{"id":11755,"npaid":"NPA011755","original_name":"Communesin C","mol_formula":"C32H34N4O3","mol_weight":"522.6490","exact_mass":"522.2631","inchikey":"BKJFWWFPUSKVTE-NSUYYRTMSA-N","smiles":"C/C=C/C=C/C(=O)N1CC[C@]23[C@H]1N4CC[C@]25[C@H](NC6=CC=CC=C36)N(C7=CC=CC(=C57)[C@H]4[C@@H]8C(O8)(C)C)C=O","cluster_id":71,"node_id":66,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H34N4O3/c1-4-5-6-14-24(38)34-17-15-31-21-11-7-8-12-22(21)33-28-32(31)16-18-35(29(31)34)26(27-30(2,3)39-27)20-10-9-13-23(25(20)32)36(28)19-37/h4-14,19,26-29,33H,15-18H2,1-3H3/b5-4+,14-6+/t26-,27+,28+,29+,31-,32-/m0/s1","m_plus_h":"523.2704","m_plus_na":"545.2523","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":448,"type":"Fungus","genus":"Penicillium","species":"expansum","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":"C/C=C/C=C/C(=O)N1CC[C@]23[C@H]1N4CC[C@]25[C@H](NC6=CC=CC=C36)N(C7=CC=CC(=C57)[C@H]4[C@@H]8C(O8)(C)C)C=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001205"},{"external_db_name":"npmrd","external_db_code":"NP0005230"}],"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":"C\\C=C\\C=C\\C(=O)N1CC[C@]23[C@H]1N1CC[C@]22[C@H](NC4=CC=CC=C34)N(C=O)C3=CC=CC([C@H]1[C@H]1OC1(C)C)=C23","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=BKJFWWFPUSKVTE-NSUYYRTMSA-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":["Alpha carbolines","Amines","Azacyclic compounds","Azepines","Benzazepines","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Diazanaphthalenes","Epoxides","Ethers","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","Oxacyclic compounds","Piperidines","Pyridoindoles","Pyrrolidines","Quinolines and derivatives","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","Benzazepine","Tetrahydroquinoline","Naphthyridine","N-acylpyrrolidine","Azepine","Piperidine","Benzenoid","Pyrrolidine","Tertiary carboxylic acid amide","Carboxamide group","Carboxylic acid derivative","Dialkyl ether","Oxirane","Ether","Oxacycle","Azacycle","Organic nitrogen compound","Amine","Organooxygen compound","Organic oxygen compound","Hydrocarbon derivative","Organic oxide","Carbonyl group","Organonitrogen compound","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/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/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/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002449","name":"Amines","chemont_id":"CHEMONTID:0002449","description":"Compounds formally derived from ammonia by replacing one, two or three hydrogen atoms by hydrocarbyl groups, and having the general structures RNH2 (primary amines), R2NH (secondary amines), R3N (tertiary amines)."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzazepine (CHEBI:35676)","naphthyridine derivative (CHEBI:73539)","quinolines (CHEBI:26513)","N-acylpyrrolidine (CHEBI:46766)","azepine (CHEBI:48105)","piperidines (CHEBI:26151)","benzenoid aromatic compound (CHEBI:33836)","carboxamide (CHEBI:37622)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","amine (CHEBI:32952)","pyridoindole (CHEBI:48888)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","azaarene (CHEBI:50893)","pyrrolidines (CHEBI:38260)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","indoles (CHEBI:24828)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Aspidosperma type"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}