{"id":22168,"npaid":"NPA022168","original_name":"Annulohypoxylomanol B","mol_formula":"C11H14O5","mol_weight":"226.2280","exact_mass":"226.0841","inchikey":"YCOFXYVOWQZJDT-MLUIRONXSA-N","smiles":"C[C@@H]1[C@H](C2=CC(=C(C(=C2CO1)O)O)OC)O","cluster_id":1089,"node_id":938,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H14O5/c1-5-9(12)6-3-8(15-2)11(14)10(13)7(6)4-16-5/h3,5,9,12-14H,4H2,1-2H3/t5-,9-/m1/s1","m_plus_h":"227.0914","m_plus_na":"249.0733","origin_reference":{"doi":"10.1021/acs.jnatprod.6b00698","pmid":28009172,"authors":"Li, Wei; Lee, Changyeol; Bang, Sung Hee; Ma, Jin Yeul; Kim, Soonok; Koh, Young-Sang; Shim, Sang Hee","title":"Isochromans and related constituents from the endophytic fungus Annulohypoxylon truncatum of Zizania caduciflora and their anti- inflammatory effects","journal":"Journal of Natural Products","year":2017,"volume":"80","issue":"1","pages":"205-209"},"origin_organism":{"id":7118,"type":"Fungus","genus":"Annulohypoxylon","species":"truncatum JS540","taxon":{"id":995,"name":"Annulohypoxylon","rank":"genus","taxon_db":"mycobank","external_id":"500298","ncbi_id":326606,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":993,"name":"Xylariales","rank":"order","taxon_db":"mycobank","external_id":"90505","ncbi_id":37989},{"id":994,"name":"Hypoxylaceae","rank":"family","taxon_db":"mycobank","external_id":"81885","ncbi_id":2033035}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.6b00698","structure_smiles":"C[C@@H]1[C@H](C2=CC(=C(C(=C2CO1)O)O)OC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0016009"}],"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":"[H][C@]1(C)OCC2=C(O)C(O)=C(OC)C=C2[C@]1([H])O","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=YCOFXYVOWQZJDT-MLUIRONXSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003411","name":"2-benzopyrans","chemont_id":"CHEMONTID:0003411","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 2-position."},"ancestors":["1-hydroxy-4-unsubstituted benzenoids","2-benzopyrans","Alcohols and polyols","Alkyl aryl ethers","Anisoles","Benzenoids","Benzopyrans","Chemical entities","Dialkyl ethers","Ethers","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenols","Polyols","Secondary alcohols"],"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 2-benzopyrans. These are 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 2-position.","substituents":["2-benzopyran","Anisole","1-hydroxy-4-unsubstituted benzenoid","Alkyl aryl ether","Benzenoid","Secondary alcohol","Oxacycle","Polyol","Ether","Dialkyl ether","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003411","name":"2-benzopyrans","chemont_id":"CHEMONTID:0003411","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 2-position."},"intermediate_nodes":[],"alternative_parents":[{"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/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/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/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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":["methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organic molecule (CHEBI:72695)","2-benzopyran (CHEBI:38444)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Azaphilones"],"pathway_results":["Polyketides"],"superclass_results":["Chromanes"]}}