{"id":22085,"npaid":"NPA022085","original_name":"Versiquinazoline C","mol_formula":"C24H19N5O4","mol_weight":"441.4470","exact_mass":"441.1437","inchikey":"HMOZULVKWBXSPA-MGUJFXTKSA-N","smiles":"C1CC12C(=O)N3[C@@H](N2)[C@]4(C[C@H]5C(=O)N[C@@H](O4)C6=NC7=CC=CC=C7C(=O)N56)C8=CC=CC=C83","cluster_id":394,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H19N5O4/c30-18-16-11-24(13-6-2-4-8-15(13)29-21(24)27-23(9-10-23)22(29)32)33-19(26-18)17-25-14-7-3-1-5-12(14)20(31)28(16)17/h1-8,16,19,21,27H,9-11H2,(H,26,30)/t16-,19-,21+,24-/m0/s1","m_plus_h":"442.1510","m_plus_na":"464.1329","origin_reference":{"doi":"10.1021/acs.jnatprod.6b00801","pmid":27933898,"authors":"Cheng, Zhongbin; Lou, Lanlan; Liu, Dong; Li, Xiaodan; Proksch, Peter; Yin, Sheng; Lin, Wenhan","title":"Versiquinazolines A-K, Fumiquinazoline-Type Alkaloids from the Gorgonian-Derived Fungus Aspergillus versicolor LZD-14-1","journal":"Journal of Natural Products","year":2016,"volume":"79","issue":"11","pages":"2941-2952"},"origin_organism":{"id":7068,"type":"Fungus","genus":"Aspergillus","species":"versicolor LZD-14-1","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":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.6b00801","structure_smiles":"C1CC12C(=O)N3[C@@H](N2)[C@]4(C[C@H]5C(=O)N[C@@H](O4)C6=NC7=CC=CC=C7C(=O)N56)C8=CC=CC=C83","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0015924"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004788","name":"Diazanaphthalenes","chemont_id":"CHEMONTID:0004788","description":"Aromatic heterocyclic chemical compounds containing a naphthalene derivative, where two carbon atoms are replaced by nitrogen atoms. They are subdivided in benzodiazines and naphthyridines."},"smiles":"[H][C@@]12NC3(CC3)C(=O)N1C1=CC=CC=C1[C@@]21C[C@]2([H])N3C(=O)C4=CC=CC=C4N=C3[C@]([H])(O1)N=C2O","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=HMOZULVKWBXSPA-MGUJFXTKSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004789","name":"Benzodiazines","chemont_id":"CHEMONTID:0004789","description":"Aromatic heterocyclic compounds containing a benzene ring fused to a diazine ring. The diazine ring is an analogue of benzene, where two carbon atoms are replaced by nitrogen atoms."},"ancestors":["1,3-oxazepines","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azolidines","Benzenoids","Benzodiazines","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Dialkylamines","Diazanaphthalenes","Diazines","Heteroaromatic compounds","Hydrocarbon derivatives","Imidazolidines","Imidazolidinones","Indoles and derivatives","Lactams","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","Oxacyclic compounds","Oxazepines","Propargyl-type 1,3-dipolar organic compounds","Pyrimidines and pyrimidine derivatives","Pyrimidones","Quinazolines","Secondary 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 quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.","substituents":["Quinazoline","Alpha-amino acid or derivatives","Indole or derivatives","Pyrimidone","Meta-oxazepine","Benzenoid","Pyrimidine","Imidazolidinone","Heteroaromatic compound","Cyclic carboximidic acid","Tertiary carboxylic acid amide","Imidazolidine","Lactam","Carboxamide group","Amino acid or derivatives","Oxacycle","Azacycle","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Secondary amine","Secondary aliphatic amine","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Amine","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000485","name":"Quinazolines","chemont_id":"CHEMONTID:0000485","description":"Compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine 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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000291","name":"Pyrimidones","chemont_id":"CHEMONTID:0000291","description":"Compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001340","name":"1,3-oxazepines","chemont_id":"CHEMONTID:0001340","description":"Organic compounds containing an aromatic seven-membered wring containing a nitrogen and an oxygen atom, a positions 1 and 3, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001149","name":"Imidazolidinones","chemont_id":"CHEMONTID:0001149","description":"Organic compounds containing an imidazolidinone moiety, which is an imidazolidine ring bearing a ketone."},{"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/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003881","name":"Cyclic carboximidic acids","chemont_id":"CHEMONTID:0003881","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle."},{"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/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/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/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."},{"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":["organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","indoles (CHEBI:24828)","pyrimidone (CHEBI:38337)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","imidazolidinone (CHEBI:55370)","benzenoid aromatic compound (CHEBI:33836)","carboxamide (CHEBI:37622)","organic aromatic compound (CHEBI:33659)","carboximidic acid (CHEBI:48378)","lactam (CHEBI:24995)","dipolar compound (CHEBI:51151)","secondary amino compound (CHEBI:50995)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","quinazolines (CHEBI:38530)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","diazines (CHEBI:38313)","pyrimidines (CHEBI:39447)","imidazolidines (CHEBI:38261)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)","oxygen molecular entity (CHEBI:25806)","azaarene (CHEBI:50893)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Quinazoline alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Anthranilic acid alkaloids"]}}