{"id":5377,"npaid":"NPA005377","original_name":"Frankiamide","mol_formula":"C27H32N2O6","mol_weight":"480.5610","exact_mass":"480.2260","inchikey":"VOVIXJKPXLCBEJ-UHFFFAOYSA-N","smiles":"CC1CCCCC(C(OC23C4=C(C=CC=C4O)C(=O)N2C(=O)CC1O3)C(C)C(=O)C5=CC=CN5)C","cluster_id":2652,"node_id":2060,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H32N2O6/c1-15-8-4-5-9-16(2)25(17(3)24(32)19-11-7-13-28-19)35-27-23-18(10-6-12-20(23)30)26(33)29(27)22(31)14-21(15)34-27/h6-7,10-13,15-17,21,25,28,30H,4-5,8-9,14H2,1-3H3","m_plus_h":"481.2333","m_plus_na":"503.2152","origin_reference":{"doi":"10.1021/jo001789z","pmid":11375039,"authors":"Klika, Karel D.; Haansuu, J. Pasi; Ovcharenko, Vladimir V.; Haahtela, Kielo K.; Vuorela, Pia M.; Pihlaja, Kalevi","title":"Frankiamide, a Highly Unusual Macrocycle Containing the Imide and Orthoamide Functionalities from the Symbiotic Actinomycete Frankia","journal":"Journal of Organic Chemistry","year":2001,"volume":"66","issue":"11","pages":"4065-4068"},"origin_organism":{"id":441,"type":"Bacterium","genus":"Frankia","species":"sp.","taxon":{"id":322,"name":"Frankia","rank":"genus","taxon_db":"lpsn","external_id":"515654","ncbi_id":1854,"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":320,"name":"Frankiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85013},{"id":321,"name":"Frankiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":74712}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/jo001789z","structure_smiles":"CC1CCCCC(C(OC23C4=C(C=CC=C4O)C(=O)N2C(=O)CC1O3)C(C)C(=O)C5=CC=CN5)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003692"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001819","name":"Isoindoles and derivatives","chemont_id":"CHEMONTID:0001819","description":"Polycyclic compounds containing an isoindole moiety, which is structurally characterized by a cyclohexadiene fused to a pyrrole ring."},"smiles":"CC(C1OC23OC(CC(=O)N2C(=O)C2=C3C(O)=CC=C2)C(C)CCCCC1C)C(=O)C1=CC=CN1","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=VOVIXJKPXLCBEJ-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002496","name":"Isoindolines","chemont_id":"CHEMONTID:0002496","description":"Heterocyclic compounds containing a 2,3-dihydro-1H-iso-indole moiety."},"ancestors":["1,3-oxazinanes","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Aryl alkyl ketones","Aryl ketones","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboxylic acid amide acetals","Carboxylic acid derivatives","Carboxylic acid imides","Carboxylic acids and derivatives","Chemical entities","Dicarboximides","Heteroaromatic compounds","Hydrocarbon derivatives","Isoindoles and derivatives","Isoindolines","Isoindolones","Ketones","N-substituted carboxylic acid imides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Orthocarboxylic acid derivatives","Oxacyclic compounds","Oxazinanes","Phenols","Pyrroles","Substituted pyrroles"],"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 isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.","substituents":["Isoindolone","Aryl ketone","Aryl alkyl ketone","Phenol","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Amide acetal","Carboxylic acid imide, n-substituted","Oxazinane","1,3-oxazinane","Substituted pyrrole","Benzenoid","Heteroaromatic compound","Carboxylic acid imide","Dicarboximide","Pyrrole","Orthocarboxylic acid derivative","Ketone","Oxacycle","Carboxylic acid derivative","Azacycle","Organooxygen compound","Organonitrogen compound","Organic nitrogen compound","Hydrocarbon derivative","Organic oxide","Carbonyl group","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001820","name":"Isoindolones","chemont_id":"CHEMONTID:0001820","description":"Aromatic polycyclic compounds that an isoindole bearing a ketone."},"intermediate_nodes":[],"alternative_parents":[{"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/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/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/C0001658","name":"N-substituted carboxylic acid imides","chemont_id":"CHEMONTID:0001658","description":"Compounds comprising an N-substituted carboxylic acid imide group, with the general structure R1N(C(R2)=O)C(R3)=O (R2,R3=H, alkyl, aryl; R1=Anything but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001667","name":"Carboxylic acid amide acetals","chemont_id":"CHEMONTID:0001667","description":"Carboxylic acid derivatives two hydroxyl groups attached to a carbon atom, which in turn is linked to a nitrogen atom(substituted or not)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002790","name":"1,3-oxazinanes","chemont_id":"CHEMONTID:0002790","description":"Compounds contain an oxazinane ring with the nitrogen atom and the oxygen atom at positions 1  and 3, respectively."},{"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/C0003033","name":"Dicarboximides","chemont_id":"CHEMONTID:0003033","description":"Carboxylic acid amides in which the two acyl groups linked to the central nitrogen atoms are carboacyl groups."},{"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/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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","pyrroles (CHEBI:26455)","dicarboximide (CHEBI:35356)","organic amino compound (CHEBI:50047)","organic hydroxy compound (CHEBI:33822)","oxazinane (CHEBI:46952)","organic aromatic compound (CHEBI:33659)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","isoindoles (CHEBI:24897)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}