{"id":23596,"npaid":"NPA023596","original_name":"Childinin D","mol_formula":"C19H20O7","mol_weight":"360.3620","exact_mass":"360.1209","inchikey":"HERQJTORZHUWCB-UHFFFAOYSA-N","smiles":"CC1=CC(=C(C(=C1)C(=O)C2=CC(=CC(=C2C(=O)O)OC)OC)OC)OC","cluster_id":1980,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H20O7/c1-10-6-13(18(26-5)15(7-10)25-4)17(20)12-8-11(23-2)9-14(24-3)16(12)19(21)22/h6-9H,1-5H3,(H,21,22)","m_plus_h":"361.1282","m_plus_na":"383.1101","origin_reference":{"doi":"10.1016/j.phytochem.2017.06.020","pmid":28686900,"authors":"Zhao, Zhen-Zhu; Chen, He-Ping; Huang, Ying; Zhang, Shuai-Bing; Li, Zheng-Hui; Feng, Tao; Liu, Ji-Kai","title":"Bioactive polyketides and 8,14-seco-ergosterol from fruiting bodies of the ascomycete Daldinia childiae","journal":"Phytochemistry","year":2017,"volume":"142","issue":null,"pages":"68-75"},"origin_organism":{"id":8123,"type":"Fungus","genus":"Daldinia","species":"childiae","taxon":{"id":996,"name":"Daldinia","rank":"genus","taxon_db":"mycobank","external_id":"1408","ncbi_id":42360,"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":993,"name":"Xylariales","rank":"order","taxon_db":"mycobank","external_id":"90505","ncbi_id":37989},{"id":994,"name":"Hypoxylaceae","rank":"family","taxon_db":"mycobank","external_id":"81885","ncbi_id":2033035}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2017.06.020","structure_smiles":"CC1=CC(=C(C(=C1)C(=O)C2=CC(=CC(=C2C(=O)O)OC)OC)OC)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0016770"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"COC1=CC(C(=O)C2=C(OC)C(OC)=CC(C)=C2)=C(C(O)=O)C(OC)=C1","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=HERQJTORZHUWCB-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000120","name":"Benzophenones","chemont_id":"CHEMONTID:0000120","description":"Organic compounds containing a ketone attached to two phenyl groups."},"ancestors":["Alkyl aryl ethers","Anisoles","Aryl ketones","Aryl-phenylketones","Benzene and substituted derivatives","Benzenoids","Benzoic acids","Benzoic acids and derivatives","Benzophenones","Benzoyl derivatives","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dimethoxybenzenes","Diphenylmethanes","Ethers","Hydrocarbon derivatives","Ketones","Methoxybenzenes","Methoxybenzoic acids and derivatives","Monocarboxylic acids and derivatives","O-methoxybenzoic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","P-methoxybenzoic acids and derivatives","Phenol ethers","Phenoxy compounds","Phenylketones","Toluenes"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.","substituents":["Benzophenone","Aryl-phenylketone","Diphenylmethane","P-methoxybenzoic acid or derivatives","O-methoxybenzoic acid or derivatives","M-dimethoxybenzene","O-dimethoxybenzene","Dimethoxybenzene","Benzoic acid","Benzoic acid or derivatives","Phenoxy compound","Methoxybenzene","Aryl ketone","Phenol ether","Benzoyl","Anisole","Toluene","Alkyl aryl ether","Ketone","Monocarboxylic acid or derivatives","Ether","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000120","name":"Benzophenones","chemont_id":"CHEMONTID:0000120","description":"Organic compounds containing a ketone attached to two phenyl groups."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000369","name":"Diphenylmethanes","chemont_id":"CHEMONTID:0000369","description":"Compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004297","name":"Aryl-phenylketones","chemont_id":"CHEMONTID:0004297","description":"Aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002346","name":"P-methoxybenzoic acids and derivatives","chemont_id":"CHEMONTID:0002346","description":"Benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002345","name":"O-methoxybenzoic acids and derivatives","chemont_id":"CHEMONTID:0002345","description":"Benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004111","name":"Dimethoxybenzenes","chemont_id":"CHEMONTID:0004111","description":"Organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002565","name":"Benzoic acids","chemont_id":"CHEMONTID:0002565","description":"Organic Compounds containing a benzene ring which bears at least one carboxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001091","name":"Toluenes","chemont_id":"CHEMONTID:0001091","description":"Compounds containing a benzene ring which bears a methane 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/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/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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["diarylmethane (CHEBI:51614)","aromatic ketone (CHEBI:76224)","methoxybenzoic acid (CHEBI:25238)","dimethoxybenzene (CHEBI:51681)","benzoic acids (CHEBI:22723)","benzenes (CHEBI:22712)","carbonyl compound (CHEBI:36586)","methoxybenzene (CHEBI:51683)","toluenes (CHEBI:27024)","aromatic ether (CHEBI:35618)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzophenones (CHEBI:22726)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}