{"id":17328,"npaid":"NPA017328","original_name":"3''-deoxy-6'-O-desmethylcandidusin B","mol_formula":"C19H14O6","mol_weight":"338.3150","exact_mass":"338.0790","inchikey":"PLXYXSNSJXMTSA-UHFFFAOYSA-N","smiles":"COC1=C2C(=C(C=C1C3=CC=C(C=C3)O)O)C4=CC(=C(C=C4O2)O)O","cluster_id":24,"node_id":23,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H14O6/c1-24-18-11(9-2-4-10(20)5-3-9)6-15(23)17-12-7-13(21)14(22)8-16(12)25-19(17)18/h2-8,20-23H,1H3","m_plus_h":"339.0863","m_plus_na":"361.0682","origin_reference":{"doi":"10.1021/np100889v","pmid":21510637,"authors":"Huang, Hongbo; Feng, Xiaojun; Xiao, Ze'en; Liu, Lan; Li, Hanxiang; Ma, Lin; Lu, Yongjun; Ju, Jianhua; She, Zhigang; Lin, Yongcheng","title":"Azaphilones and p-terphenyls from the mangrove endophytic fungus Penicillium chermesinum (ZH4-E2) isolated from the south China sea","journal":"Journal of Natural Products","year":2011,"volume":"74","issue":"5","pages":"997-1002"},"origin_organism":{"id":1623,"type":"Fungus","genus":"Penicillium","species":"chermesinum (ZH4-E2)","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/np100889v","structure_smiles":"COC1=C2C(=C(C=C1C3=CC=C(C=C3)O)O)C4=CC(=C(C=C4O2)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009950"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000301","name":"Benzofurans","chemont_id":"CHEMONTID:0000301","description":"Organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},"smiles":"COC1=C2OC3=CC(O)=C(O)C=C3C2=C(O)C=C1C1=CC=C(O)C=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=PLXYXSNSJXMTSA-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002584","name":"Phenylbenzofurans","chemont_id":"CHEMONTID:0002584","description":"Organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenoids","Benzofurans","Chemical entities","Dibenzofurans","Ethers","Furans","Heteroaromatic compounds","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenols","Phenylbenzofurans","Polyols"],"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 phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan.","substituents":["Phenylbenzofuran","Dibenzofuran","Anisole","Alkyl aryl ether","1-hydroxy-2-unsubstituted benzenoid","Phenol","Monocyclic benzene moiety","Benzenoid","Furan","Heteroaromatic compound","Polyol","Ether","Oxacycle","Hydrocarbon derivative","Organooxygen compound","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002584","name":"Phenylbenzofurans","chemont_id":"CHEMONTID:0002584","description":"Organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000015","name":"Dibenzofurans","chemont_id":"CHEMONTID:0000015","description":"Compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring."},{"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/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/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"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/C0000076","name":"Furans","chemont_id":"CHEMONTID:0000076","description":"Compounds containing a furan ring, which is a five-member aromatic ring with one oxygen atom, four carbon atoms."},{"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/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":[{"source":"CHEBI","source_id":"CHEBI:67402","annotations":["aromatic ether","polyphenol","dibenzofurans"]}],"predicted_chebi_terms":["dibenzofurans (CHEBI:38922)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","benzenes (CHEBI:22712)","organic aromatic compound (CHEBI:33659)","furans (CHEBI:24129)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","benzofurans (CHEBI:35259)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzofuranoids (PK1310)"]},"npclassifier":{"isglycoside":false,"class_results":["p-Terphenyls"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Terphenyls"]}}