{"id":26611,"npaid":"NPA026611","original_name":"Asperpanoid B","mol_formula":"C11H14O3","mol_weight":"194.2300","exact_mass":"194.0943","inchikey":"PHLLOWCISKGBRS-UHFFFAOYSA-N","smiles":"COC1=CC=CC(C=CCO)=C1CO","cluster_id":80,"node_id":75,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H14O3/c1-14-11-6-2-4-9(5-3-7-12)10(11)8-13/h2-6,12-13H,7-8H2,1H3","m_plus_h":"195.1016","m_plus_na":"217.0835","origin_reference":{"doi":"10.3390/md17080478","pmid":31426620,"authors":"Cai, Runlin; Jiang, Hongming; Zang, Zhenming; Li, Chunyuan; She, Zhigang","title":"New benzofuranoids and phenylpropanoids from the mangrove endophytic fungus, aspergillus sp. ZJ-68","journal":"Marine Drugs","year":2019,"volume":"17","issue":"8","pages":null},"origin_organism":{"id":9258,"type":"Fungus","genus":"Aspergillus","species":"sp. ZJ-68","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":"10.3390/md17080478","structure_smiles":"COC1=CC=CC(C=CCO)=C1CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0020406"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002754","name":"Cinnamyl alcohols","chemont_id":"CHEMONTID:0002754","description":"Aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety."},"smiles":"COC1=CC=CC(C=CCO)=C1CO","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=PHLLOWCISKGBRS-UHFFFAOYSA-N","subclass":null,"ancestors":["Alcohols and polyols","Alkyl aryl ethers","Anisoles","Aromatic alcohols","Benzene and substituted derivatives","Benzenoids","Benzyl alcohols","Chemical entities","Cinnamyl alcohols","Ethers","Hydrocarbon derivatives","Methoxybenzenes","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Phenol ethers","Phenoxy compounds","Phenylpropanoids and polyketides","Primary alcohols","Styrenes"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). 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These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety.","substituents":["Cinnamyl alcohol","Phenoxy compound","Methoxybenzene","Styrene","Phenol ether","Benzyl alcohol","Anisole","Alkyl aryl ether","Benzenoid","Monocyclic benzene moiety","Ether","Organic oxygen compound","Hydrocarbon derivative","Aromatic alcohol","Primary alcohol","Organooxygen compound","Alcohol","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002754","name":"Cinnamyl alcohols","chemont_id":"CHEMONTID:0002754","description":"Aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000037","name":"Styrenes","chemont_id":"CHEMONTID:0000037","description":"Organic compounds containing an ethenylbenzene moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004113","name":"Methoxybenzenes","chemont_id":"CHEMONTID:0004113","description":"Organic aromatic compounds containing a monocyclic benzene moiety carrying exactly or one more methoxy groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000033","name":"Benzyl alcohols","chemont_id":"CHEMONTID:0000033","description":"Organic compounds containing the phenylmethanol substructure."},{"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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["styrenes (CHEBI:26799)","benzenes (CHEBI:22712)","methoxybenzene (CHEBI:51683)","benzyl alcohols (CHEBI:22743)","aromatic ether (CHEBI:35618)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","aromatic alcohol (CHEBI:33854)","phenylpropanoid (CHEBI:26004)","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)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Simple aromatic polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Aromatic polyketides"]}}