{"id":4631,"npaid":"NPA004631","original_name":"2,8-dimethoxy-1,6-dimethoxycarbonyl-xanthen-9-one","mol_formula":"C19H16O8","mol_weight":"372.3290","exact_mass":"372.0845","inchikey":"JJGQDIBMHJAORS-UHFFFAOYSA-N","smiles":"COC1=C(C2=C(C=C1)OC3=C(C2=O)C(=CC(=C3)C(=O)OC)OC)C(=O)OC","cluster_id":11,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H16O8/c1-23-10-5-6-11-15(16(10)19(22)26-4)17(20)14-12(24-2)7-9(18(21)25-3)8-13(14)27-11/h5-8H,1-4H3","m_plus_h":"373.0918","m_plus_na":"395.0737","origin_reference":{"doi":"10.3390/md13074492","pmid":26204946,"authors":"Wang, Jinhua; Ding, Weijia; Wang, Ruimin; Du, Yipeng; Liu, Huanliang; Kong, Xuehua; Li, Chunyuan","title":"Identification and bioactivity of compounds from the mangrove endophytic fungus Alternaria sp","journal":"Marine Drugs","year":2015,"volume":"13","issue":"7","pages":"4492-4504"},"origin_organism":{"id":2435,"type":"Fungus","genus":"Alternaria","species":"sp. R6","taxon":{"id":649,"name":"Alternaria","rank":"genus","taxon_db":"mycobank","external_id":"7106","ncbi_id":5598,"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":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860},{"id":648,"name":"Pleosporaceae","rank":"family","taxon_db":"mycobank","external_id":"81188","ncbi_id":28556}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/md13074492","structure_smiles":"COC1=C(C2=C(C=C1)OC3=C(C2=O)C(=CC(=C3)C(=O)OC)OC)C(=O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014438"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"smiles":"COC(=O)C1=CC(OC)=C2C(=O)C3=C(OC2=C1)C=CC(OC)=C3C(=O)OC","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=JJGQDIBMHJAORS-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position."},"ancestors":["1-benzopyrans","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenoids","Benzoic acids and derivatives","Benzopyrans","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Chromones","Dibenzopyrans","Dicarboxylic acids and derivatives","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","M-methoxybenzoic acids and derivatives","Methoxybenzoic acids and derivatives","Methyl esters","O-methoxybenzoic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Pyranones and derivatives","Pyrans","Vinylogous esters","Xanthenes","Xanthones"],"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 xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.","substituents":["Xanthone","O-methoxybenzoic acid or derivatives","M-methoxybenzoic acid or derivatives","Chromone","Anisole","Pyranone","Alkyl aryl ether","Benzenoid","Pyran","Dicarboxylic acid or derivatives","Heteroaromatic compound","Vinylogous ester","Methyl ester","Carboxylic acid ester","Oxacycle","Ether","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000204","name":"Xanthones","chemont_id":"CHEMONTID:0000204","description":"Polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002817","name":"Dibenzopyrans","chemont_id":"CHEMONTID:0002817","description":"Organic heterocyclic compounds with a structure containing a dibenzopyran moiety, made up of two benzene rings fused to a central pyran ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000200","name":"Xanthenes","chemont_id":"CHEMONTID:0000200","description":"Polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring."}],"alternative_parents":[{"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/C0002347","name":"M-methoxybenzoic acids and derivatives","chemont_id":"CHEMONTID:0002347","description":"Benzoic acids  in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000144","name":"Chromones","chemont_id":"CHEMONTID:0000144","description":"Compounds containing a benzopyran-4-one moiety."},{"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/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/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"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/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":["methoxybenzoic acid (CHEBI:25238)","chromones (CHEBI:23238)","methoxybenzene (CHEBI:51683)","pyranone (CHEBI:37963)","aromatic ether (CHEBI:35618)","dicarboxylic acid (CHEBI:35692)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","carboxylic ester (CHEBI:33308)","organic aromatic compound (CHEBI:33659)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","xanthones (CHEBI:51149)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","carbonyl compound (CHEBI:36586)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","pyrans (CHEBI:26407)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","dibenzopyran (CHEBI:39203)","xanthenes (CHEBI:38835)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Dibenzofurans, griseofulvins, dibenzopyrans and xanthones (PK1306)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Methyl xanthones"],"pathway_results":["Polyketides"],"superclass_results":["Xanthones"]}}