{"id":5150,"npaid":"NPA005150","original_name":"Agrocybenine","mol_formula":"C12H18N2O","mol_weight":"206.2890","exact_mass":"206.1419","inchikey":"OTBGQBSPIWKINO-UHFFFAOYSA-N","smiles":"CC1=C2C(=NC(C1=O)(C)C)CC(N2)(C)C","cluster_id":2572,"node_id":2008,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H18N2O/c1-7-9-8(6-11(2,3)14-9)13-12(4,5)10(7)15/h14H,6H2,1-5H3","m_plus_h":"207.1492","m_plus_na":"229.1311","origin_reference":{"doi":"10.1016/0040-4039(96)00900-8","pmid":null,"authors":"Koshino, Hiroyuki; Lee, In-Kyoung; Kim, Jong-Pyung; Kim, Won-Gon; Uzawa, Jun; Yoo, Ick-Dong","title":"Agrocybenine, novel class alkaloid from the Korean mushroom Agrocybe cylindracea","journal":"Tetrahedron Letters","year":1996,"volume":"37","issue":"26","pages":"4549-4550"},"origin_organism":{"id":2739,"type":"Fungus","genus":"Agrocybe","species":"cylindracea","taxon":{"id":1381,"name":"Agrocybe","rank":"genus","taxon_db":"mycobank","external_id":"17034","ncbi_id":5399,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1380,"name":"Strophariaceae","rank":"family","taxon_db":"mycobank","external_id":"81444","ncbi_id":40562}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/0040-4039(96)00900-8","structure_smiles":"CC1=C2C(=NC(C1=O)(C)C)CC(N2)(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0049855"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000213","name":"Pyrrolopyridines","chemont_id":"CHEMONTID:0000213","description":"Compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center."},"smiles":"CC1=C2NC(C)(C)CC2=NC(C)(C)C1=O","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=OTBGQBSPIWKINO-UHFFFAOYSA-N","subclass":null,"ancestors":["Amines","Azacyclic compounds","Carbonyl compounds","Chemical entities","Cyclic ketones","Dialkylamines","Enamines","Hydrocarbon derivatives","Imines","Ketimines","Ketones","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Propargyl-type 1,3-dipolar organic compounds","Pyridines and derivatives","Pyrrolidines","Pyrrolopyridines","Secondary amines","Vinylogous amides"],"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 pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.","substituents":["Pyrrolopyridine","Pyridine","Pyrrolidine","Vinylogous amide","Ketimine","Ketone","Cyclic ketone","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Azacycle","Secondary amine","Secondary aliphatic amine","Enamine","Hydrocarbon derivative","Organic nitrogen compound","Organooxygen compound","Organonitrogen compound","Amine","Imine","Organic oxygen compound","Organopnictogen compound","Organic oxide","Carbonyl group","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000213","name":"Pyrrolopyridines","chemont_id":"CHEMONTID:0000213","description":"Compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center."},"intermediate_nodes":[],"alternative_parents":[{"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/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000218","name":"Pyrrolidines","chemont_id":"CHEMONTID:0000218","description":"Compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"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/C0000470","name":"Enamines","chemont_id":"CHEMONTID:0000470","description":"Compounds containing the enamine functional group with the general structure R1N(R2)CR=C(R3)R4."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002228","name":"Dialkylamines","chemont_id":"CHEMONTID:0002228","description":"Organic compounds containing a dialkylamine group, characterized by two 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/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/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":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["pyridines (CHEBI:26421)","enone (CHEBI:51689)","enamine (CHEBI:47989)","pyrrolidines (CHEBI:38260)","ketimine (CHEBI:33272)","cyclic ketone (CHEBI:3992)","dipolar compound (CHEBI:51151)","secondary amino compound (CHEBI:50995)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","pyrrolopyridine (CHEBI:46771)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organooxygen compound (CHEBI:36963)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","imine (CHEBI:24783)","oxygen molecular entity (CHEBI:25806)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":[]}}