{"id":6917,"npaid":"NPA006917","original_name":"Asterriquinone CT5","mol_formula":"C32H30N2O4","mol_weight":"506.6020","exact_mass":"506.2206","inchikey":"UVEJUMDZGOFSGL-UHFFFAOYSA-N","smiles":"CC(=CCC1=C(C2=CC=CC=C2N1)C3=C(C(=O)C(=C(C3=O)O)C4=C(NC5=CC=CC=C54)CC=C(C)C)O)C","cluster_id":172,"node_id":161,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H30N2O4/c1-17(2)13-15-23-25(19-9-5-7-11-21(19)33-23)27-29(35)31(37)28(32(38)30(27)36)26-20-10-6-8-12-22(20)34-24(26)16-14-18(3)4/h5-14,33-35,38H,15-16H2,1-4H3","m_plus_h":"507.2279","m_plus_na":"529.2098","origin_reference":{"doi":"10.7164/antibiotics.49.854","pmid":8931717,"authors":"Mocek, Ursula; Schultz, Lauri; Buchan, Tim; Baek, Charles; Fretto, Larry; Nzerem, Jerry; Sehl, Louis; Sinha, Uma","title":"Isolation and structure elucidation of five new asterriquinones from Aspergillus, Humicola and Botryotrichum species","journal":"Journal of Antibiotics","year":1996,"volume":"49","issue":"9","pages":"854-859"},"origin_organism":{"id":406,"type":"Fungus","genus":"Aspergillus","species":"terreus","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":"10.7164/antibiotics.49.854","structure_smiles":"CC(=CCC1=C(C2=CC=CC=C2N1)C3=C(C(=O)C(=C(C3=O)O)C4=C(NC5=CC=CC=C54)CC=C(C)C)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023300"}],"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":"CC(C)=CCC1=C(C2=CC=CC=C2N1)C1=C(O)C(=O)C(C2=C(CC=C(C)C)NC3=CC=CC=C23)=C(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=UVEJUMDZGOFSGL-UHFFFAOYSA-N","subclass":{"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."},"ancestors":["Azacyclic compounds","Benzenoids","Benzoquinones","Carbonyl compounds","Chemical entities","Cyclic ketones","Enols","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Ketones","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","P-benzoquinones","Pyrroles","Quinones","Substituted pyrroles","Vinylogous acids"],"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 indoles. 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Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["p-quinone (CHEBI:25830)","benzoquinones (CHEBI:22729)","pyrroles (CHEBI:26455)","benzenoid aromatic compound (CHEBI:33836)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic aromatic compound (CHEBI:33659)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","indoles (CHEBI:24828)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","quinone (CHEBI:36141)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Carbazole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}