{"id":9372,"npaid":"NPA009372","original_name":"Undecylprodigiosin","mol_formula":"C25H35N3O","mol_weight":"393.5750","exact_mass":"393.2780","inchikey":"HIYSWASSDOXZLC-UHFFFAOYSA-N","smiles":"CCCCCCCCCCCC1=CC=C(N1)C=C2C(=CC(=N2)C3=CC=CN3)OC","cluster_id":3887,"node_id":2132,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12,14-19,26-27H,3-11,13H2,1-2H3","m_plus_h":"394.2853","m_plus_na":"416.2672","origin_reference":{"doi":"10.7164/antibiotics.24.636","pmid":5132249,"authors":"Gerber NN","title":"PRODIGIOSIN-LIKE PIGMENTS FROM ACTINOMADURA (NOCARDIA) PELLETIERI","journal":"Journal of Antibiotics","year":1971,"volume":"24","issue":"9","pages":"636-640"},"origin_organism":{"id":6417,"type":"Bacterium","genus":"Actinomadura","species":"pelletieri","taxon":{"id":217,"name":"Actinomadura","rank":"genus","taxon_db":"lpsn","external_id":"517407","ncbi_id":1988,"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":205,"name":"Streptosporangiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85012},{"id":215,"name":"Thermomonosporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2012}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.24.636","structure_smiles":"CCCCCCCCCCCC1=CC=C(N1)C=C2C(=CC(=N2)C3=CC=CN3)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001063"},{"external_db_name":"mibig","external_db_code":"BGC0002090"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000072310%Undecylprodiginine%3"},{"external_db_name":"npmrd","external_db_code":"NP0021552"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000090","name":"Pyrroles","chemont_id":"CHEMONTID:0000090","description":"Compounds containing a pyrrole ring, which is a five-member aromatic heterocycle with one nitrogen atom and four carbon atoms."},"smiles":"CCCCCCCCCCCc1ccc(C=C2N=C(C=C2OC)c2ccc[nH]2)[nH]1","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=HIYSWASSDOXZLC-UHFFFAOYSA-N","subclass":{"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."},"ancestors":["Azacyclic compounds","Chemical entities","Dipyrrins","Heteroaromatic compounds","Hydrocarbon derivatives","Imines","Ketimines","Organic 1,3-dipolar compounds","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Propargyl-type 1,3-dipolar organic compounds","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 dipyrrins. These are compounds containing two pyrrole rings fused via a methine (-C=) group.","substituents":["Dipyrrin","Heteroaromatic compound","Ketimine","Azacycle","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Imine","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002028","name":"Dipyrrins","chemont_id":"CHEMONTID:0002028","description":"Compounds containing two pyrrole rings fused via a methine (-C=) group."},"intermediate_nodes":[],"alternative_parents":[{"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/C0001673","name":"Ketimines","chemont_id":"CHEMONTID:0001673","description":"Organic compounds bearing the ketimine functional group, with the general structure R2C=NR' ( R is not a hydrogen )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"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/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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen 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."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organic aromatic compound (CHEBI:33659)","ketimine (CHEBI:33272)","dipolar compound (CHEBI:51151)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic molecule (CHEBI:72695)","dipyrrins (CHEBI:36749)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","imine (CHEBI:24783)","oxygen molecular entity (CHEBI:25806)","pyrroles (CHEBI:26455)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}