{"id":17885,"npaid":"NPA017885","original_name":"Antrodioxolanone","mol_formula":"C29H32O9","mol_weight":"524.5660","exact_mass":"524.2046","inchikey":"NJECTZSLZHQUFD-ISILISOKSA-N","smiles":"CC1=C(C(=CC(=C1OC)OC)OC)C#C[C@@]2([C@](OC(=O)O2)(C)C#CC3=C(C(=C(C=C3OC)OC)OC)C)C","cluster_id":5947,"node_id":4172,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C29H32O9/c1-17-19(21(31-5)15-23(33-7)25(17)35-9)11-13-28(3)29(4,38-27(30)37-28)14-12-20-18(2)26(36-10)24(34-8)16-22(20)32-6/h15-16H,1-10H3/t28-,29+","m_plus_h":"525.2119","m_plus_na":"547.1938","origin_reference":{"doi":"10.1021/np070045e","pmid":17559265,"authors":"Chen, Jih-Jung; Lin, Wen-Jiou; Liao, Chang-Hui; Shieh, Po-Chuen","title":"Anti-inflammatory benzenoids from Antrodia camphorata","journal":"Journal of Natural Products","year":2007,"volume":"70","issue":"6","pages":"989-992"},"origin_organism":{"id":371,"type":"Fungus","genus":"Antrodia","species":"camphorata","taxon":{"id":1519,"name":"Antrodia","rank":"genus","taxon_db":"mycobank","external_id":"17083","ncbi_id":40415,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1518,"name":"Fomitopsidaceae","rank":"family","taxon_db":"mycobank","external_id":"81772","ncbi_id":1769247}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np070045e","structure_smiles":"CC1=C(C(=CC(=C1OC)OC)OC)C#C[C@@]2([C@](OC(=O)O2)(C)C#CC3=C(C(=C(C=C3OC)OC)OC)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007110"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002341","name":"Phenol ethers","chemont_id":"CHEMONTID:0002341","description":"Aromatic compounds containing an ether group substituted with a benzene ring."},"smiles":"COc1cc(OC)c(C#C[C@@]2(C)OC(=O)O[C@@]2(C)C#Cc2c(OC)cc(OC)c(OC)c2C)c(C)c1OC","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=NJECTZSLZHQUFD-ISILISOKSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},"ancestors":["1,3-dioxolanes","Alkyl aryl ethers","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Anisoles","Benzene and substituted derivatives","Benzenoids","Carbonic acid diesters","Carbonyl compounds","Chemical entities","Dioxolanes","Ethers","Hydrocarbon derivatives","Methoxybenzenes","Organic acids and derivatives","Organic carbonic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenoxy compounds","Toluenes","Ynones"],"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 anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.","substituents":["Phenoxy compound","Anisole","Methoxybenzene","Alkyl aryl ether","Toluene","Monocyclic benzene moiety","Carbonic acid diester","Ynone","Meta-dioxolane","Carbonic acid derivative","Ether","Organoheterocyclic compound","Oxacycle","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Organic oxygen compound","Organic oxide","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},"intermediate_nodes":[],"alternative_parents":[{"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/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/C0001373","name":"Ynones","chemont_id":"CHEMONTID:0001373","description":"Organic compounds containing the ynone functional group, an alpha,beta unsaturated ketone group with the general structure  RC#C-C(=O)R' (R'  not H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001611","name":"Carbonic acid diesters","chemont_id":"CHEMONTID:0001611","description":"Compounds comprising the carbonic acid diester functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001316","name":"1,3-dioxolanes","chemont_id":"CHEMONTID:0001316","description":"Organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3."},{"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/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."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzenes (CHEBI:22712)","methoxybenzene (CHEBI:51683)","toluenes (CHEBI:27024)","aromatic ether (CHEBI:35618)","ynone (CHEBI:51723)","carbonate ester (CHEBI:46722)","dioxolane (CHEBI:39430)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","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)","carbonyl compound (CHEBI:36586)","alpha,beta-unsaturated ketone (CHEBI:51721)","organic acid (CHEBI:64709)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}