{"id":19707,"npaid":"NPA019707","original_name":"Hypocrellone A","mol_formula":"C19H25ClO6","mol_weight":"384.8560","exact_mass":"384.1340","inchikey":"BRELKNNWUMEGDN-GHCXSWNOSA-N","smiles":"CC[C@H](C)[C@H]([C@@](C)(C=CC1=CC2=C(C(=O)C(C(C2=CO1)O)(C)O)Cl)O)O","cluster_id":106,"node_id":101,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H25ClO6/c1-5-10(2)15(21)18(3,24)7-6-11-8-12-13(9-26-11)16(22)19(4,25)17(23)14(12)20/h6-10,15-16,21-22,24-25H,5H2,1-4H3/t10-,15+,16?,18+,19?/m0/s1","m_plus_h":"385.1413","m_plus_na":"407.1232","origin_reference":{"doi":"10.1080/14786419.2015.1023199","pmid":25801461,"authors":"Guo, Qingfeng; Dong, Lili; Zang, Xiangyun; Gu, Zijian; He, Xiaoyun; Yao, Lindan; Cao, Liping; Qiu, Junzhi; Guan, Xiong","title":"A new azaphilone from the entomopathogenic fungus Hypocrella sp","journal":"Natural Product Research","year":2015,"volume":"29","issue":"21","pages":"2000-2006"},"origin_organism":{"id":5569,"type":"Fungus","genus":"Hypocrella","species":"sp. (isolate WYTY-21)","taxon":{"id":946,"name":"Hypocrella","rank":"genus","taxon_db":"mycobank","external_id":"2434","ncbi_id":42305,"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":938,"name":"Clavicipitaceae","rank":"family","taxon_db":"mycobank","external_id":"82061","ncbi_id":34397}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1080/14786419.2015.1023199","structure_smiles":"CC[C@H](C)[C@H]([C@@](C)(C=CC1=CC2=C(C(=O)C(C(C2=CO1)O)(C)O)Cl)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722051%NCGC00169275-02!5-chloro-3-[(E)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one [IIN-based on: CCMSLIB00000846833]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722052%NCGC00169275-02!5-chloro-3-[(E)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one [IIN-based: Match]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722053%NCGC00169275-02!5-chloro-3-[(E)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one [IIN-based on: CCMSLIB00000846833]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722050%NCGC00169275-02!5-chloro-3-[(E)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one [IIN-based on: CCMSLIB00000846833]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000846833%NCGC00169275-02!5-chloro-3-[(E)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8H-iso%1!CCMSLIB00000845147%NCGC00169275-02!5-chloro-3-[(E)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8H-iso%1"},{"external_db_name":"npmrd","external_db_code":"NP0013923"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=BRELKNNWUMEGDN-GHCXSWNOSA-N"}],"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":"[H][C@](C)(CC)[C@@]([H])(O)[C@](C)(O)C=CC1=CC2=C(Cl)C(=O)C(C)(O)C([H])(O)C2=CO1","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=BRELKNNWUMEGDN-GHCXSWNOSA-N","subclass":null,"ancestors":["Acyloins","Alcohols and polyols","Alpha-chloroketones","Alpha-haloketones","Azaphilones","Carbonyl compounds","Chemical entities","Chloroalkenes","Cyclic ketones","Cyclohexenones","Haloalkenes","Hydrocarbon derivatives","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Pyrans","Secondary alcohols","Tertiary alcohols","Vinyl chlorides","Vinyl halides"],"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","Pyran","Acyloin","Alpha-haloketone","Alpha-chloroketone","Tertiary alcohol","Cyclic ketone","Secondary alcohol","Ketone","Oxacycle","Chloroalkene","Haloalkene","Vinyl halide","Vinyl chloride","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organochloride","Organohalogen compound","Carbonyl group","Alcohol","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/C0004809","name":"Alpha-chloroketones","chemont_id":"CHEMONTID:0004809","description":"Organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group."},{"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/C0002863","name":"Vinyl chlorides","chemont_id":"CHEMONTID:0002863","description":"Vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom."},{"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/C0003905","name":"Chloroalkenes","chemont_id":"CHEMONTID:0003905","description":"Compounds derived from an alkene by replacing a hydrogen atom with a chlorine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine 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":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["cyclohexenones (CHEBI:48953)","pyrans (CHEBI:26407)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","tertiary alcohol (CHEBI:26878)","organochlorine compound (CHEBI:36683)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","chloroalkene (CHEBI:36387)","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)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","organohalogen compound (CHEBI:36684)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Azaphilones"],"pathway_results":["Polyketides"],"superclass_results":["Chromanes"]}}