{"id":7394,"npaid":"NPA007394","original_name":"Harziphilone","mol_formula":"C15H18O4","mol_weight":"262.3050","exact_mass":"262.1205","inchikey":"GFTDIFRKHSPLIX-VNLWOOSYSA-N","smiles":"C/C=C/C=C/C1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)O)(C)O","cluster_id":3307,"node_id":1143,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H18O4/c1-3-4-5-6-11-7-10-8-13(16)15(2,18)14(17)12(10)9-19-11/h3-7,13,16,18H,8-9H2,1-2H3/b4-3+,6-5+/t13-,15-/m1/s1","m_plus_h":"263.1278","m_plus_na":"285.1097","origin_reference":{"doi":"10.7164/antibiotics.49.990","pmid":8968392,"authors":"Qian-Cutrone, Jingfang; Huang, Stella; Chang, Li-Ping; Pirnik, Dolores M.; Klohr, Steven E.; Dalterio, Richard A.; Hugill, Robert; Lowe, Susan; Alam, Masud; Kadow, Kathleen F.","title":"Harziphilone and fleephilone, Two new HIV REV/RRE binding inhibitors produced by Trichoderma harzianum","journal":"Journal of Antibiotics","year":1996,"volume":"49","issue":"10","pages":"990-997"},"origin_organism":{"id":1049,"type":"Fungus","genus":"Trichoderma","species":"harzianum","taxon":{"id":912,"name":"Trichoderma","rank":"genus","taxon_db":"mycobank","external_id":"10282","ncbi_id":5543,"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},{"id":901,"name":"Hypocreaceae","rank":"family","taxon_db":"mycobank","external_id":"80892","ncbi_id":5129}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.49.990","structure_smiles":"C/C=C/C=C/C1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)O)(C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023336"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003477","name":"Azaphilones","chemont_id":"CHEMONTID:0003477","description":"A structurally variable family of fungal polyketide metabolites possessing a highly oxygenated pyranoquinone bicyclic core, usually known as isochromene, and a quaternary carbon center."},"smiles":"C\\C=C\\C=C\\C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](O)C2","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=GFTDIFRKHSPLIX-VNLWOOSYSA-N","subclass":null,"ancestors":["1,2-diols","Acyloins","Alcohols and polyols","Azaphilones","Carbonyl compounds","Chemical entities","Cyclic ketones","Cyclohexenones","Hydrocarbon derivatives","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Polyols","Pyrans","Secondary alcohols","Tertiary alcohols"],"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 azaphilones. These are a structurally variable family of fungal polyketide metabolites possessing a highly oxygenated pyranoquinone bicyclic core, usually known as isochromene, and a quaternary carbon center.","substituents":["Azaphilone","Cyclohexenone","Acyloin","Pyran","Tertiary alcohol","1,2-diol","Ketone","Secondary alcohol","Oxacycle","Organic oxygen compound","Organooxygen compound","Hydrocarbon derivative","Carbonyl group","Alcohol","Organic oxide","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003477","name":"Azaphilones","chemont_id":"CHEMONTID:0003477","description":"A structurally variable family of fungal polyketide metabolites possessing a highly oxygenated pyranoquinone bicyclic core, usually known as isochromene, and a quaternary carbon center."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002088","name":"Acyloins","chemont_id":"CHEMONTID:0002088","description":"Organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"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":"Aliphatic heteropolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:66006","annotations":["enone","diol","aromatic ketone","isochromanes"]}],"predicted_chebi_terms":["cyclohexenones (CHEBI:48953)","pyrans (CHEBI:26407)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","azaphilone (CHEBI:50941)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","cyclic ketone (CHEBI:3992)","organic heterocyclic compound (CHEBI:24532)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Azaphilones"],"pathway_results":["Polyketides"],"superclass_results":["Chromanes"]}}