{"id":19312,"npaid":"NPA019312","original_name":"Pyridindolol","mol_formula":"C14H14N2O3","mol_weight":"258.2770","exact_mass":"258.1004","inchikey":"VAKXHGQDPLEUTH-UHFFFAOYSA-N","smiles":"C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)C(CO)O)CO","cluster_id":1697,"node_id":1386,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H14N2O3/c17-6-8-5-10-9-3-1-2-4-11(9)16-13(10)14(15-8)12(19)7-18/h1-5,12,16-19H,6-7H2","m_plus_h":"259.1077","m_plus_na":"281.0896","origin_reference":{"doi":"10.7164/antibiotics.28.555","pmid":1150547,"authors":"Aoyagi, Takaaki; KUMAGAI, MICHIHIKO; HAZATO, TADAHIKO; HAMADA, MASA; TAKEUCHI, TOMIO; UMEZAWA, HAMAO","title":"Pyridindolol, a new β-galactosidase inhibitor produced by actinomycetes","journal":"Journal of Antibiotics","year":1975,"volume":"28","issue":"7","pages":"555-557"},"origin_organism":{"id":5519,"type":"Bacterium","genus":"Streptomyces","species":"alboverticillatus","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.28.555","structure_smiles":"C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)C(CO)O)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003809"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001140","name":"Harmala alkaloids","chemont_id":"CHEMONTID:0001140","description":"Compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole."},"smiles":"OCC(O)C1=C2NC3=CC=CC=C3C2=CC(CO)=N1","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=VAKXHGQDPLEUTH-UHFFFAOYSA-N","subclass":null,"ancestors":["Alcohols and polyols","Alkaloids and derivatives","Aromatic alcohols","Azacyclic compounds","Benzenoids","Beta carbolines","Chemical entities","Harmala alkaloids","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Primary alcohols","Pyridines and derivatives","Pyridoindoles","Pyrroles","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000279","name":"Alkaloids and derivatives","chemont_id":"CHEMONTID:0000279","description":"Naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus."},"description":"This compound belongs to the class of organic compounds known as harmala alkaloids. These are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.","substituents":["Harman","Beta-carboline","Pyridoindole","Indole","Indole or derivatives","Benzenoid","Pyridine","Pyrrole","Heteroaromatic compound","Secondary alcohol","Organoheterocyclic compound","Azacycle","Aromatic alcohol","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Organonitrogen compound","Alcohol","Organic oxygen compound","Organic nitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001140","name":"Harmala alkaloids","chemont_id":"CHEMONTID:0001140","description":"Compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001914","name":"Beta carbolines","chemont_id":"CHEMONTID:0001914","description":"Compounds containing a 9H-pyrido[3,4-b]indole moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002497","name":"Indoles","chemont_id":"CHEMONTID:0002497","description":"Compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000089","name":"Pyridines and derivatives","chemont_id":"CHEMONTID:0000089","description":"Compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"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."},{"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/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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/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/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["beta-carbolines (CHEBI:60834)","indoles (CHEBI:24828)","pyridines (CHEBI:26421)","benzenoid aromatic compound (CHEBI:33836)","pyrroles (CHEBI:26455)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","organonitrogen heterocyclic compound (CHEBI:38101)","primary alcohol (CHEBI:15734)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","aromatic alcohol (CHEBI:33854)","harmala alkaloid (CHEBI:61379)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyridoindole (CHEBI:48888)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","alkaloid (CHEBI:22315)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Carboline alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}