{"id":8987,"npaid":"NPA008987","original_name":"Anthramycin","mol_formula":"C16H17N3O4","mol_weight":"315.3290","exact_mass":"315.1219","inchikey":"VGQOVCHZGQWAOI-HWKANZROSA-N","smiles":"CC1=C(C2=C(C=C1)C(=O)N3C=C(CC3C(N2)O)/C=C/C(=O)N)O","cluster_id":3777,"node_id":2835,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H17N3O4/c1-8-2-4-10-13(14(8)21)18-15(22)11-6-9(3-5-12(17)20)7-19(11)16(10)23/h2-5,7,11,15,18,21-22H,6H2,1H3,(H2,17,20)/b5-3+","m_plus_h":"316.1292","m_plus_na":"338.1111","origin_reference":{"doi":"10.1021/ja00952a051","pmid":5845428,"authors":"Leimgruber, W; Batcho, AD; Schenker, F","title":"The structure of anthramycin","journal":"Journal of the American Chemical Society","year":1965,"volume":"87","issue":"24","pages":"5793-5795"},"origin_organism":{"id":39,"type":"Fungus","genus":"Unknown-fungus","species":"sp.","taxon":{"id":1724,"name":"Unknown-fungus","rank":"genus","taxon_db":"mycobank","external_id":null,"ncbi_id":null,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751}]}},"syntheses":["10.1021/ja01022a078"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja00952a051","structure_smiles":"CC1=C(C2=C(C=C1)C(=O)N3C=C(CC3C(N2)O)/C=C/C(=O)N)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000303"},{"external_db_name":"npmrd","external_db_code":"NP0021759"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000295","name":"Benzodiazepines","chemont_id":"CHEMONTID:0000295","description":"Organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms)."},"smiles":"CC1=C(O)C2=C(C=C1)C(=O)N1C=C(CC1C(O)N2)\\C=C\\C(N)=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=VGQOVCHZGQWAOI-HWKANZROSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004097","name":"1,4-benzodiazepines","chemont_id":"CHEMONTID:0004097","description":"Organic compounds containing a benzene ring fused to a 1,4-azepine."},"ancestors":["1,4-benzodiazepines","1-hydroxy-4-unsubstituted benzenoids","Alkanolamines","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzenoids","Benzodiazepines","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Lactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenols","Primary carboxylic acid amides","Pyrrolines","Secondary alkylarylamines","Secondary amines","Tertiary carboxylic acid amides","Vinylogous amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.","substituents":["1,4-benzodiazepine","1-hydroxy-4-unsubstituted benzenoid","Secondary aliphatic/aromatic amine","Benzenoid","Pyrroline","Vinylogous amide","Tertiary carboxylic acid amide","Amino acid or derivatives","Carboxamide group","Lactam","Primary carboxylic acid amide","Alkanolamine","Carboxylic acid derivative","Azacycle","Secondary amine","Organooxygen compound","Organonitrogen compound","Organopnictogen compound","Amine","Organic oxygen compound","Carbonyl group","Organic oxide","Hydrocarbon derivative","Organic nitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004097","name":"1,4-benzodiazepines","chemont_id":"CHEMONTID:0004097","description":"Organic compounds containing a benzene ring fused to a 1,4-azepine."},"intermediate_nodes":[],"alternative_parents":[{"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/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/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/C0000091","name":"Pyrrolines","chemont_id":"CHEMONTID:0000091","description":"Compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001662","name":"Primary carboxylic acid amides","chemont_id":"CHEMONTID:0001662","description":"Compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2."},{"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/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/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/C0002460","name":"Alkanolamines","chemont_id":"CHEMONTID:0002460","description":"Organic compounds that carry a hydroxy and an amino functional groups on an alkane backbone."},{"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/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":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["secondary amine (CHEBI:32863)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enamine (CHEBI:47989)","carboxamide (CHEBI:37622)","pyrroline (CHEBI:23763)","lactam (CHEBI:24995)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","organonitrogen heterocyclic compound (CHEBI:38101)","amino alcohol (CHEBI:22478)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","benzodiazepine (CHEBI:22720)","chemical entity (CHEBI:24431)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","benzenoid aromatic compound (CHEBI:33836)","amide (CHEBI:32988)","organic heterocyclic compound (CHEBI:24532)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Benzodiazepine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Anthranilic acid alkaloids"]}}