{"id":11068,"npaid":"NPA011068","original_name":"RES-1214-2","mol_formula":"C17H15ClO8","mol_weight":"382.7520","exact_mass":"382.0455","inchikey":"CAXGJVQIPWBEJY-UHFFFAOYSA-N","smiles":"CC1=CC(=C(C(=C1)OC2=C(C(=C(C=C2C(=O)OC)OC)Cl)O)C(=O)O)O","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H15ClO8/c1-7-4-9(19)12(16(21)22)10(5-7)26-15-8(17(23)25-3)6-11(24-2)13(18)14(15)20/h4-6,19-20H,1-3H3,(H,21,22)","m_plus_h":"383.0528","m_plus_na":"405.0347","origin_reference":{"doi":"10.7164/antibiotics.48.1401","pmid":8557594,"authors":"Ogawa; Ando; Aotani; Shinoda; Tanaka; Tsukuda; Yoshida; Matsuda","title":"RES-1214-1 and -2, novel non-peptidic endothelin type A receptor antagonists produced by Pestalotiopsis sp","journal":"Journal of Antibiotics","year":1995,"volume":"48","issue":"12","pages":"1401-1406"},"origin_organism":{"id":868,"type":"Fungus","genus":"Pestalotiopsis","species":"sp. RE-1214","taxon":{"id":1041,"name":"Pestalotiopsis","rank":"genus","taxon_db":"mycobank","external_id":"9272","ncbi_id":37840,"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":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":1035,"name":"Amphisphaeriales","rank":"order","taxon_db":"mycobank","external_id":"90458","ncbi_id":null},{"id":1036,"name":"Sporocadaceae","rank":"family","taxon_db":"mycobank","external_id":"81408","ncbi_id":1812776}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.48.1401","structure_smiles":"CC1=CC(=C(C(=C1)OC2=C(C(=C(C=C2C(=O)OC)OC)Cl)O)C(=O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000121"},{"external_db_name":"npmrd","external_db_code":"NP0023041"}],"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":"COC(=O)C1=CC(OC)=C(Cl)C(O)=C1OC1=CC(C)=CC(O)=C1C(O)=O","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=CAXGJVQIPWBEJY-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":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","4-halobenzoic acids and derivatives","Alkyl aryl ethers","Anisoles","Aryl chlorides","Aryl halides","Benzene and substituted derivatives","Benzenoids","Benzoic acid esters","Benzoic acids","Benzoic acids and derivatives","Benzoyl derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Chlorobenzenes","Chlorophenols","Cresols","Diarylethers","Dicarboxylic acids and derivatives","Diphenylethers","Ethers","Halobenzenes","Halobenzoic acids and derivatives","Halophenols","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","M-methoxybenzoic acids and derivatives","Meta cresols","Methoxybenzenes","Methoxybenzoic acids and derivatives","Methoxyphenols","Methyl esters","O-chlorophenols","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organooxygen compounds","Phenol ethers","Phenols","Phenoxy compounds","Salicylic acid and derivatives","Salicylic acids","Toluenes","Vinylogous acids","m-Hydroxybenzoic acid esters"],"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","M-hydroxybenzoic acid ester","Diaryl ether","M-methoxybenzoic acid or derivatives","Benzoate ester","Hydroxybenzoic acid","Methoxyphenol","Salicylic acid or derivatives","Salicylic acid","Halobenzoic acid or derivatives","4-halobenzoic acid or derivatives","Benzoic acid or derivatives","Benzoic acid","Anisole","Phenoxy compound","Benzoyl","2-halophenol","M-cresol","Methoxybenzene","2-chlorophenol","Phenol ether","1-hydroxy-4-unsubstituted benzenoid","Alkyl aryl ether","Toluene","Halobenzene","Phenol","Chlorobenzene","1-hydroxy-2-unsubstituted benzenoid","Aryl halide","Aryl chloride","Methyl ester","Vinylogous acid","Carboxylic acid ester","Ether","Carboxylic acid","Carboxylic acid derivative","Organochloride","Organooxygen compound","Organic oxide","Organic oxygen compound","Organohalogen compound","Hydrocarbon derivative","Aromatic homomonocyclic 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group."},{"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/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"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/C0001273","name":"Meta cresols","chemont_id":"CHEMONTID:0001273","description":"Aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively."},{"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/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/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/C0001099","name":"Chlorobenzenes","chemont_id":"CHEMONTID:0001099","description":"Compounds containing one or more chlorine atoms attached to a benzene moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted 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indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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."},{"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/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzoate ester (CHEBI:36054)","aromatic ether (CHEBI:35618)","methoxybenzoic acid (CHEBI:25238)","carbonyl compound (CHEBI:36586)","organohalogen compound (CHEBI:36684)","hydroxybenzoic acid (CHEBI:24676)","methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","benzoic acids (CHEBI:22723)","benzenes (CHEBI:22712)","hydroxytoluene (CHEBI:24751)","monochlorophenol (CHEBI:38857)","toluenes (CHEBI:27024)","organochlorine compound (CHEBI:36683)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxylic ester (CHEBI:33308)","carboxylic acid (CHEBI:33575)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","halophenol (CHEBI:38856)","chlorophenol (CHEBI:23150)","haloarene (CHEBI:50887)","organic acid (CHEBI:64709)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Fungal DPEs"],"pathway_results":["Polyketides"],"superclass_results":["Diphenyl ethers (DPEs)"]}}