{"id":82,"npaid":"NPA000082","original_name":"Communesin E","mol_formula":"C28H32N4O","mol_weight":"440.5910","exact_mass":"440.2576","inchikey":"AJKLOOXVDIANRY-GRPMBEMWSA-N","smiles":"CC(=C[C@H]1C2=C3C(=CC=C2)N([C@H]4[C@@]35CCN1[C@H]6[C@@]5(CCN6C(=O)C)C7=CC=CC=C7N4)C)C","cluster_id":71,"node_id":66,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H32N4O/c1-17(2)16-23-19-8-7-11-22-24(19)28-13-15-32(23)26-27(28,12-14-31(26)18(3)33)20-9-5-6-10-21(20)29-25(28)30(22)4/h5-11,16,23,25-26,29H,12-15H2,1-4H3/t23-,25-,26-,27+,28+/m0/s1","m_plus_h":"441.2649","m_plus_na":"463.2468","origin_reference":{"doi":"10.1271/bbb.68.753","pmid":15056914,"authors":"Hayashi, Hideo; Matsumoto, Hirotaka; Akiyama, Kohki","title":"New Insecticidal Compounds, Communesins C, D and E, from Penicillium expansum Link MK-57","journal":"Bioscience Biotechnology and Biochemistry","year":2004,"volume":"68","issue":"3","pages":"753-756"},"origin_organism":{"id":79,"type":"Fungus","genus":"Penicillium","species":"expansum Link MK-57","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1271/bbb.68.753","structure_smiles":"CC(=C[C@H]1C2=C3C(=CC=C2)N([C@H]4[C@@]35CCN1[C@H]6[C@@]5(CCN6C(=O)C)C7=CC=CC=C7N4)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001205"},{"external_db_name":"npmrd","external_db_code":"NP0005231"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000211","name":"Indoles and derivatives","chemont_id":"CHEMONTID:0000211","description":"Organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"smiles":"CN1[C@@H]2NC3=CC=CC=C3[C@]34CCN([C@H]3N3CC[C@@]24C2=C(C=CC=C12)[C@@H]3C=C(C)C)C(C)=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=AJKLOOXVDIANRY-GRPMBEMWSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001213","name":"Pyridoindoles","chemont_id":"CHEMONTID:0001213","description":"Compounds containing a pyridoindole, which consists of a pyridine fused to an indole. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Indole is a bicyclic  compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"ancestors":["Acetamides","Alpha carbolines","Amines","Aminoquinolines and derivatives","Azacyclic compounds","Azepines","Benzazepines","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Dialkylarylamines","Diazanaphthalenes","Hydrocarbon derivatives","Hydroquinolines","Indoles and derivatives","N-acylpyrrolidines","Naphthyridines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Piperidines","Pyridoindoles","Pyrrolidines","Quinolines and derivatives","Tertiary alkylarylamines","Tertiary amines","Tertiary carboxylic acid 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 alpha carbolines. These are organic compounds containing a pyrido[2,3-b]indole core (which is a pyridine fused to an indole).","substituents":["Alpha-carboline","Aminoquinoline","Benzazepine","Naphthyridine","Tetrahydroquinoline","Dialkylarylamine","N-acylpyrrolidine","Azepine","Benzenoid","Piperidine","Acetamide","Tertiary carboxylic acid amide","Pyrrolidine","Carboxamide group","Azacycle","Carboxylic acid derivative","Organic nitrogen compound","Organonitrogen compound","Organooxygen compound","Carbonyl group","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Amine","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001913","name":"Alpha carbolines","chemont_id":"CHEMONTID:0001913","description":"Organic compounds containing a pyrido[2,3-b]indole core (which is a pyridine fused to an indole)."},"intermediate_nodes":[],"alternative_parents":[{"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)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000053","name":"Aminoquinolines and derivatives","chemont_id":"CHEMONTID:0000053","description":"Organic compounds containing an amino group attached to a quinoline ring system."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001857","name":"Naphthyridines","chemont_id":"CHEMONTID:0001857","description":"Compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001715","name":"Hydroquinolines","chemont_id":"CHEMONTID:0001715","description":"Derivatives of  quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003023","name":"N-acylpyrrolidines","chemont_id":"CHEMONTID:0003023","description":"N-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003901","name":"Dialkylarylamines","chemont_id":"CHEMONTID:0003901","description":"Aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group."},{"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/C0000195","name":"Piperidines","chemont_id":"CHEMONTID:0000195","description":"Compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with 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/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl group."},{"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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzazepine (CHEBI:35676)","aminoquinoline (CHEBI:36709)","naphthyridine derivative (CHEBI:73539)","quinolines (CHEBI:26513)","N-acylpyrrolidine (CHEBI:46766)","dialkylarylamine (CHEBI:23665)","tertiary amino compound (CHEBI:50996)","azepine (CHEBI:48105)","piperidines (CHEBI:26151)","benzenoid aromatic compound (CHEBI:33836)","carboxamide (CHEBI:37622)","acetamides (CHEBI:22160)","organonitrogen heterocyclic compound (CHEBI:38101)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","pyridoindole (CHEBI:48888)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","azaarene (CHEBI:50893)","pyrrolidines (CHEBI:38260)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","tertiary amine (CHEBI:32876)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","indoles (CHEBI:24828)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pyrroloindole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}