{"id":3624,"npaid":"NPA003624","original_name":"WS 79089B","mol_formula":"C27H22O10","mol_weight":"506.4630","exact_mass":"506.1213","inchikey":"XBWMJMIOZSMYBR-UHFFFAOYSA-N","smiles":"CC(CC1=C(C(=C2C(=C1)CC(C3=C2C(=C4C(=C3OC)C(=O)C5=C(C4=O)C=CC=C5O)O)O)O)C(=O)O)O","cluster_id":1986,"node_id":390,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H22O10/c1-9(28)6-10-7-11-8-14(30)18-19(15(11)23(32)16(10)27(35)36)25(34)20-21(26(18)37-2)24(33)17-12(22(20)31)4-3-5-13(17)29/h3-5,7,9,14,28-30,32,34H,6,8H2,1-2H3,(H,35,36)","m_plus_h":"507.1286","m_plus_na":"529.1105","origin_reference":{"doi":"10.7164/antibiotics.47.619","pmid":8040066,"authors":"Tsurumi; Ohhata; Iwamoto; Shigematsu; Sakamoto; Nishikawa; Kiyoto; Okuhara","title":"WS79089A, B and C, new endothelin converting enzyme inhibitors isolated from Streptosporangium roseum. NO. 79089: Taxonomy, fermentation, isolation, physico-chemical properties and biological activities","journal":"Journal of Antibiotics","year":1994,"volume":"47","issue":"6","pages":"619-630"},"origin_organism":{"id":2188,"type":"Bacterium","genus":"Streptosporangium","species":"roseum. NO. 79089","taxon":{"id":214,"name":"Streptosporangium","rank":"genus","taxon_db":"lpsn","external_id":"516692","ncbi_id":2000,"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":205,"name":"Streptosporangiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85012},{"id":206,"name":"Streptosporangiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2004}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.47.619","structure_smiles":"CC(CC1=C(C(=C2C(=C1)CC(C3=C2C(=C4C(=C3OC)C(=O)C5=C(C4=O)C=CC=C5O)O)O)O)C(=O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002732"},{"external_db_name":"npmrd","external_db_code":"NP0022652"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000022","name":"Naphthacenes","chemont_id":"CHEMONTID:0000022","description":"Compounds containing a naphthacene moiety, which is a polyaromatic hydrocarbon made of four linearly fused benzene rings."},"smiles":"COc1c2C(O)Cc3cc(CC(C)O)c(C(O)=O)c(O)c3-c2c(O)c2C(=O)c3cccc(O)c3C(=O)c12","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=XBWMJMIOZSMYBR-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000155","name":"Tetracenequinones","chemont_id":"CHEMONTID:0000155","description":"Polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Alkyl aryl ethers","Anisoles","Anthracenes","Anthraquinones","Aryl ketones","Benzene and substituted derivatives","Benzenoids","Benzoic acids and derivatives","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Ethers","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Ketones","Monocarboxylic acids and derivatives","Naphthacenes","Naphthalenecarboxylic acids","Naphthalenecarboxylic acids and derivatives","Naphthalenes","Naphthols and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenanthrenes and derivatives","Phenol ethers","Phenols","Polyols","Salicylic acid and derivatives","Secondary alcohols","Tetracenequinones","Vinylogous acids"],"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 tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.","substituents":["Tetracenequinone","9,10-anthraquinone","1,4-anthraquinone","Anthracene","Phenanthrene","2-naphthalenecarboxylic acid","2-naphthalenecarboxylic acid or derivatives","1-naphthol","Salicylic acid or derivatives","Hydroxybenzoic acid","Aryl ketone","Anisole","Alkyl aryl ether","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Vinylogous acid","Secondary alcohol","Ketone","Polyol","Monocarboxylic acid or derivatives","Ether","Carboxylic acid","Carboxylic acid derivative","Hydrocarbon derivative","Organic oxygen compound","Alcohol","Organooxygen compound","Organic oxide","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000155","name":"Tetracenequinones","chemont_id":"CHEMONTID:0000155","description":"Polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000151","name":"Anthraquinones","chemont_id":"CHEMONTID:0000151","description":"Organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000025","name":"Phenanthrenes and derivatives","chemont_id":"CHEMONTID:0000025","description":"Polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002421","name":"Naphthalenecarboxylic acids","chemont_id":"CHEMONTID:0002421","description":"Compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring."},{"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/C0000487","name":"Salicylic acid and derivatives","chemont_id":"CHEMONTID:0000487","description":"Compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof."},{"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/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"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/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/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/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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/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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["anthraquinone (CHEBI:22580)","phenanthrenes (CHEBI:25961)","naphthoic acid (CHEBI:25483)","naphthols (CHEBI:25392)","carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","aromatic ketone (CHEBI:76224)","methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","aromatic ether (CHEBI:35618)","enone (CHEBI:51689)","enol (CHEBI:33823)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","quinone (CHEBI:36141)","tetracenes (CHEBI:51270)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","anthracenes (CHEBI:46955)","naphthalenes (CHEBI:25477)","hydroxybenzoic acid (CHEBI:24676)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","ether (CHEBI:25698)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pradimicins"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}