{"id":8752,"npaid":"NPA008752","original_name":"Scorpinone","mol_formula":"C16H13NO4","mol_weight":"283.2830","exact_mass":"283.0845","inchikey":"ZEJGLXXBAAPUPK-UHFFFAOYSA-N","smiles":"CC1=NC=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)OC)OC","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H13NO4/c1-8-4-10-12(7-17-8)16(19)14-11(15(10)18)5-9(20-2)6-13(14)21-3/h4-7H,1-3H3","m_plus_h":"284.0918","m_plus_na":"306.0737","origin_reference":{"doi":"10.1021/np000625a","pmid":11575971,"authors":"Miljkovic; Mantle; Williams; Rassing","title":"Scorpinone: A new natural azaanthraquinone produced by a Bispora-like, tropical fungus","journal":"Journal of Natural Products","year":2001,"volume":"64","issue":"9","pages":"1251-1253"},"origin_organism":{"id":39,"type":"Fungus","genus":"Unknown-fungus","species":"sp.","taxon":{"id":1724,"name":"Unknown-fungus","rank":"genus","taxon_db":"mycobank","external_id":null,"ncbi_id":null,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np000625a","structure_smiles":"CC1=NC=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)OC)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003865"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002566","name":"Isoquinolines and derivatives","chemont_id":"CHEMONTID:0002566","description":"Aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine."},"smiles":"COC1=CC(OC)=C2C(=O)C3=C(C=C(C)N=C3)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=ZEJGLXXBAAPUPK-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002567","name":"Isoquinoline quinones","chemont_id":"CHEMONTID:0002567","description":"Isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton."},"ancestors":["Alkyl aryl ethers","Anisoles","Aryl ketones","Azacyclic compounds","Benzenoids","Carbonyl compounds","Chemical entities","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Isoquinoline quinones","Isoquinolines and derivatives","Ketones","Methylpyridines","Naphthalenes","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Phenol ethers","Pyridinecarboxylic acids and derivatives","Pyridines and derivatives"],"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 isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton.","substituents":["Isoquinoline quinone","Naphthalene","Pyridine carboxylic acid or derivatives","Anisole","Phenol ether","Aryl ketone","Alkyl aryl ether","Methylpyridine","Benzenoid","Pyridine","Heteroaromatic compound","Ketone","Ether","Azacycle","Organic nitrogen compound","Organooxygen compound","Organonitrogen compound","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002567","name":"Isoquinoline quinones","chemont_id":"CHEMONTID:0002567","description":"Isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001322","name":"Pyridinecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001322","description":"Compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof."},{"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/C0004152","name":"Methylpyridines","chemont_id":"CHEMONTID:0004152","description":"Organic compounds containing a pyridine ring substituted at one or more positions by a methyl 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/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/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen 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":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["naphthalenes (CHEBI:25477)","aromatic carboxylic acid (CHEBI:33859)","pyridinemonocarboxylic acid (CHEBI:26420)","aromatic ketone (CHEBI:76224)","methoxybenzene (CHEBI:51683)","methylpyridines (CHEBI:25340)","aromatic ether (CHEBI:35618)","organic aromatic compound (CHEBI:33659)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","isoquinolines (CHEBI:24922)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","pyridines (CHEBI:26421)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","ether (CHEBI:25698)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Anthraquinones and anthrones"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}