{"id":19214,"npaid":"NPA019214","original_name":"8-methoxy-3,5-dimethylisoquinolin-6-ol","mol_formula":"C12H13NO2","mol_weight":"203.2410","exact_mass":"203.0946","inchikey":"UBELMBVSZFQTKZ-UHFFFAOYSA-N","smiles":"CC1=NC=C2C(=C1)C(=C(C=C2OC)O)C","cluster_id":6207,"node_id":204,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H13NO2/c1-7-4-9-8(2)11(14)5-12(15-3)10(9)6-13-7/h4-6,14H,1-3H3","m_plus_h":"204.1019","m_plus_na":"226.0838","origin_reference":{"doi":"10.1021/np4001366","pmid":23713692,"authors":"El-Neketi, Mona; Ebrahim, Weaam; Lin, Wenhan; Gedara, Sahar; Badria, Farid; Saad, Hassan-Elrady A.; Lai, Daowan; Proksch, Peter","title":"Alkaloids and polyketides from Penicillium citrinum, an endophyte isolated from the Moroccan plant Ceratonia siliqua","journal":"Journal of Natural Products","year":2013,"volume":"76","issue":"6","pages":"1099-1104"},"origin_organism":{"id":244,"type":"Fungus","genus":"Penicillium","species":"citrinum","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":"10.1021/np4001366","structure_smiles":"CC1=NC=C2C(=C1)C(=C(C=C2OC)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011805"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002566","name":"Isoquinolines and derivatives","chemont_id":"CHEMONTID:0002566","description":"Aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine."},"smiles":"COc1cc(O)c(C)c2cc(C)ncc12","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=UBELMBVSZFQTKZ-UHFFFAOYSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alkyl aryl ethers","Anisoles","Azacyclic compounds","Benzenoids","Chemical entities","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Isoquinolines and derivatives","Methylpyridines","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Phenol ethers","Phenols","Pyridines and derivatives"],"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 isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.","substituents":["Isoquinoline","Anisole","Phenol ether","Alkyl aryl ether","1-hydroxy-2-unsubstituted benzenoid","Methylpyridine","Phenol","Pyridine","Benzenoid","Heteroaromatic compound","Azacycle","Ether","Organooxygen compound","Organonitrogen compound","Hydrocarbon derivative","Organic nitrogen compound","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002566","name":"Isoquinolines and derivatives","chemont_id":"CHEMONTID:0002566","description":"Aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine."},"intermediate_nodes":[],"alternative_parents":[{"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/C0004152","name":"Methylpyridines","chemont_id":"CHEMONTID:0004152","description":"Organic compounds containing a pyridine ring substituted at one or more positions by a methyl group."},{"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/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/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/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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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":["methoxybenzene (CHEBI:51683)","methylpyridines (CHEBI:25340)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","organic aromatic compound (CHEBI:33659)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","isoquinolines (CHEBI:24922)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","pyridines (CHEBI:26421)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pyridine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Nicotinic acid alkaloids"]}}