{"id":9863,"npaid":"NPA009863","original_name":"Ustilaginoidin N","mol_formula":"C29H22O10","mol_weight":"530.4850","exact_mass":"530.1213","inchikey":"IFMKNIBYCZVNTE-GHMZBOCLSA-N","smiles":"C[C@@H]1[C@H](OC2=C(C1=O)C(=C3C(=C2)C(=C(C=C3O)O)C4=C5C=C6C(=C(C=C(O6)C)O)C(=C5C(=CC4=O)O)O)O)C","cluster_id":22,"node_id":21,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C29H22O10/c1-9-4-14(30)25-19(38-9)5-12-21(15(31)7-17(33)23(12)28(25)36)22-13-6-20-26(27(35)10(2)11(3)39-20)29(37)24(13)18(34)8-16(22)32/h4-8,10-11,30,32-34,36-37H,1-3H3/t10-,11-/m1/s1","m_plus_h":"531.1286","m_plus_na":"553.1105","origin_reference":{"doi":"10.1021/acs.jafc.5b00694","pmid":25781489,"authors":"Lu, Shiqiong; Sun, Weibo; Meng, Jiajia; Wang, Ali; Wang, Xiaohan; Tian, Jin; Fu, Xiaoxiang; Dai, Jungui; Liu, Yang; Lai, Daowan; Zhou, Ligang","title":"Bioactive Bis-naphtho-γ-pyrones from Rice False Smut Pathogen Ustilaginoidea virens","journal":"Journal of Agricultural and Food Chemistry","year":2015,"volume":"63","issue":"13","pages":"3501-3508"},"origin_organism":{"id":1356,"type":"Fungus","genus":"Ustilaginoidea","species":"virens","taxon":{"id":989,"name":"Ustilaginoidea","rank":"genus","taxon_db":"mycobank","external_id":"10364","ncbi_id":124426,"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":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jafc.5b00694","structure_smiles":"C[C@@H]1[C@H](OC2=C(C1=O)C(=C3C(=C2)C(=C(C=C3O)O)C4=C5C=C6C(=C(C=C(O6)C)O)C(=C5C(=CC4=O)O)O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002177"},{"external_db_name":"npmrd","external_db_code":"NP0013907"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001640","name":"Naphthopyrans","chemont_id":"CHEMONTID:0001640","description":"Compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings."},"smiles":"C[C@H]1OC2=CC3=C(C(O)=CC(O)=C3C(O)=C2C(=O)[C@@H]1C)C1=C2C=C3OC(C)=CC(O)=C3C(O)=C2C(O)=CC1=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=IFMKNIBYCZVNTE-GHMZBOCLSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001641","name":"Naphthopyranones","chemont_id":"CHEMONTID:0001641","description":"Compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Alkyl aryl ethers","Aryl alkyl ketones","Aryl ketones","Benzene and substituted derivatives","Benzenoids","Benzochromones","Benzopyrans","Biphenols","Carbonyl compounds","Chemical entities","Chromones","Cyclic ketones","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Naphthalenes","Naphthols and derivatives","Naphthopyranones","Naphthopyrans","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Polyols","Pyranones and derivatives","Pyrans","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 naphthopyranones. These are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.","substituents":["Naphthopyranone","Benzochromone","Biphenol","1-naphthol","2-naphthol","Chromone","1-benzopyran","Naphthalene","Benzopyran","Chromane","Aryl alkyl ketone","Aryl ketone","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Pyranone","Alkyl aryl ether","Benzenoid","Pyran","Heteroaromatic compound","Vinylogous acid","Cyclic ketone","Ketone","Oxacycle","Polyol","Ether","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001641","name":"Naphthopyranones","chemont_id":"CHEMONTID:0001641","description":"Compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001736","name":"Benzochromones","chemont_id":"CHEMONTID:0001736","description":"Organic compounds containing a benzene ring fused to the benzene moiety of chromone (1,4-benzopyrone)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000325","name":"Biphenols","chemont_id":"CHEMONTID:0000325","description":"Organic compounds containing two phenol groups linked together by a C-C bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002441","name":"Naphthols and derivatives","chemont_id":"CHEMONTID:0002441","description":"Naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"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/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/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":["benzochromenone (CHEBI:64986)","hydroxybiphenyls (CHEBI:24681)","naphthols (CHEBI:25392)","aromatic ketone (CHEBI:76224)","pyranone (CHEBI:37963)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic aromatic compound (CHEBI:33659)","cyclic ketone (CHEBI:3992)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","chromones (CHEBI:23238)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","naphthalenes (CHEBI:25477)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","pyrans (CHEBI:26407)","ether (CHEBI:25698)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterotricyclic compound (CHEBI:26979)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Bisnaphthalenes"],"pathway_results":["Polyketides"],"superclass_results":["Naphthalenes"]}}