{"id":11344,"npaid":"NPA011344","original_name":"2-methyl-fervenulone","mol_formula":"C7H9N5O2","mol_weight":"195.1820","exact_mass":"195.0756","inchikey":"CWZRWYWOEQSMAI-UHFFFAOYSA-N","smiles":"CN1C2=NC(=O)N(N=C2N(C1=O)C)C","cluster_id":4395,"node_id":3231,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C7H9N5O2/c1-10-4-5(11(2)7(10)14)9-12(3)6(13)8-4/h1-3H3","m_plus_h":"196.0829","m_plus_na":"218.0648","origin_reference":{"doi":"10.1021/np000293+","pmid":11141106,"authors":"Wang, H; Lim, K L; Yeo, S L; Xu, X; Sim, M M; Ting, A E; Wang, Y; Yee, S; Tan, Y H; Pallen, C J","title":"Isolation of a novel protein tyrosine phosphatase inhibitor, 2-methyl-fervenulone, and its precursors from Streptomyces","journal":"Journal of Natural Products","year":2000,"volume":"63","issue":"12","pages":"1641-1646"},"origin_organism":{"id":3677,"type":"Bacterium","genus":"Streptomyces","species":"sp. IM 2096","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"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":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np000293+","structure_smiles":"CN1C2=NC(=O)N(N=C2N(C1=O)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003586"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000098","name":"Triazines","chemont_id":"CHEMONTID:0000098","description":"Compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms."},"smiles":"CN1C(=O)N(C)C2=NC(=O)N(C)N=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=CWZRWYWOEQSMAI-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004107","name":"1,2,4-triazines","chemont_id":"CHEMONTID:0004107","description":"Compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 2, and 4."},"ancestors":["1,2,4-triazines","Azacyclic compounds","Azoles","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Imidazoles","N-substituted imidazoles","Organic acids and derivatives","Organic carbonic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Substituted imidazoles","Triazines","Ureas"],"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 1,2,4-triazines. These are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 2, and 4.","substituents":["1,2,4-triazine","N-substituted imidazole","Heteroaromatic compound","Imidazole","Azole","Urea","Azacycle","Organic nitrogen compound","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004107","name":"1,2,4-triazines","chemont_id":"CHEMONTID:0004107","description":"Compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 2, and 4."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002311","name":"N-substituted imidazoles","chemont_id":"CHEMONTID:0002311","description":"Heterocyclic compounds containing an imidazole ring substituted at position 1."},{"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/C0000517","name":"Ureas","chemont_id":"CHEMONTID:0000517","description":"Compounds containing two amine groups joined by a carbonyl (C=O) functional group."},{"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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["imidazoles (CHEBI:24780)","organic aromatic compound (CHEBI:33659)","ureas (CHEBI:47857)","organonitrogen heterocyclic compound (CHEBI:38101)","organooxygen compound (CHEBI:36963)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","1,2,4-triazines (CHEBI:39410)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)","triazines (CHEBI:38102)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Purine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Pseudoalkaloids (transamidation)"]}}