{"id":9630,"npaid":"NPA009630","original_name":"Ditryptophenaline","mol_formula":"C42H40N6O4","mol_weight":"692.8200","exact_mass":"692.3111","inchikey":"IQIGYVQQRKFGLN-HSYVCWSSSA-N","smiles":"CN1[C@H](C(=O)N2[C@H](C1=O)C[C@@]3([C@H]2NC4=CC=CC=C43)[C@@]56C[C@H]7C(=O)N([C@H](C(=O)N7[C@@H]5NC8=CC=CC=C68)CC9=CC=CC=C9)C)CC1=CC=CC=C1","cluster_id":26,"node_id":25,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C42H40N6O4/c1-45-31(21-25-13-5-3-6-14-25)37(51)47-33(35(45)49)23-41(27-17-9-11-19-29(27)43-39(41)47)42-24-34-36(50)46(2)32(22-26-15-7-4-8-16-26)38(52)48(34)40(42)44-30-20-12-10-18-28(30)42/h3-20,31-34,39-40,43-44H,21-24H2,1-2H3/t31-,32-,33-,34-,39-,40-,41+,42+/m0/s1","m_plus_h":"693.3184","m_plus_na":"715.3003","origin_reference":{"doi":"10.1016/s0040-4039(01)83777-1","pmid":null,"authors":"Springer, James P; Bűchi, George; Kobbe, Brunhilde; Demain, Arnold L; Clardy, Jon","title":"The structure of ditryptophenaline-a new metabolite of Aspergillus flavus","journal":"Tetrahedron Letters","year":1977,"volume":"18","issue":"28","pages":"2403-2406"},"origin_organism":{"id":1340,"type":"Fungus","genus":"Aspergillus","species":"flavus","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":["10.1002/anie.200704960"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0040-4039(01)83777-1","structure_smiles":"CN1[C@H](C(=O)N2[C@H](C1=O)C[C@@]3([C@H]2NC4=CC=CC=C43)[C@@]56C[C@H]7C(=O)N([C@H](C(=O)N7[C@@H]5NC8=CC=CC=C68)CC9=CC=CC=C9)C)CC1=CC=CC=C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002157"},{"external_db_name":"npmrd","external_db_code":"NP0200579"}],"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](CC2=CC=CC=C2)C(=O)N2[C@@H](C[C@@]3([C@H]2NC2=CC=CC=C32)[C@@]23C[C@@H]4N([C@@H]2NC2=CC=CC=C32)C(=O)[C@H](CC2=CC=CC=C2)N(C)C4=O)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=IQIGYVQQRKFGLN-HSYVCWSSSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001733","name":"Pyrroloindoles","chemont_id":"CHEMONTID:0001733","description":"Compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic  compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"ancestors":["2,5-dioxopiperazines","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Diazinanes","Dioxopiperazines","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Indolines","Lactams","N-alkylpiperazines","N-methylpiperazines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Piperazines","Pyrroles","Pyrrolidines","Pyrroloindoles","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 pyrroloindoles. These are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic  compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.","substituents":["Pyrroloindole","Alpha-amino acid or derivatives","Indole","Dihydroindole","Dioxopiperazine","2,5-dioxopiperazine","N-methylpiperazine","N-alkylpiperazine","Monocyclic benzene moiety","1,4-diazinane","Piperazine","Benzenoid","Pyrrole","Pyrrolidine","Tertiary carboxylic acid amide","Lactam","Carboxamide group","Carboxylic acid derivative","Azacycle","Organooxygen compound","Organonitrogen compound","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Amine","Carbonyl group","Organic nitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001733","name":"Pyrroloindoles","chemont_id":"CHEMONTID:0001733","description":"Compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic  compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001146","name":"Indolines","chemont_id":"CHEMONTID:0001146","description":"Compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene  to form 2,3-dihydroindole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002497","name":"Indoles","chemont_id":"CHEMONTID:0002497","description":"Compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003684","name":"2,5-dioxopiperazines","chemont_id":"CHEMONTID:0003684","description":"Organic heterocyclic compounds that contain a piperazine with the oxo groups at the 2- and 5-positions. Piperazine is a six-membered heterocyclic compound consisting of two nitrogen atoms and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003358","name":"N-methylpiperazines","chemont_id":"CHEMONTID:0003358","description":"Organic compounds containing a piperazine ring where the nitrogen ring atom carries a methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"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/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/C0000090","name":"Pyrroles","chemont_id":"CHEMONTID:0000090","description":"Compounds containing a pyrrole ring, which is a five-member aromatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"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."},{"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":["organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","indoles (CHEBI:24828)","piperazinone (CHEBI:46846)","N-methylpiperazine (CHEBI:46920)","benzenes (CHEBI:22712)","carboxamide (CHEBI:37622)","pyrrolidines (CHEBI:38260)","pyrroles (CHEBI:26455)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","amine (CHEBI:32952)","pyrroloindole (CHEBI:48133)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organic heterocyclic compound (CHEBI:24532)","organic heteromonocyclic compound (CHEBI:25693)","piperazines (CHEBI:26144)","N-alkylpiperazine (CHEBI:46845)","benzenoid aromatic compound (CHEBI:33836)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}