{"id":9453,"npaid":"NPA009453","original_name":"Siphonazole","mol_formula":"C25H25N3O6","mol_weight":"463.4900","exact_mass":"463.1743","inchikey":"PJVVMJIQCNHSKW-RXUIJTJXSA-N","smiles":"CC1=C(N=C(O1)CC(=O)C2=C(OC(=N2)/C=C/C3=CC(=C(C=C3)OC)O)C)C(=O)NC/C=C/C=C","cluster_id":1857,"node_id":1497,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H25N3O6/c1-5-6-7-12-26-25(31)24-16(3)34-22(28-24)14-19(30)23-15(2)33-21(27-23)11-9-17-8-10-20(32-4)18(29)13-17/h5-11,13,29H,1,12,14H2,2-4H3,(H,26,31)/b7-6+,11-9+","m_plus_h":"464.1816","m_plus_na":"486.1635","origin_reference":{"doi":"10.1002/anie.200504525","pmid":16671154,"authors":"Nett, Markus; Erol, Ozlem; Kehraus, Stefan; Köck, Matthias; Krick, Anja; Eguereva, Ekaterina; Neu, Edith; König, Gabriele M","title":"Siphonazole, an unusual metabolite from Herpetosiphon sp","journal":"Angewandte Chemie International Edition","year":2006,"volume":"45","issue":"23","pages":"3863-3867"},"origin_organism":{"id":2037,"type":"Bacterium","genus":"Herpetosiphon","species":"sp.","taxon":{"id":521,"name":"Herpetosiphon","rank":"genus","taxon_db":"lpsn","external_id":"515798","ncbi_id":64,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":514,"name":"Chloroflexi","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":200795},{"id":515,"name":"Chloroflexia","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":32061},{"id":519,"name":"Herpetosiphonales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":189772},{"id":520,"name":"Herpetosiphonaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":189773}]}},"syntheses":["10.1039/b810855b","10.1039/b618160k"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.200504525","structure_smiles":"CC1=C(N=C(O1)CC(=O)C2=C(OC(=N2)/C=C/C3=CC(=C(C=C3)OC)O)C)C(=O)NC/C=C/C=C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001780"},{"external_db_name":"npmrd","external_db_code":"NP0006338"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},"smiles":"COC1=C(O)C=C(\\C=C\\C2=NC(C(=O)CC3=NC(C(=O)NC\\C=C\\C=C)=C(C)O3)=C(C)O2)C=C1","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=PJVVMJIQCNHSKW-RXUIJTJXSA-N","subclass":{"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."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","2,4,5-trisubstituted oxazoles","2-heteroaryl carboxamides","Alkyl aryl ethers","Anisoles","Aryl alkyl ketones","Aryl ketones","Azacyclic compounds","Azoles","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Methoxybenzenes","Methoxyphenols","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxazoles","Phenol ethers","Phenols","Phenoxy compounds","Secondary carboxylic acid amides","Styrenes"],"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 methoxyphenols. 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Oxazole is a five-membered aromatic heterocycle with one  oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004817","name":"2-heteroaryl carboxamides","chemont_id":"CHEMONTID:0004817","description":"Compounds containing a heteroaromatic ring that carries a carboxamide group."},{"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/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"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/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/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/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/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"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/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["styrenes (CHEBI:26799)","benzenes (CHEBI:22712)","oxazole (CHEBI:35790)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","methoxybenzene (CHEBI:51683)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","aromatic ether (CHEBI:35618)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","ether (CHEBI:25698)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}