{"id":11141,"npaid":"NPA011141","original_name":"Aphanorphine","mol_formula":"C13H17NO","mol_weight":"203.2850","exact_mass":"203.1310","inchikey":"FVVVZSVINPVAIU-GXFFZTMASA-N","smiles":"C[C@]12C[C@H](CC3=C1C=C(C=C3)O)N(C2)C","cluster_id":4352,"node_id":3203,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H17NO/c1-13-7-10(14(2)8-13)5-9-3-4-11(15)6-12(9)13/h3-4,6,10,15H,5,7-8H2,1-2H3/t10-,13+/m0/s1","m_plus_h":"204.1383","m_plus_na":"226.1202","origin_reference":{"doi":"10.1016/s0040-4039(00)80500-6","pmid":null,"authors":"Gulavita, Nanda; Hori, Akira; Shimizu, Yuzuru; Parkanyi, Laszlo; Clardy, Jon","title":"APHANORPHINE, A NOVEL TRICYCLIC ALKALOID FROM THE BLUE-GREEN ALGA APHANIZOMENON FLOS-AQUAE","journal":"Tetrahedron Letters","year":1988,"volume":"29","issue":"35","pages":"4381-4384"},"origin_organism":{"id":3210,"type":"Bacterium","genus":"Aphanizomenon","species":"flos-aquae","taxon":{"id":422,"name":"Aphanizomenon","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1175,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":420,"name":"Aphanizomenonaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892259}]}},"syntheses":["10.1021/ol016795b","10.1002/chem.201502700"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0040-4039(00)80500-6","structure_smiles":"C[C@]12C[C@H](CC3=C1C=C(C=C3)O)N(C2)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0143963"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000293","name":"Benzazepines","chemont_id":"CHEMONTID:0000293","description":"Organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom)."},"smiles":"CN1C[C@@]2(C)C[C@@H]1CC1=C2C=C(O)C=C1","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=FVVVZSVINPVAIU-GXFFZTMASA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Amines","Aralkylamines","Azacyclic compounds","Azepines","Benzazepines","Benzenoids","Chemical entities","Hydrocarbon derivatives","N-alkylpyrrolidines","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenols","Pyrrolidines","Tertiary amines","Tetralins","Trialkylamines"],"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 benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).","substituents":["Benzazepine","Tetralin","Azepine","Phenol","1-hydroxy-2-unsubstituted benzenoid","Aralkylamine","Benzenoid","N-alkylpyrrolidine","Pyrrolidine","Tertiary aliphatic amine","Tertiary amine","Azacycle","Amine","Organooxygen compound","Organonitrogen compound","Organic nitrogen compound","Hydrocarbon derivative","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000293","name":"Benzazepines","chemont_id":"CHEMONTID:0000293","description":"Organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom)."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000048","name":"Tetralins","chemont_id":"CHEMONTID:0000048","description":"Polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000069","name":"Azepines","chemont_id":"CHEMONTID:0000069","description":"Organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003899","name":"Aralkylamines","chemont_id":"CHEMONTID:0003899","description":"Alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group."},{"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/C0003449","name":"N-alkylpyrrolidines","chemont_id":"CHEMONTID:0003449","description":"Compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002239","name":"Trialkylamines","chemont_id":"CHEMONTID:0002239","description":"Organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen."},{"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/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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tetralins (CHEBI:36786)","azepine (CHEBI:48105)","aralkylamine (CHEBI:18000)","phenols (CHEBI:33853)","N-alkylpyrrolidine (CHEBI:46775)","tertiary amino compound (CHEBI:50996)","organonitrogen heterocyclic compound (CHEBI:38101)","organooxygen compound (CHEBI:36963)","organic molecule (CHEBI:72695)","benzazepine (CHEBI:35676)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","pyrrolidines (CHEBI:38260)","tertiary amine (CHEBI:32876)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Isoquinoline alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tyrosine alkaloids"]}}