{"id":18399,"npaid":"NPA018399","original_name":"Chlorophellin B","mol_formula":"C21H10Cl10O6","mol_weight":"712.8350","exact_mass":"707.7363","inchikey":"CPORQNGPHLLMIO-UHFFFAOYSA-N","smiles":"COC1=C(C(=C(C(=C1Cl)OC2=C(C(=C(C(=C2Cl)Cl)OC)Cl)Cl)OC3=C(C(=C(C(=C3Cl)Cl)OC)Cl)Cl)O)Cl","cluster_id":245,"node_id":225,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H10Cl10O6/c1-33-15-4(22)8(26)18(9(27)5(15)23)36-20-13(31)17(35-3)12(30)14(32)21(20)37-19-10(28)6(24)16(34-2)7(25)11(19)29/h32H,1-3H3","m_plus_h":"708.7436","m_plus_na":"730.7255","origin_reference":{"doi":"10.1016/j.bmcl.2008.07.034","pmid":18667308,"authors":"Lee, In-Kyoung; Lee, Jeong-Hyung; Yun, Bong-Sik","title":"Polychlorinated compounds with PPAR-gamma agonistic effect from the medicinal fungus Phellinus ribis","journal":"Bioorganic and Medicinal Chemistry Letters","year":2008,"volume":"18","issue":"16","pages":"4566-4568"},"origin_organism":{"id":1500,"type":"Fungus","genus":"Phellinus","species":"ribis","taxon":{"id":1637,"name":"Phellinus","rank":"genus","taxon_db":"mycobank","external_id":"18246","ncbi_id":40470,"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":1632,"name":"Hymenochaetales","rank":"order","taxon_db":"mycobank","external_id":"90548","ncbi_id":139380},{"id":1633,"name":"Hymenochaetaceae","rank":"family","taxon_db":"mycobank","external_id":"536196","ncbi_id":40424}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.bmcl.2008.07.034","structure_smiles":"COC1=C(C(=C(C(=C1Cl)OC2=C(C(=C(C(=C2Cl)Cl)OC)Cl)Cl)OC3=C(C(=C(C(=C3Cl)Cl)OC)Cl)Cl)O)Cl","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007903"}],"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=C(Cl)C(Cl)=C(OC2=C(O)C(Cl)=C(OC)C(Cl)=C2OC2=C(Cl)C(Cl)=C(OC)C(Cl)=C2Cl)C(Cl)=C1Cl","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=CPORQNGPHLLMIO-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":["Alkyl aryl ethers","Anisoles","Aryl chlorides","Aryl halides","Benzene and substituted derivatives","Benzenoids","Chemical entities","Chlorobenzenes","Chlorophenols","Diarylethers","Dichlorobenzenes","Diphenylethers","Ethers","Halobenzenes","Halophenols","Hydrocarbon derivatives","Methoxybenzenes","Methoxyphenols","O-chlorophenols","Organic compounds","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organooxygen compounds","P-chlorophenols","Phenol ethers","Phenols","Phenoxy compounds"],"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","Methoxyphenol","Anisole","Methoxybenzene","Phenoxy compound","Phenol ether","4-chlorophenol","1,3-dichlorobenzene","4-halophenol","2-halophenol","2-chlorophenol","Chlorobenzene","Phenol","Halobenzene","Alkyl aryl ether","Aryl halide","Aryl chloride","Ether","Organooxygen compound","Hydrocarbon derivative","Organic oxygen compound","Organochloride","Organohalogen compound","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/C0000190","name":"Methoxyphenols","chemont_id":"CHEMONTID:0000190","description":"Compounds containing a methoxy group attached to the benzene ring of a phenol moiety."},{"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/C0002772","name":"P-chlorophenols","chemont_id":"CHEMONTID:0002772","description":"Chlorophenols carrying a iodine at the C4 position of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002771","name":"O-chlorophenols","chemont_id":"CHEMONTID:0002771","description":"Chlorophenols carrying a iodine at the C2 position of the benzene ring."},{"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/C0002564","name":"Dichlorobenzenes","chemont_id":"CHEMONTID:0002564","description":"Compounds containing a benzene with exactly two chlorine atoms attached to it."},{"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/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aromatic ether (CHEBI:35618)","methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","benzenes (CHEBI:22712)","monochlorophenol (CHEBI:38857)","dichlorobenzene (CHEBI:23697)","organochlorine compound (CHEBI:36683)","organic molecule (CHEBI:72695)","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)","halophenol (CHEBI:38856)","chlorophenol (CHEBI:23150)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}