{"id":21721,"npaid":"NPA021721","original_name":"1-(4-(3-(hydroxymethyl)-5-methoxyphenoxy)-2-methoxy-6-methylphenyl)-3-methylbut-3-en-2-one","mol_formula":"C21H24O5","mol_weight":"356.4180","exact_mass":"356.1624","inchikey":"UXDMXGLHULCCFY-UHFFFAOYSA-N","smiles":"CC1=CC(=CC(=C1CC(=O)C(=C)C)OC)OC2=CC(=CC(=C2)CO)OC","cluster_id":6729,"node_id":4662,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H24O5/c1-13(2)20(23)11-19-14(3)6-17(10-21(19)25-5)26-18-8-15(12-22)7-16(9-18)24-4/h6-10,22H,1,11-12H2,2-5H3","m_plus_h":"357.1697","m_plus_na":"379.1516","origin_reference":{"doi":"10.1038/s41429-017-0006-y","pmid":29348531,"authors":"Li, Zhen-Jie; Yang, Hai-Ying; Li, Jing; Liu, Xin; Ye, Lin; Kong, Wei-Song; Tang, Shi-Yun; Du, Gang; Liu, Zhi-Hua; Zhou, Min; Yang, Guang-Yu; Hu, Qiu-Fen; Li, Xue-Mei","title":"Isopentylated diphenyl ether derivatives from the fermentation products of an endophytic fungus Phomopsis fukushii","journal":"Journal of Antibiotics","year":2018,"volume":"71","issue":"3","pages":"359-362"},"origin_organism":{"id":6818,"type":"Fungus","genus":"Phomopsis","species":"fukushii","taxon":{"id":1716,"name":"Phomopsis","rank":"genus","taxon_db":"mycobank","external_id":"34082","ncbi_id":34399,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/s41429-017-0006-y","structure_smiles":"CC1=CC(=CC(=C1CC(=O)C(=C)C)OC)OC2=CC(=CC(=C2)CO)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0017489"}],"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":"COC1=CC(OC2=CC(OC)=C(CC(=O)C(C)=C)C(C)=C2)=CC(CO)=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=UXDMXGLHULCCFY-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004155","name":"Diphenylethers","chemont_id":"CHEMONTID:0004155","description":"Aromatic compounds containing two benzene rings linked to each other through an ether group."},"ancestors":["Acryloyl compounds","Alcohols and polyols","Alkyl aryl ethers","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","Anisoles","Aromatic alcohols","Benzene and substituted derivatives","Benzenoids","Benzyl alcohols","Carbonyl compounds","Chemical entities","Diarylethers","Diphenylethers","Enones","Ethers","Hydrocarbon derivatives","Ketones","Methoxybenzenes","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenol ethers","Phenoxy compounds","Primary alcohols","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 diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.","substituents":["Diphenylether","Diaryl ether","Phenoxy compound","Methoxybenzene","Phenol ether","Benzyl alcohol","Anisole","Toluene","Alkyl aryl ether","Alpha-branched alpha,beta-unsaturated-ketone","Alpha,beta-unsaturated ketone","Enone","Acryloyl-group","Ketone","Ether","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Aromatic alcohol","Primary alcohol","Organooxygen compound","Carbonyl group","Alcohol","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004155","name":"Diphenylethers","chemont_id":"CHEMONTID:0004155","description":"Aromatic compounds containing two benzene rings linked to each other through an ether group."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002463","name":"Diarylethers","chemont_id":"CHEMONTID:0002463","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups."},{"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/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/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/C0003674","name":"Alpha-branched alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003674","description":"Alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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":["aromatic ether (CHEBI:35618)","benzenes (CHEBI:22712)","methoxybenzene (CHEBI:51683)","benzyl alcohols (CHEBI:22743)","toluenes (CHEBI:27024)","enone (CHEBI:51689)","olefinic compound (CHEBI:78840)","ketone (CHEBI:17087)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aromatic alcohol (CHEBI:33854)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","benzenoid aromatic compound (CHEBI:33836)","carbonyl compound (CHEBI:36586)","alpha,beta-unsaturated ketone (CHEBI:51721)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Fungal DPEs"],"pathway_results":["Polyketides"],"superclass_results":["Diphenyl ethers (DPEs)"]}}