{"id":11112,"npaid":"NPA011112","original_name":"BE-18591","mol_formula":"C22H35N3O","mol_weight":"357.5420","exact_mass":"357.2780","inchikey":"YGDMZCDTTXTBHS-UHFFFAOYSA-N","smiles":"CCCCCCCCCCCCN=CC1=C(C=C(N1)C2=CC=CN2)OC","cluster_id":1902,"node_id":130,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H35N3O/c1-3-4-5-6-7-8-9-10-11-12-15-23-18-21-22(26-2)17-20(25-21)19-14-13-16-24-19/h13-14,16-18,24-25H,3-12,15H2,1-2H3","m_plus_h":"358.2853","m_plus_na":"380.2672","origin_reference":{"doi":"10.7164/antibiotics.46.1799","pmid":8294236,"authors":"Kojiri; Nakajima; Suzuki; Okura; Suda","title":"A new antitumor substance, BE-18591, produced by a streptomycete. I. Fermentation, isolation, physico-chemical and biological properties","journal":"Journal of Antibiotics","year":1993,"volume":"46","issue":"12","pages":"1799-1803"},"origin_organism":{"id":4221,"type":"Bacterium","genus":"Streptomyces","species":"sp. strain BA18591","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.46.1799","structure_smiles":"CCCCCCCCCCCCN=CC1=C(C=C(N1)C2=CC=CN2)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002381"},{"external_db_name":"npmrd","external_db_code":"NP0022852"}],"classyfire":{"class":{"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."},"smiles":"CCCCCCCCCCCCN=CC1=C(OC)C=C(N1)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=YGDMZCDTTXTBHS-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000254","name":"Ethers","chemont_id":"CHEMONTID:0000254","description":"Compounds bearing an ether group with the formula Compounds ROR (R not H)."},"ancestors":["Aldimines","Alkyl aryl ethers","Azacyclic compounds","Chemical entities","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Imines","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","Shiff bases","Substituted pyrroles"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.","substituents":["Alkyl aryl ether","Substituted pyrrole","Heteroaromatic compound","Pyrrole","Shiff base","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Aldimine","Organic nitrogen compound","Organopnictogen compound","Hydrocarbon derivative","Organonitrogen compound","Imine","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},"intermediate_nodes":[],"alternative_parents":[{"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/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/C0002394","name":"Shiff bases","chemont_id":"CHEMONTID:0002394","description":"Aldimines where the nitrogen atom of the aldimine group is linked to an alkyl or aryl group."},{"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/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":["pyrroles (CHEBI:26455)","organic aromatic compound (CHEBI:33659)","Schiff base (CHEBI:50229)","dipolar compound (CHEBI:51151)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","aromatic ether (CHEBI:35618)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","imine (CHEBI:24783)","aldimine (CHEBI:33271)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}