{"id":22161,"npaid":"NPA022161","original_name":"8-chloroxylarinol A","mol_formula":"C10H7ClO3","mol_weight":"210.6160","exact_mass":"210.0084","inchikey":"WHBSVFFDUQPHNS-UHFFFAOYSA-N","smiles":"C1C2=C(C=CC(=C2O)Cl)C=CC(=O)O1","cluster_id":6832,"node_id":3396,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H7ClO3/c11-8-3-1-6-2-4-9(12)14-5-7(6)10(8)13/h1-4,13H,5H2","m_plus_h":"211.0157","m_plus_na":"232.9976","origin_reference":{"doi":"10.1021/acs.jnatprod.6b00977","pmid":28060505,"authors":"Verastegui-Omaña, Brisa; Rebollar-Ramos, Daniela; Pérez-Vásquez, Araceli; Martínez, Ana Laura; Madariaga-Mazón, Abraham; Flores-Bocanegra, Laura; Mata, Rachel","title":"α-Glucosidase inhibitors from Malbranchea flavorosea","journal":"Journal of Natural Products","year":2017,"volume":"80","issue":"1","pages":"190-195"},"origin_organism":{"id":6878,"type":"Fungus","genus":"Malbranchea","species":"flavorosea","taxon":{"id":1311,"name":"Malbranchea","rank":"genus","taxon_db":"mycobank","external_id":"8833","ncbi_id":5040,"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":1306,"name":"Ascomycetes","rank":"class","taxon_db":"mycobank","external_id":"90028","ncbi_id":null},{"id":1310,"name":"Myxotrichaceae","rank":"family","taxon_db":"mycobank","external_id":"81054","ncbi_id":37240}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.6b00977","structure_smiles":"C1C2=C(C=CC(=C2O)Cl)C=CC(=O)O1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0016046"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001910","name":"Benzoxepines","chemont_id":"CHEMONTID:0001910","description":"Organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom)."},"smiles":"OC1=C(Cl)C=CC2=C1COC(=O)C=C2","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=WHBSVFFDUQPHNS-UHFFFAOYSA-N","subclass":null,"ancestors":["1-hydroxy-4-unsubstituted benzenoids","Alpha,beta-unsaturated carboxylic esters","Aryl chlorides","Aryl halides","Benzenoids","Benzoxepines","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Enoate esters","Hydrocarbon derivatives","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols"],"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 benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom).","substituents":["Benzoxepine","1-hydroxy-4-unsubstituted benzenoid","Benzenoid","Aryl halide","Aryl chloride","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Lactone","Carboxylic acid ester","Oxacycle","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organochloride","Organohalogen compound","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001910","name":"Benzoxepines","chemont_id":"CHEMONTID:0001910","description":"Organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom)."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003626","name":"Enoate esters","chemont_id":"CHEMONTID:0003626","description":"An alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"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/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/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine 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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenols (CHEBI:33853)","organochlorine compound (CHEBI:36683)","enoate ester (CHEBI:51702)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","organooxygen compound (CHEBI:36963)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Phthalide derivatives"],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}