{"id":22082,"npaid":"NPA022082","original_name":"Versiquinazoline K","mol_formula":"C20H23N3O4","mol_weight":"369.4210","exact_mass":"369.1689","inchikey":"YXPGFDAICHAMPT-OUWQEXSBSA-N","smiles":"C[C@H]1C(=O)N[C@]23N1C(=O)C(=C[C@]2(C4=CC=CC=C4N3O)C(C)(C)C=C)OC","cluster_id":6817,"node_id":4713,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H23N3O4/c1-6-18(3,4)19-11-15(27-5)17(25)22-12(2)16(24)21-20(19,22)23(26)14-10-8-7-9-13(14)19/h6-12,26H,1H2,2-5H3,(H,21,24)/t12-,19-,20-/m0/s1","m_plus_h":"370.1762","m_plus_na":"392.1581","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":"C[C@H]1C(=O)N[C@]23N1C(=O)C(=C[C@]2(C4=CC=CC=C4N3O)C(C)(C)C=C)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0015932"}],"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":"[H][C@@]1(C)N2C(=O)C(OC)=C[C@]3(C4=CC=CC=C4N(O)[C@@]23N=C1O)C(C)(C)C=C","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=YXPGFDAICHAMPT-OUWQEXSBSA-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":["1-hydroxylamino, 2-unsubstituted benzenoids","1-hydroxylamino, 4-unsubstituted benzenoids","Alpha carbolines","Azacyclic compounds","Azolines","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Hydrocarbon derivatives","Imidazolines","Imidazopyridines","Indoles","Indoles and derivatives","Lactams","N-organohydroxylamines","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","Ortho amides","Orthocarboxylic acid derivatives","Propargyl-type 1,3-dipolar organic compounds","Pyridines and derivatives","Pyridoindoles","Pyridoindolones","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 pyridoindolones. These are pyridoindoles with a structure that contains an indole moiety bearing a ketone. Indole is a bicyclic  compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.","substituents":["Pyridoindolone","Alpha-carboline","Indole","Imidazopyridine","1-hydroxylamino, 4-unsubstituted benzenoid","1-hydroxylamino, 2-unsubstituted benzenoid","Benzenoid","Pyridine","Cyclic carboximidic acid","Tertiary carboxylic acid amide","3-imidazoline","Orthocarboxylic acid derivative","Ortho amide","Lactam","Carboxamide group","Azacycle","N-organohydroxylamine","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001374","name":"Pyridoindolones","chemont_id":"CHEMONTID:0001374","description":"Pyridoindoles with a structure that contains an indole moiety bearing a ketone. 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/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)."},{"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/C0000328","name":"Imidazopyridines","chemont_id":"CHEMONTID:0000328","description":"Organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004649","name":"1-hydroxylamino, 4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004649","description":"Benzenoids in which the benzene moiety is N-linked to an hydroxylamine at the 1-position, and unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004648","name":"1-hydroxylamino, 2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004648","description":"Benzenoids in which the benzene moiety is N-linked to an hydroxylamine at the 1-position, and unsubstituted at the 2-position."},{"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/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/C0000079","name":"Imidazolines","chemont_id":"CHEMONTID:0000079","description":"Organic compounds containing an imidazoline ring, which is an unsaturated ring (derived from imidazole) with two nitrogen atoms at positions 1 and 3 respectively, and containing only one CN double bond."},{"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/C0001236","name":"Orthocarboxylic acid derivatives","chemont_id":"CHEMONTID:0001236","description":"Organic compounds containing the orhtocarboxylic acid functional group, with the RC(X)(X)X (R=H, alkyl, aryl; X=OH, alkoxy, aryloxy, substituted amino, etc.)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002927","name":"Ortho amides","chemont_id":"CHEMONTID:0002927","description":"Hypothetical  Compounds having the general structure RC(NH2)3, and N-substituted derivatives thereof."},{"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/C0000158","name":"N-organohydroxylamines","chemont_id":"CHEMONTID:0000158","description":"Organic compounds comprising the hydroxylamine functional group, with the general structure R1ON(R2)R3 (R1,R3=H, organyl; R2 = organyl)."},{"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":["pyridoindole (CHEBI:48888)","indoles (CHEBI:24828)","imidazopyridine (CHEBI:46908)","organic aromatic compound (CHEBI:33659)","hydroxylamines (CHEBI:24709)","pyridines (CHEBI:26421)","carboxamide (CHEBI:37622)","imidazolines (CHEBI:53095)","carboximidic acid (CHEBI:48378)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","lactam (CHEBI:24995)","dipolar compound (CHEBI:51151)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Other indole diketopiperazine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Peptide alkaloids"]}}