{"id":1550,"npaid":"NPA001550","original_name":"7-deoxypactamycin","mol_formula":"C28H38N4O7","mol_weight":"542.6330","exact_mass":"542.2740","inchikey":"ZDHIGMAZJWYGPX-YONDKBSQSA-N","smiles":"CC[C@@]1([C@H]([C@@H]([C@@]([C@]1(C)O)(COC(=O)C2=C(C=CC=C2O)C)O)NC3=CC=CC(=C3)C(=O)C)N)NC(=O)N(C)C","cluster_id":1004,"node_id":866,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H38N4O7/c1-7-27(31-25(36)32(5)6)22(29)23(30-19-12-9-11-18(14-19)17(3)33)28(38,26(27,4)37)15-39-24(35)21-16(2)10-8-13-20(21)34/h8-14,22-23,30,34,37-38H,7,15,29H2,1-6H3,(H,31,36)/t22-,23-,26+,27-,28+/m0/s1","m_plus_h":"543.2813","m_plus_na":"565.2632","origin_reference":{"doi":"10.7164/antibiotics.39.1779","pmid":3818452,"authors":"DOBASHI, KAZUYUKI; ISSHIKI, KUNIO; SAWA, TSUTOMU; OBATA, TAMAMI; HAMADA, MASA; NAGANAWA, HIROSHI; TAKITA, TOMOHISA; TAKEUCHI, TOMIO; UMEZAWA, HAMAO; BEI, HONGSHENG; others","title":"8\"-HYDROXYPACTAMYCIN AND 7-DEOXYPACTAMYCIN, NEW MEMBERS OF THE PACTAMYCIN GROUP","journal":"Journal of Antibiotics","year":1986,"volume":"39","issue":"12","pages":"1779-1783"},"origin_organism":{"id":1130,"type":"Bacterium","genus":"Streptomyces","species":"sp. strain SIPI-A3-0121","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.39.1779","structure_smiles":"CC[C@@]1([C@H]([C@@H]([C@@]([C@]1(C)O)(COC(=O)C2=C(C=CC=C2O)C)O)NC3=CC=CC(=C3)C(=O)C)N)NC(=O)N(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000119"},{"external_db_name":"npmrd","external_db_code":"NP0021259"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen 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or halide group."},"ancestors":["1,2-aminoalcohols","1,2-diols","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acetophenones","Alcohols and polyols","Alkanolamines","Alkyl-phenylketones","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aniline and substituted anilines","Aralkylamines","Aromatic monoterpenoids","Aryl alkyl ketones","Aryl ketones","Benzene and substituted derivatives","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cresols","Cyclic alcohols and derivatives","Cyclopentanols","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Iridoids and derivatives","Ketones","Lipids and lipid-like molecules","Meta cresols","Monoalkylamines","Monocarboxylic acids and derivatives","Monocyclic monoterpenoids","Monoterpenoids","Organic acids and 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These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.","substituents":["Alkyl-phenylketone","O-hydroxybenzoic acid ester","Aromatic monoterpenoid","Benzoate ester","11-noriridane monoterpenoid","Monocyclic monoterpenoid","Monoterpenoid","Salicylic acid or derivatives","Acetophenone","Benzoic acid or derivatives","Benzoyl","M-cresol","Phenylalkylamine","Aniline or substituted anilines","Aryl alkyl ketone","Toluene","1-hydroxy-4-unsubstituted benzenoid","Secondary aliphatic/aromatic amine","1-hydroxy-2-unsubstituted benzenoid","Phenol","Benzenoid","Monocyclic benzene moiety","Cyclopentanol","Tertiary alcohol","Cyclic alcohol","Vinylogous acid","Carbonic acid derivative","Urea","Amino acid or derivatives","1,2-aminoalcohol","Carboxylic acid ester","1,2-diol","Carboxylic acid derivative","Secondary amine","Monocarboxylic acid or derivatives","Organonitrogen compound","Organopnictogen compound","Alcohol","Amine","Organic nitrogen compound","Hydrocarbon derivative","Organic oxide","Primary amine","Primary aliphatic amine","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004298","name":"Alkyl-phenylketones","chemont_id":"CHEMONTID:0004298","description":"Aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group."},"intermediate_nodes":[{"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). 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They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004296","name":"Phenylketones","chemont_id":"CHEMONTID:0004296","description":"Aromatic compounds containing a ketone substituted by one aryl group."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004700","name":"o-Hydroxybenzoic acid esters","chemont_id":"CHEMONTID:0004700","description":"Benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000051","name":"Aromatic monoterpenoids","chemont_id":"CHEMONTID:0000051","description":"Monoterpenoids containing at least one aromatic ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001565","name":"Iridoids and derivatives","chemont_id":"CHEMONTID:0001565","description":"Monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001563","name":"Monocyclic monoterpenoids","chemont_id":"CHEMONTID:0001563","description":"Monoterpenoids containing 1 ring in the isoprene chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000487","name":"Salicylic acid and derivatives","chemont_id":"CHEMONTID:0000487","description":"Compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000119","name":"Acetophenones","chemont_id":"CHEMONTID:0000119","description":"Organic compounds containing the acetophenone structure."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000284","name":"Aniline and substituted anilines","chemont_id":"CHEMONTID:0000284","description":"Organic compounds containing an aminobenzene 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positions 1 and 3, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001091","name":"Toluenes","chemont_id":"CHEMONTID:0001091","description":"Compounds containing a benzene ring which bears a methane group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002458","name":"Secondary alkylarylamines","chemont_id":"CHEMONTID:0002458","description":"Secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl)."},{"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/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002938","name":"Cyclopentanols","chemont_id":"CHEMONTID:0002938","description":"Compounds containing a cyclopentane ring that carries an alcohol group."},{"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/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/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"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/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/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000517","name":"Ureas","chemont_id":"CHEMONTID:0000517","description":"Compounds containing two amine groups joined by a carbonyl (C=O) functional group."},{"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/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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine group."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzoate ester (CHEBI:36054)","monoterpenoid (CHEBI:25409)","iridoid monoterpenoid (CHEBI:50563)","carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","acetophenones (CHEBI:22187)","anilines (CHEBI:22562)","phenylalkylamine (CHEBI:60977)","aromatic ketone (CHEBI:76224)","hydroxytoluene (CHEBI:24751)","toluenes (CHEBI:27024)","secondary amine (CHEBI:32863)","phenols (CHEBI:33853)","cyclopentanols (CHEBI:23495)","enone (CHEBI:51689)","enol (CHEBI:33823)","tertiary alcohol (CHEBI:26878)","organic hydroxy compound (CHEBI:33822)","carboxylic ester (CHEBI:33308)","amino alcohol (CHEBI:22478)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","ureas (CHEBI:47857)","polyol (CHEBI:26191)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","alkylamine (CHEBI:13759)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","hydroxybenzoic acid (CHEBI:24676)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","aralkylamine (CHEBI:18000)","oxygen molecular entity (CHEBI:25806)","ketone (CHEBI:17087)","methoxybenzene (CHEBI:51683)","alcohol (CHEBI:30879)","secondary alcohol (CHEBI:35681)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","primary amine (CHEBI:32877)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C10 isoprenoids (monoterpenes) (PR0102)","Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids (PR010207)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Amino cyclitols"],"pathway_results":["Carbohydrates"],"superclass_results":["Polyols"]}}