycosyl compound","2-heteroaryl carboxamide","Pyrrole-2-carboxamide","Pyrrole-2-carboxylic acid or derivatives","Aryl chloride","Aryl halide","Monosaccharide","Oxane","Pyrrolidone","2-pyrrolidone","3-pyrrolidone","Substituted pyrrole","N-alkylpyrrolidine","Tertiary carboxylic acid amide","Tertiary alcohol","Heteroaromatic compound","Vinylogous acid","Vinylogous halide","Carbamic acid ester","Pyrrole","Pyrrolidine","Carboxamide group","Secondary carboxylic acid amide","Secondary alcohol","Cyclic ketone","Carboxylic acid ester","Ketone","Lactam","Carbonic acid derivative","1,2-diol","Acetal","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Organoheterocyclic compound","Azacycle","Oxacycle","Ether","Enol","Dialkyl ether","Carbonyl group","Organic nitrogen compound","Alcohol","Organohalogen compound","Organochloride","Organonitrogen compound","Organic oxide","Hydrocarbon derivative","Organopnictogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002105","name":"Glycosyl compounds","chemont_id":"CHEMONTID:0002105","description":"Carbohydrate derivatives in which a sugar group is bonded through its anomeric carbon to another group via a C-, S-,N-,O-, or Se- glycosidic bond."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002203","name":"Glycosylamines","chemont_id":"CHEMONTID:0002203","description":"Compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004817","name":"2-heteroaryl carboxamides","chemont_id":"CHEMONTID:0004817","description":"Compounds containing a heteroaromatic ring that carries a carboxamide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002556","name":"Pyrrole carboxamides","chemont_id":"CHEMONTID:0002556","description":"Heterocyclic compounds containing a pyrrole ring bearing a carboxamide."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003032","name":"Pyrrolidine-3-ones","chemont_id":"CHEMONTID:0003032","description":"Pyrrolidines which bear a C=O group at position 3 of the pyrrolidine ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003031","name":"Pyrrolidine-2-ones","chemont_id":"CHEMONTID:0003031","description":"Pyrrolidines which bear a C=O group at position 2 of the pyrrolidine 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/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/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/C0003888","name":"Vinylogous halides","chemont_id":"CHEMONTID:0003888","description":"Organic compounds containing a halogen atom, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/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/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001162","name":"Carbamate esters","chemont_id":"CHEMONTID:0001162","description":"Compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids."},{"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/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"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/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/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000364","name":"Organic carbonic acids and derivatives","chemont_id":"CHEMONTID:0000364","description":"Compounds comprising the organic carbonic acid or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. 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/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/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/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/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/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/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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":["N-glycosyl compound (CHEBI:21731)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","pyrroles (CHEBI:26455)","organochlorine compound (CHEBI:36683)","pyrrolidinone (CHEBI:38275)","pyrrolidin-2-ones (CHEBI:74223)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","N-alkylpyrrolidine (CHEBI:46775)","organohalogen compound (CHEBI:36684)","enone (CHEBI:51689)","enol (CHEBI:33823)","tertiary alcohol (CHEBI:26878)","carbamate ester (CHEBI:23003)","polyol (CHEBI:26191)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","cyclic ketone (CHEBI:3992)","lactam (CHEBI:24995)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","organonitrogen heterocyclic compound (CHEBI:38101)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","acetal (CHEBI:59769)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","glycoside (CHEBI:24400)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","amide (CHEBI:32988)","organic heterocyclic compound (CHEBI:24532)","haloarene (CHEBI:50887)","pyrrolidines (CHEBI:38260)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","carbon oxoacid (CHEBI:35605)","ketone (CHEBI:17087)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["3-Decalinoyltetramic acids"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Cyclic polyketides"]}}