{"id":5510,"npaid":"NPA005510","original_name":"Cephalanone D","mol_formula":"C21H20O7","mol_weight":"384.3840","exact_mass":"384.1209","inchikey":"RBJGUISHIUYGSQ-KPKJPENVSA-N","smiles":"CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(O2)OC)C(=CC=C3)OC/C=C(\\C)/C(=O)O","cluster_id":2696,"node_id":1984,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H20O7/c1-11-9-14(22)18-16(10-11)28-21(26-3)17-13(19(18)23)5-4-6-15(17)27-8-7-12(2)20(24)25/h4-7,9-10,21-22H,8H2,1-3H3,(H,24,25)/b12-7+","m_plus_h":"385.1282","m_plus_na":"407.1101","origin_reference":{"doi":"10.1021/ol400781b","pmid":23578108,"authors":"Asai, Teigo; Otsuki, Sae; Sakurai, Hiroaki; Yamashita, Kouwa; Ozeki, Tomoji; Oshima, Yoshiteru","title":"Benzophenones from an endophytic fungus, graphiopsis chlorocephala, from Paeonia lactiflora cultivated in the presence of an NAD+-dependent HDAC inhibitor","journal":"Organic Letters","year":2013,"volume":"15","issue":"8","pages":"2058-2061"},"origin_organism":{"id":759,"type":"Fungus","genus":"Graphiopsis","species":"chlorocephala","taxon":{"id":644,"name":"Graphiopsis","rank":"genus","taxon_db":"mycobank","external_id":"8396","ncbi_id":515607,"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":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":626,"name":"Capnodiales","rank":"order","taxon_db":"mycobank","external_id":"90464","ncbi_id":134362},{"id":642,"name":"Cladosporiaceae","rank":"family","taxon_db":"mycobank","external_id":"816548","ncbi_id":452563}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ol400781b","structure_smiles":"CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(O2)OC)C(=CC=C3)OC/C=C(\\C)/C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011684"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001910","name":"Benzoxepines","chemont_id":"CHEMONTID:0001910","description":"Organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom)."},"smiles":"COC1Oc2cc(C)cc(O)c2C(=O)c2cccc(OC\\C=C(/C)C(O)=O)c12","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=RBJGUISHIUYGSQ-KPKJPENVSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001988","name":"Dibenzoxepines","chemont_id":"CHEMONTID:0001988","description":"Compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acetals","Alkyl aryl ethers","Aryl ketones","Benzenoids","Benzoxepines","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dibenzoxepines","Ethers","Hydrocarbon derivatives","Ketones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","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 dibenzoxepines. These are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring.","substituents":["Dibenzoxepine","Aryl ketone","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Alkyl aryl ether","Benzenoid","Vinylogous acid","Ketone","Acetal","Carboxylic acid derivative","Oxacycle","Carboxylic acid","Monocarboxylic acid or derivatives","Ether","Organic oxygen compound","Organooxygen compound","Hydrocarbon derivative","Carbonyl group","Organic oxide","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001988","name":"Dibenzoxepines","chemont_id":"CHEMONTID:0001988","description":"Compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"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/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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"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":["aromatic ketone (CHEBI:76224)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","acetal (CHEBI:59769)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","dibenzooxazepine (CHEBI:53802)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","ether (CHEBI:25698)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}