{"id":18131,"npaid":"NPA018131","original_name":"Chelocardin","mol_formula":"C22H21NO7","mol_weight":"411.4100","exact_mass":"411.1318","inchikey":"LUYXWZOOMKBUMB-KGFDFFDMSA-N","smiles":"CC(=O)C1=C(O)[C@]2(O)C(=O)C3=C(C[C@@H]2[C@H](N)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O","cluster_id":5990,"node_id":4198,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12,16,25-26,28,30H,6,23H2,1-3H3/t12-,16+,22+/m1/s1","m_plus_h":"412.1391","m_plus_na":"434.1210","origin_reference":{"doi":"10.1021/ja00723a049","pmid":5459200,"authors":"Mitscher, L A; Juvarkar, J V; Rosenbrook, W; Andres, W W; Schenk, J; Egan, R S","title":"Structure of chelocardin, a novel tetracycline antibiotic","journal":"Journal of the American Chemical Society","year":1970,"volume":"92","issue":"20","pages":"6070-6071"},"origin_organism":{"id":5367,"type":"Bacterium","genus":"Nocardia","species":"sulphurea","taxon":{"id":316,"name":"Nocardia","rank":"genus","taxon_db":"lpsn","external_id":"516182","ncbi_id":1817,"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":306,"name":"Corynebacteriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85007},{"id":315,"name":"Nocardiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":85025}]}},"syntheses":[],"reassignments":[{"reference_doi":"10.1002/anie.202306437","structure_smiles":"CC(=O)C1=C(O)[C@]2(O)C(=O)C3=C(C[C@@H]2[C@H](N)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1021/ja00723a049","structure_smiles":"CC1=C(C2=C(C=C1)C(=C3C[C@H]4[C@H](C(=O)C(=C([C@]4(C(=O)C3=C2O)O)O)C(=O)C)N)C)O","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1002/anie.202306437","structure_smiles":"CC(=O)C1=C(O)[C@]2(O)C(=O)C3=C(C[C@@H]2[C@H](N)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000208"},{"external_db_name":"npmrd","external_db_code":"NP0021636"}],"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":"CC(=O)C1=C(O)[C@]2(O)[C@@H](Cc3c(C)c4ccc(C)c(O)c4c(O)c3C2=O)[C@@H](N)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=LUYXWZOOMKBUMB-ONJZCGHCSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002441","name":"Naphthols and derivatives","chemont_id":"CHEMONTID:0002441","description":"Naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position."},"ancestors":["1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Amines","Aralkylamines","Aryl alkyl ketones","Aryl ketones","Benzenoids","Carbonyl compounds","Chemical entities","Cyclic ketones","Cyclohexenones","Enols","Gamma-amino ketones","Hydrocarbon derivatives","Ketones","Monoalkylamines","Naphthalenes","Naphthols and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenols","Polyols","Primary amines","Tertiary alcohols","Tetralins","Vinylogous acids"],"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 naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.","substituents":["1-naphthol","Tetralin","Aryl ketone","Aryl alkyl ketone","1-hydroxy-4-unsubstituted benzenoid","Cyclohexenone","Aralkylamine","Gamma-aminoketone","Tertiary alcohol","Vinylogous acid","Cyclic ketone","Ketone","Enol","Polyol","Amine","Primary amine","Alcohol","Organooxygen compound","Organonitrogen compound","Organic oxygen compound","Primary aliphatic amine","Organopnictogen compound","Organic nitrogen compound","Organic oxide","Carbonyl group","Hydrocarbon derivative","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002441","name":"Naphthols and derivatives","chemont_id":"CHEMONTID:0002441","description":"Naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000048","name":"Tetralins","chemont_id":"CHEMONTID:0000048","description":"Polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003899","name":"Aralkylamines","chemont_id":"CHEMONTID:0003899","description":"Alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group."},{"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/C0001118","name":"Gamma-amino ketones","chemont_id":"CHEMONTID:0001118","description":"Organic compounds containing a carboxylic acid, and an amine group attached to the C4 carbon atom."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/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."}],"molecular_framework":"Aromatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tetralins (CHEBI:36786)","aromatic ketone (CHEBI:76224)","cyclohexenones (CHEBI:48953)","aralkylamine (CHEBI:18000)","phenols (CHEBI:33853)","organic amino compound (CHEBI:50047)","ketone (CHEBI:17087)","enone (CHEBI:51689)","enol (CHEBI:33823)","tertiary alcohol (CHEBI:26878)","polyol (CHEBI:26191)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","naphthols (CHEBI:25392)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","cyclic ketone (CHEBI:3992)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","primary amine (CHEBI:32877)","naphthalenes (CHEBI:25477)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Tetracyclines"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}