{"id":11181,"npaid":"NPA011181","original_name":"8-hydroxyherbarin","mol_formula":"C16H16O7","mol_weight":"320.2970","exact_mass":"320.0896","inchikey":"DVTLXPDGNXTJJF-UHFFFAOYSA-N","smiles":"CC1(CC2=C(CO1)C(=O)C3=C(C(=C(C=C3C2=O)OC)O)OC)O","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H16O7/c1-16(20)5-8-9(6-23-16)13(18)11-7(12(8)17)4-10(21-2)14(19)15(11)22-3/h4,19-20H,5-6H2,1-3H3","m_plus_h":"321.0969","m_plus_na":"343.0788","origin_reference":{"doi":"10.1021/np900684v","pmid":20521776,"authors":"Wijeratne, E. M. Kithsiri; Bashyal, Bharat P.; Gunatilaka, Malkanthi K.; Arnold, A. Elizabeth; Gunatilaka, A. A. Leslie","title":"Maximizing chemical diversity of fungal metabolites: Biogenetically related heptaketides of the endolichenic fungus Corynespora sp. (1)","journal":"Journal of Natural Products","year":2010,"volume":"73","issue":"6","pages":"1156-1159"},"origin_organism":{"id":2987,"type":"Fungus","genus":"Corynespora","species":"sp. BA-10763","taxon":{"id":686,"name":"Corynespora","rank":"genus","taxon_db":"mycobank","external_id":"7795","ncbi_id":59585,"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":685,"name":"Corynesporascaceae","rank":"family","taxon_db":"mycobank","external_id":"81981","ncbi_id":281124}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np900684v","structure_smiles":"CC1(CC2=C(CO1)C(=O)C3=C(C(=C(C=C3C2=O)OC)O)OC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009257"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001649","name":"Isochromanequinones","chemont_id":"CHEMONTID:0001649","description":"Polycyclic compounds containing an isochromanequinone, which is structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton."},"smiles":"COC1=C(O)C(OC)=C2C(=O)C3=C(CC(C)(O)OC3)C(=O)C2=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=DVTLXPDGNXTJJF-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002355","name":"Benzoisochromanequinones","chemont_id":"CHEMONTID:0002355","description":"Benzo derivatives of isochromanequinones. Isochromanequinones are structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton."},"ancestors":["Alkyl aryl ethers","Anisoles","Aryl ketones","Benzenoids","Benzoisochromanequinones","Carbonyl compounds","Chemical entities","Cyclic ketones","Ethers","Hemiacetals","Hydrocarbon derivatives","Isochromanequinones","Ketones","Naphthalenes","Naphthopyranones","Naphthopyrans","Naphthoquinones","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenols","Phenylpropanoids and polyketides","Pyranones and derivatives","Pyrans","Quinones"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as benzoisochromanequinones. These are benzo derivatives of isochromanequinones. Isochromanequinones are structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton.","substituents":["Benzoisochromanequinone","Naphthopyranone","Naphthopyran","Naphthoquinone","Naphthalene","Anisole","Phenol ether","Quinone","Aryl ketone","Pyranone","Phenol","Alkyl aryl ether","Pyran","Benzenoid","Ketone","Hemiacetal","Organoheterocyclic compound","Oxacycle","Ether","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002355","name":"Benzoisochromanequinones","chemont_id":"CHEMONTID:0002355","description":"Benzo derivatives of isochromanequinones. Isochromanequinones are structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001641","name":"Naphthopyranones","chemont_id":"CHEMONTID:0001641","description":"Compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000153","name":"Naphthoquinones","chemont_id":"CHEMONTID:0000153","description":"Compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002495","name":"Quinones","chemont_id":"CHEMONTID:0002495","description":"Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included)."},{"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/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/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl 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/C0001092","name":"Hemiacetals","chemont_id":"CHEMONTID:0001092","description":"Compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen )."},{"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":["benzochromenone (CHEBI:64986)","naphthoquinone (CHEBI:25481)","quinone (CHEBI:36141)","aromatic ketone (CHEBI:76224)","methoxybenzene (CHEBI:51683)","pyranone (CHEBI:37963)","phenols (CHEBI:33853)","aromatic ether (CHEBI:35618)","hemiacetal (CHEBI:5653)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzoisochromanequinone (CHEBI:48129)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organic heterotricyclic compound (CHEBI:26979)","organooxygen compound (CHEBI:36963)","benzenoid aromatic compound (CHEBI:33836)","naphthalenes (CHEBI:25477)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","pyrans (CHEBI:26407)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Naphthalenes and naphthoquinones (PK1302)","Benzoisochromanquinones (PK1303)"]},"npclassifier":{"isglycoside":true,"class_results":["Naphthoquinones"],"pathway_results":["Polyketides"],"superclass_results":["Naphthalenes"]}}