{"id":18510,"npaid":"NPA018510","original_name":"Benzocamphorin A","mol_formula":"C14H14O5","mol_weight":"262.2610","exact_mass":"262.0841","inchikey":"RZGRLJDEIJYNEU-UHFFFAOYSA-N","smiles":"CC1=C(C2=C(C(=C1OC)OC)OCO2)C#CC(=O)C","cluster_id":1253,"node_id":1061,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H14O5/c1-8(15)5-6-10-9(2)11(16-3)13(17-4)14-12(10)18-7-19-14/h7H2,1-4H3","m_plus_h":"263.0914","m_plus_na":"285.0733","origin_reference":{"doi":"10.1016/j.bmc.2010.10.032","pmid":21115251,"authors":"Shi, Li-Shian; Chao, Chih-Hua; Shen, De-Yang; Chan, Hsiu-Hui; Chen, Chou-Hsiung; Liao, Yu-Ren; Wu, Shwu-Jen; Leu, Yann-Lii; Shen, Yuh-Chiang; Kuo, Yao-Haur; Lee, E-Jian; Qian, Keduo; Wu, Tian-Shung; Lee, Kuo-Hsiung","title":"Biologically active constituents from the fruiting body of Taiwanofungus camphoratus","journal":"Bioorganic and Medicinal Chemistry","year":2011,"volume":"19","issue":"1","pages":"677-683"},"origin_organism":{"id":999,"type":"Fungus","genus":"Taiwanofungus","species":"camphoratus","taxon":{"id":1577,"name":"Taiwanofungus","rank":"genus","taxon_db":"mycobank","external_id":"532851","ncbi_id":320360,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.bmc.2010.10.032","structure_smiles":"CC1=C(C2=C(C(=C1OC)OC)OCO2)C#CC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009607"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000296","name":"Benzodioxoles","chemont_id":"CHEMONTID:0000296","description":"Organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms."},"smiles":"COc1c2OCOc2c(C#CC(C)=O)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=RZGRLJDEIJYNEU-UHFFFAOYSA-N","subclass":null,"ancestors":["Acetals","Alkyl aryl ethers","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Anisoles","Benzenoids","Benzodioxoles","Carbonyl compounds","Chemical entities","Ethers","Hydrocarbon derivatives","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers"],"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 benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.","substituents":["Benzodioxole","Anisole","Alkyl aryl ether","Benzenoid","Alpha,beta-unsaturated ketone","Ketone","Oxacycle","Ether","Acetal","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000296","name":"Benzodioxoles","chemont_id":"CHEMONTID:0000296","description":"Organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"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/C0003672","name":"Alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003672","description":"Ketones with the general structure R#CC(=O)R' or R=CC(=O)R', where R=organyl and R'= organyl group."},{"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/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/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","alpha,beta-unsaturated ketone (CHEBI:51721)","ketone (CHEBI:17087)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzodioxoles (CHEBI:38298)","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)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}