{"id":12776,"npaid":"NPA012776","original_name":"Asperaldin","mol_formula":"C16H18O5","mol_weight":"290.3150","exact_mass":"290.1154","inchikey":"SGUXMAYVWAAJLU-UHFFFAOYSA-N","smiles":"CCCCCCOC1=C2C(=CC(=C1)O)C(=CC(=O)C2=O)O","cluster_id":4751,"node_id":3448,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H18O5/c1-2-3-4-5-6-21-14-8-10(17)7-11-12(18)9-13(19)16(20)15(11)14/h7-9,17-18H,2-6H2,1H3","m_plus_h":"291.1227","m_plus_na":"313.1046","origin_reference":{"doi":"10.7164/antibiotics.56.173","pmid":12715878,"authors":"RAO, K. C. SEKHAR; DIVAKAR, S.; SRINIVAS, M.; BABU, K. NAVEEN; KARANTH, N. G.; SATTUR, A. P.","title":"Asperaldin, a New Aldose Reductase Inhibitor from Aspergillus niger CFR-1046. I. Fermentation, Isolation and Characterization","journal":"Journal of Antibiotics","year":2003,"volume":"56","issue":"2","pages":"173-176"},"origin_organism":{"id":4525,"type":"Fungus","genus":"Aspergillus","species":"niger CFR-1046","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.56.173","structure_smiles":"CCCCCCOC1=C2C(=CC(=C1)O)C(=CC(=O)C2=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004591"}],"classyfire":{"class":{"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."},"smiles":"CCCCCCOC1=C2C(=O)C(=O)C=C(O)C2=CC(O)=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=SGUXMAYVWAAJLU-UHFFFAOYSA-N","subclass":{"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)."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alkyl aryl ethers","Aryl ketones","Benzenoids","Carbonyl compounds","Chemical entities","Cyclic ketones","Enols","Ethers","Hydrocarbon derivatives","Ketones","Naphthalenes","Naphthols and derivatives","Naphthoquinones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenol ethers","Phenols","Quinones","Vinylogous acids"],"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 naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).","substituents":["Naphthoquinone","2-naphthol","1-naphthol","Aryl ketone","Phenol ether","Quinone","1-hydroxy-2-unsubstituted benzenoid","Alkyl aryl ether","Phenol","Vinylogous acid","Ketone","Cyclic ketone","Ether","Enol","Organooxygen compound","Organic oxygen compound","Hydrocarbon derivative","Organic oxide","Carbonyl group","Aromatic homopolycyclic compound"],"direct_parent":{"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)."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002441","name":"Naphthols and derivatives","chemont_id":"CHEMONTID:0002441","description":"Naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position."},{"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/C0002341","name":"Phenol ethers","chemont_id":"CHEMONTID:0002341","description":"Aromatic compounds containing an ether group substituted with a benzene ring."},{"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/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/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["naphthols (CHEBI:25392)","quinone (CHEBI:36141)","aromatic ether (CHEBI:35618)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","naphthoquinone (CHEBI:25481)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","naphthalenes (CHEBI:25477)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","ether (CHEBI:25698)","organic acid (CHEBI:64709)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Naphthalenes and naphthoquinones (PK1302)"]},"npclassifier":{"isglycoside":false,"class_results":["Naphthoquinones"],"pathway_results":["Polyketides"],"superclass_results":["Naphthalenes"]}}