{"id":13678,"npaid":"NPA013678","original_name":"6'-hydroxy-3'-methoxy-mitorubrin","mol_formula":"C22H20O8","mol_weight":"412.3940","exact_mass":"412.1158","inchikey":"FZBGUENQZXUQSN-BDNZGDGKSA-N","smiles":"C/C=C/C1=CC2=CC(=O)[C@](C(=O)C2=CO1)(C)OC(=O)C3=C(C(=C(C=C3OC)O)O)C","cluster_id":2705,"node_id":105,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H20O8/c1-5-6-13-7-12-8-17(24)22(3,20(26)14(12)10-29-13)30-21(27)18-11(2)19(25)15(23)9-16(18)28-4/h5-10,23,25H,1-4H3/b6-5+/t22-/m0/s1","m_plus_h":"413.1231","m_plus_na":"435.1050","origin_reference":{"doi":"10.1248/cpb.58.829","pmid":20522994,"authors":"Yamazaki, Hiroyuki; Omura, Satoshi; Tomoda, Hiroshi","title":"6′-hydroxy-3′-methoxy-mitorubrin, a new potentiator of antifungal miconazole activity, produced by Penicillium radicum FKI-3765-2","journal":"Chemical and Pharmaceutical Bulletin","year":2010,"volume":"58","issue":"6","pages":"829-832"},"origin_organism":{"id":4687,"type":"Fungus","genus":"Penicillium","species":"radicum FKI-3765","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1248/cpb.58.829","structure_smiles":"C/C=C/C1=CC2=CC(=O)[C@](C(=O)C2=CO1)(C)OC(=O)C3=C(C(=C(C=C3OC)O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009262"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003477","name":"Azaphilones","chemont_id":"CHEMONTID:0003477","description":"A structurally variable family of fungal polyketide metabolites possessing a highly oxygenated pyranoquinone bicyclic core, usually known as isochromene, and a quaternary carbon center."},"smiles":"COC1=CC(O)=C(O)C(C)=C1C(=O)O[C@@]1(C)C(=O)C=C2C=C(OC=C2C1=O)\\C=C\\C","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=FZBGUENQZXUQSN-BDNZGDGKSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","4-alkoxyphenols","Alkyl aryl ethers","Anisoles","Azaphilones","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Catechols","Chemical entities","Cresols","Cyclic ketones","Cyclohexenones","Ethers","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Ketones","Meta cresols","Methoxybenzenes","Methoxybenzoic acids and derivatives","Methoxyphenols","Monocarboxylic acids and derivatives","O-methoxybenzoic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Ortho cresols","Oxacyclic compounds","Phenol ethers","Phenols","Phenoxy compounds","Pyrans","Toluenes","Vinylogous esters","m-Hydroxybenzoic acid esters","p-Hydroxybenzoic acid alkyl esters","p-Hydroxybenzoic acid 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 azaphilones. These are a structurally variable family of fungal polyketide metabolites possessing a highly oxygenated pyranoquinone bicyclic core, usually known as isochromene, and a quaternary carbon center.","substituents":["Azaphilone","Dihydroxybenzoic acid","P-hydroxybenzoic acid alkyl ester","M-hydroxybenzoic acid ester","P-hydroxybenzoic acid ester","O-methoxybenzoic acid or derivatives","Methoxyphenol","Benzoate ester","4-alkoxyphenol","Benzoic acid or derivatives","Phenoxy compound","Catechol","M-cresol","Benzoyl","O-cresol","Phenol ether","Anisole","Methoxybenzene","Phenol","Toluene","Alkyl aryl ether","Cyclohexenone","1-hydroxy-2-unsubstituted benzenoid","Pyran","Benzenoid","Monocyclic benzene moiety","Vinylogous ester","Cyclic ketone","Carboxylic acid ester","Ketone","Carboxylic acid derivative","Oxacycle","Ether","Carbonyl group","Organooxygen compound","Organic oxygen compound","Hydrocarbon derivative","Organic oxide","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003477","name":"Azaphilones","chemont_id":"CHEMONTID:0003477","description":"A structurally variable family of fungal polyketide metabolites possessing a highly oxygenated pyranoquinone bicyclic core, usually known as isochromene, and a quaternary carbon center."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004702","name":"p-Hydroxybenzoic acid alkyl esters","chemont_id":"CHEMONTID:0004702","description":"Aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004699","name":"m-Hydroxybenzoic acid esters","chemont_id":"CHEMONTID:0004699","description":"Benzoic acid esters where the benzene ring is meta-substituted with a hydroxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002345","name":"O-methoxybenzoic 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containing a monocyclic benzene moiety carrying exactly or one more methoxy groups."},{"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/C0001274","name":"Ortho cresols","chemont_id":"CHEMONTID:0001274","description":"Organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively."},{"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/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/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"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/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/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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzoate ester (CHEBI:36054)","methoxybenzoic acid (CHEBI:25238)","hydroxybenzoic acid (CHEBI:24676)","methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","carbonyl compound (CHEBI:36586)","catechols (CHEBI:33566)","hydroxytoluene (CHEBI:24751)","benzenes (CHEBI:22712)","aromatic ether (CHEBI:35618)","toluenes (CHEBI:27024)","cyclohexenones (CHEBI:48953)","pyrans (CHEBI:26407)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","azaphilone (CHEBI:50941)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzoic acids (CHEBI:22723)","organooxygen compound (CHEBI:36963)","benzenediols (CHEBI:33570)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Azaphilones"],"pathway_results":["Polyketides"],"superclass_results":["Chromanes"]}}