{"id":14643,"npaid":"NPA014643","original_name":"Penicifuran B","mol_formula":"C13H14O5","mol_weight":"250.2500","exact_mass":"250.0841","inchikey":"BZLHSWMSQOQOJN-UHFFFAOYSA-N","smiles":"CC1=C(C2=CC(=CC(=C2O1)OC)O)COC(=O)C","cluster_id":11,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H14O5/c1-7-11(6-17-8(2)14)10-4-9(15)5-12(16-3)13(10)18-7/h4-5,15H,6H2,1-3H3","m_plus_h":"251.0914","m_plus_na":"273.0733","origin_reference":{"doi":"10.1021/np3007556","pmid":23477451,"authors":"Qi, Jun; Shao, Chang-Lun; Li, Zhi-Yong; Gan, Li-She; Fu, Xiu-Mei; Bian, Wen-Tao; Zhao, Hong-Ying; Wang, Chang-Yun","title":"Isocoumarin derivatives and benzofurans from a sponge-derived Penicillium sp. fungus","journal":"Journal of Natural Products","year":2013,"volume":"76","issue":"4","pages":"571-579"},"origin_organism":{"id":916,"type":"Fungus","genus":"Penicillium","species":"sp. MWZ14-4","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/np3007556","structure_smiles":"CC1=C(C2=CC(=CC(=C2O1)OC)O)COC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011574"}],"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=C2OC(C)=C(COC(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=BZLHSWMSQOQOJN-UHFFFAOYSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alkyl aryl ethers","Anisoles","Benzenoids","Benzofurans","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Ethers","Furans","Heteroaromatic compounds","Hydrocarbon derivatives","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","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 benzofurans. These are 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.","substituents":["Benzofuran","Anisole","1-hydroxy-2-unsubstituted benzenoid","Alkyl aryl ether","Benzenoid","Heteroaromatic compound","Furan","Carboxylic acid ester","Carboxylic acid derivative","Oxacycle","Ether","Monocarboxylic acid or derivatives","Organic oxygen compound","Carbonyl group","Organic oxide","Organooxygen compound","Hydrocarbon derivative","Aromatic heteropolycyclic compound"],"direct_parent":{"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. 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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":["methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","organic aromatic compound (CHEBI:33659)","furans (CHEBI:24129)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzofurans (CHEBI:35259)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzofuranoids (PK1310)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}