{"id":24380,"npaid":"NPA024380","original_name":"Isatropolone B","mol_formula":"C24H24O9","mol_weight":"456.4470","exact_mass":"456.1420","inchikey":"GPTONKSPQNETHU-YTAGPCPYSA-N","smiles":"CCCC(=O)C1=C2C=C(OC3=C2C(=CC(=O)C4=C3O[C@H]5[C@@]4([C@H]([C@@H]([C@H](O5)C)OC)O)O)C1=O)C","cluster_id":7452,"node_id":4578,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H24O9/c1-5-6-13(25)16-11-7-9(2)31-20-15(11)12(18(16)27)8-14(26)17-21(20)33-23-24(17,29)22(28)19(30-4)10(3)32-23/h7-8,10,19,22-23,28-29H,5-6H2,1-4H3/t10-,19-,22+,23+,24-/m1/s1","m_plus_h":"457.1493","m_plus_na":"479.1312","origin_reference":{"doi":"10.1002/anie.201701223","pmid":28371116,"authors":"Cai, Xiaofeng; Shi, Yi-Ming; Pöhlmann, Nicole; Revermann, Ole; Bahner, Isabel; Pidot, Sacha J.; Wesche, Frank; Lackner, Helmut; Büchel, Claudia; Kaiser, Marcel; Richter, Christian; Schwalbe, Harald; Stinear, Timothy P.; Zeeck, Axel; Bode, Helge B.","title":"Structure and Biosynthesis of Isatropolones, Bioactive Amine-Scavenging Fluorescent Natural Products from Streptomyces Gö66","journal":"Angewandte Chemie International Edition","year":2017,"volume":"56","issue":"18","pages":"4945-4949"},"origin_organism":{"id":8581,"type":"Bacterium","genus":"Streptomyces","species":"sp. G√∂66","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.201701223","structure_smiles":"CCCC(=O)C1=C2C=C(OC3=C2C(=CC(=O)C4=C3O[C@H]5[C@@]4([C@H]([C@@H]([C@H](O5)C)OC)O)O)C1=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001622"},{"external_db_name":"npmrd","external_db_code":"NP0016429"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002937","name":"Cycloheptapyrans","chemont_id":"CHEMONTID:0002937","description":"Organic heterocyclic compounds containing a cycloheptane derivative fused to a pyran. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"smiles":"CCCC(=O)C1=C2C=C(C)Oc3c4O[C@@H]5O[C@H](C)[C@@H](OC)[C@H](O)[C@]5(O)c4c(=O)cc(C1=O)c23","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=GPTONKSPQNETHU-YTAGPCPYSA-N","subclass":null,"ancestors":["1,2-diols","Acetals","Alcohols and polyols","Aryl ketones","Azulenes","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Chemical entities","Cyclic olefins","Cycloheptapyrans","Dialkyl ethers","Ethers","Furans","Furopyrans","Hydrocarbon derivatives","Hydrocarbons","Ketones","Monosaccharides","Olefins","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Polyols","Pyrans","Secondary alcohols","Tertiary alcohols","Tropones","Unsaturated hydrocarbons","Vinylogous esters"],"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 cycloheptapyrans. These are organic heterocyclic compounds containing a cycloheptane derivative fused to a pyran. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.","substituents":["Cycloheptapyran","Azulene","Furopyran","Tropone","Aryl ketone","Pyran","Oxane","Monosaccharide","Tertiary alcohol","Vinylogous ester","Furan","1,2-diol","Secondary alcohol","Ketone","Acetal","Oxacycle","Ether","Dialkyl ether","Organooxygen compound","Organic oxide","Carbonyl group","Organic oxygen compound","Alcohol","Hydrocarbon derivative","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002937","name":"Cycloheptapyrans","chemont_id":"CHEMONTID:0002937","description":"Organic heterocyclic compounds containing a cycloheptane derivative fused to a pyran. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000290","name":"Azulenes","chemont_id":"CHEMONTID:0000290","description":"Polycyclic aromatic compounds containing the azulene skeleton, which consists of the cyclopentadiene ring fused to a cycloheptadiene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001818","name":"Furopyrans","chemont_id":"CHEMONTID:0001818","description":"Organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001650","name":"Tropones","chemont_id":"CHEMONTID:0001650","description":"Compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000076","name":"Furans","chemont_id":"CHEMONTID:0000076","description":"Compounds containing a furan ring, which is a five-member aromatic ring with one oxygen atom, four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["azulenes (CHEBI:38096)","furopyran (CHEBI:74927)","cyclic ketone (CHEBI:3992)","aromatic ketone (CHEBI:76224)","pyrans (CHEBI:26407)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","tertiary alcohol (CHEBI:26878)","furans (CHEBI:24129)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","acetal (CHEBI:59769)","organic oxide (CHEBI:25701)","chemical entity (CHEBI:24431)","organic molecule (CHEBI:72695)","hydrocarbon (CHEBI:24632)","olefin (CHEBI:33641)","cyclic olefin (CHEBI:33642)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Tropolones and derivatives (PKS)"],"pathway_results":["Polyketides"],"superclass_results":["Tropolones"]}}