{"id":988,"npaid":"NPA000988","original_name":"6′-methyl-[1,1′-biphenyl]-3,3′,4′,5-tetraol","mol_formula":"C13H12O4","mol_weight":"232.2350","exact_mass":"232.0736","inchikey":"WSCNWLJTILDSLU-UHFFFAOYSA-N","smiles":"CC1=CC(=C(C=C1C2=CC(=CC(=C2)O)O)O)O","cluster_id":688,"node_id":607,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H12O4/c1-7-2-12(16)13(17)6-11(7)8-3-9(14)5-10(15)4-8/h2-6,14-17H,1H3","m_plus_h":"233.0809","m_plus_na":"255.0628","origin_reference":{"doi":"10.1021/np500885f","pmid":26230970,"authors":"Liu, Yayue; Yang, Qin; Xia, Guoping; Huang, Hongbo; Li, Hanxiang; Ma, Lin; Lu, Yongjun; He, Lei; Xia, Xuekui; She, Zhigang","title":"Polyketides with α-Glucosidase Inhibitory Activity from a Mangrove Endophytic Fungus, Penicillium sp. HN29-3B1","journal":"Journal of Natural Products","year":2015,"volume":"78","issue":"8","pages":"1816-1822"},"origin_organism":{"id":780,"type":"Fungus","genus":"Penicillium","species":"sp. HN29-3B1","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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":"10.1021/np500885f","structure_smiles":"CC1=CC(=C(C=C1C2=CC(=CC(=C2)O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014511"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"Cc1cc(O)c(O)cc1-c1cc(O)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=WSCNWLJTILDSLU-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000041","name":"Biphenyls and derivatives","chemont_id":"CHEMONTID:0000041","description":"Organic compounds containing to benzene rings linked together by a C-C bond."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Benzene and substituted derivatives","Benzenediols","Benzenoids","Biphenyls and derivatives","Catechols","Chemical entities","Cresols","Hydrocarbon derivatives","Meta cresols","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Para cresols","Phenols","Resorcinols","Toluenes"],"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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.","substituents":["Biphenyl","Resorcinol","P-cresol","M-cresol","Catechol","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Toluene","Phenol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000041","name":"Biphenyls and derivatives","chemont_id":"CHEMONTID:0000041","description":"Organic compounds containing to benzene rings linked together by a C-C bond."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000137","name":"Resorcinols","chemont_id":"CHEMONTID:0000137","description":"Compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001275","name":"Para cresols","chemont_id":"CHEMONTID:0001275","description":"Compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001273","name":"Meta cresols","chemont_id":"CHEMONTID:0001273","description":"Aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000135","name":"Catechols","chemont_id":"CHEMONTID:0000135","description":"Compounds containing a 1,2-benzenediol moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001091","name":"Toluenes","chemont_id":"CHEMONTID:0001091","description":"Compounds containing a benzene ring which bears a methane 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/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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},{"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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["resorcinols (CHEBI:33572)","hydroxytoluene (CHEBI:24751)","catechols (CHEBI:33566)","toluenes (CHEBI:27024)","phenols (CHEBI:33853)","organooxygen compound (CHEBI:36963)","organic molecule (CHEBI:72695)","biphenyls (CHEBI:22888)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenediols (CHEBI:33570)","methoxybenzene (CHEBI:51683)","benzenes (CHEBI:22712)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Diphenyl ethers, biphenyls, dibenzyls and stilbenes (PK1309)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":[]}}