{"id":2191,"npaid":"NPA002191","original_name":"Asterriquinone CT4","mol_formula":"C32H30N2O4","mol_weight":"506.6020","exact_mass":"506.2206","inchikey":"AMZKVINNBFTKME-UHFFFAOYSA-N","smiles":"CC(=CCC1=CC=CC2=C1NC=C2C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=C4C=CC=C5CC=C(C)C)O)C","cluster_id":172,"node_id":161,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H30N2O4/c1-17(2)11-13-19-7-5-9-21-23(15-33-27(19)21)25-29(35)31(37)26(32(38)30(25)36)24-16-34-28-20(14-12-18(3)4)8-6-10-22(24)28/h5-12,15-16,33-35,38H,13-14H2,1-4H3","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":1493,"type":"Fungus","genus":"Humicola","species":"fuscoatra","taxon":{"id":1061,"name":"Humicola","rank":"genus","taxon_db":"mycobank","external_id":"8566","ncbi_id":5526,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":1050,"name":"Sordariales","rank":"order","taxon_db":"mycobank","external_id":"90499","ncbi_id":5139},{"id":1056,"name":"Chaetomiaceae","rank":"family","taxon_db":"mycobank","external_id":"80582","ncbi_id":35718}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.49.854","structure_smiles":"CC(=CCC1=CC=CC2=C1NC=C2C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=C4C=CC=C5CC=C(C)C)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023299"}],"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=CC=CC2=C1NC=C2C1=C(O)C(=O)C(C2=CNC3=C2C=CC=C3CC=C(C)C)=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=AMZKVINNBFTKME-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","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. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole.","substituents":["Indole","P-benzoquinone","Quinone","Substituted pyrrole","Benzenoid","Pyrrole","Heteroaromatic compound","Vinylogous acid","Cyclic ketone","Ketone","Enol","Azacycle","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Organooxygen compound","Organonitrogen compound","Organic nitrogen compound","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002494","name":"P-benzoquinones","chemont_id":"CHEMONTID:0002494","description":"Benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"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/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. 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/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)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","indoles (CHEBI:24828)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","quinone (CHEBI:36141)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":[]}}