{"id":13198,"npaid":"NPA013198","original_name":"Difluostatin A","mol_formula":"C36H22O9","mol_weight":"598.5630","exact_mass":"598.1264","inchikey":"MSLRDZDDYDCKDD-BHQPUTRGSA-N","smiles":"CC1=CC(=C2C(=C1)C(=C(C3=C2C(=O)C4=C3C(=CC=C4)O)O)[C@H]5[C@H]6[C@](O6)(C(=O)C7=CC(=C8C9=C(C=CC=C9O)C(=O)C8=C57)O)C)O","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C36H22O9/c1-12-9-15-23(19(39)10-12)27-28(22-14(31(27)41)6-4-8-18(22)38)33(43)25(15)30-24-16(34(44)36(2)35(30)45-36)11-20(40)26-21-13(32(42)29(24)26)5-3-7-17(21)37/h3-11,30,35,37-40,43H,1-2H3/t30-,35-,36+/m0/s1","m_plus_h":"599.1337","m_plus_na":"621.1156","origin_reference":{"doi":"10.1021/acs.orglett.5b02683","pmid":26465097,"authors":"Yang, Chunfang; Huang, Chunshuai; Zhang, Wenjun; Zhu, Yiguang; Zhang, Changsheng","title":"Heterologous Expression of Fluostatin Gene Cluster Leads to a Bioactive Heterodimer","journal":"Organic Letters","year":2015,"volume":"17","issue":"21","pages":"5324-5327"},"origin_organism":{"id":3339,"type":"Bacterium","genus":"Micromonospora","species":"rosaria SCSIO N160","taxon":{"id":253,"name":"Micromonospora","rank":"genus","taxon_db":"lpsn","external_id":"516092","ncbi_id":1873,"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":246,"name":"Micromonosporales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85008},{"id":247,"name":"Micromonosporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":28056}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.5b02683","structure_smiles":"CC1=CC(=C2C(=C1)C(=C(C3=C2C(=O)C4=C3C(=CC=C4)O)O)[C@H]5[C@H]6[C@](O6)(C(=O)C7=CC(=C8C9=C(C=CC=C9O)C(=O)C8=C57)O)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014790"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000020","name":"Fluorenes","chemont_id":"CHEMONTID:0000020","description":"Compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene."},"smiles":"Cc1cc(O)c2c3C(=O)c4cccc(O)c4-c3c(O)c([C@H]3[C@@H]4O[C@]4(C)C(=O)c4cc(O)c5-c6c(cccc6O)C(=O)c5c34)c2c1","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=MSLRDZDDYDCKDD-BHQPUTRGSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Aryl alkyl ketones","Aryl ketones","Benzenoids","Carbonyl compounds","Chemical entities","Dialkyl ethers","Epoxides","Ethers","Fluorenes","Hydrocarbon derivatives","Ketones","Naphthalenes","Naphthols and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Polyols","Tetralins"],"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 fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.","substituents":["Fluorene","2-naphthol","1-naphthol","Naphthalene","Tetralin","Aryl alkyl ketone","Aryl ketone","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Ketone","Dialkyl ether","Oxirane","Ether","Oxacycle","Organoheterocyclic compound","Polyol","Hydrocarbon derivative","Organic oxygen compound","Organooxygen compound","Organic oxide","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000020","name":"Fluorenes","chemont_id":"CHEMONTID:0000020","description":"Compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002441","name":"Naphthols and derivatives","chemont_id":"CHEMONTID:0002441","description":"Naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000048","name":"Tetralins","chemont_id":"CHEMONTID:0000048","description":"Polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"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/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":["naphthols (CHEBI:25392)","tetralins (CHEBI:36786)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","fluorenes (CHEBI:24059)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","naphthalenes (CHEBI:25477)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Angucyclines"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}