{"id":3902,"npaid":"NPA003902","original_name":"Terremide B","mol_formula":"C21H15N3O4","mol_weight":"373.3680","exact_mass":"373.1063","inchikey":"HFCODQQUOYPYRJ-UHFFFAOYSA-N","smiles":"COC(=O)C1=C(C(=CC=C1)O)N2C(=NC3=CC=CC=C3C2=O)C4=CN=CC=C4","cluster_id":2101,"node_id":1680,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H15N3O4/c1-28-21(27)15-8-4-10-17(25)18(15)24-19(13-6-5-11-22-12-13)23-16-9-3-2-7-14(16)20(24)26/h2-12,25H,1H3","m_plus_h":"374.1136","m_plus_na":"396.0955","origin_reference":{"doi":"10.3390/md9081368","pmid":21892351,"authors":"Wang, Yi; Zheng, Jinkai; Liu, Peipei; Wang, Wei; Zhu, Weiming","title":"Three New Compounds from Aspergillus terreus PT06-2 Grown in a High Salt Medium","journal":"Marine Drugs","year":2011,"volume":"9","issue":"8","pages":"1368-1378"},"origin_organism":{"id":2290,"type":"Fungus","genus":"Aspergillus","species":"terreus PT06-2","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":"10.3390/md9081368","structure_smiles":"COC(=O)C1=C(C(=CC=C1)O)N2C(=NC3=CC=CC=C3C2=O)C4=CN=CC=C4","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010286"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001346","name":"Diazines","chemont_id":"CHEMONTID:0001346","description":"Organic compounds containing a five-member heterocyclic compound with five nitrogen atoms, and two nitrogen atoms at positions 1 and 2 (Pyridazines), 1 and 3 (Pyrimidines), or 1 and 4 (Pyrazines)."},"smiles":"COC(=O)c1cccc(O)c1-n1c(nc2ccccc2c1=O)-c1cccnc1","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=HFCODQQUOYPYRJ-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000075","name":"Pyrimidines and pyrimidine derivatives","chemont_id":"CHEMONTID:0000075","description":"Compounds containing a pyrimidne ring, which is a six-member aromatic heterocycle which consists of two nitrogen atoms (at positions 1 and 3) and four carbon atoms."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Benzodiazines","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Diazanaphthalenes","Diazines","Heteroaromatic compounds","Hydrocarbon derivatives","Lactams","Methyl esters","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenols","Pyridines and derivatives","Pyridinylpyrimidines","Pyrimidines and pyrimidine derivatives","Pyrimidones","Quinazolines","Vinylogous amides","m-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 pyridinylpyrimidines. These are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.","substituents":["Pyridinylpyrimidine","M-hydroxybenzoic acid ester","Diazanaphthalene","Quinazoline","Benzoate ester","Benzoic acid or derivatives","Benzoyl","Pyrimidone","1-hydroxy-4-unsubstituted benzenoid","Phenol","1-hydroxy-2-unsubstituted benzenoid","Benzenoid","Pyridine","Monocyclic benzene moiety","Vinylogous amide","Heteroaromatic compound","Methyl ester","Carboxylic acid ester","Lactam","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Azacycle","Organooxygen compound","Organonitrogen compound","Organic nitrogen compound","Organic oxide","Organopnictogen compound","Organic oxygen compound","Hydrocarbon derivative","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000342","name":"Pyridinylpyrimidines","chemont_id":"CHEMONTID:0000342","description":"Compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond."},"intermediate_nodes":[],"alternative_parents":[{"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/C0000485","name":"Quinazolines","chemont_id":"CHEMONTID:0000485","description":"Compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"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/C0000291","name":"Pyrimidones","chemont_id":"CHEMONTID:0000291","description":"Compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions."},{"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/C0000089","name":"Pyridines and derivatives","chemont_id":"CHEMONTID:0000089","description":"Compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"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/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/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/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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/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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzoate ester (CHEBI:36054)","quinazolines (CHEBI:38530)","carbonyl compound (CHEBI:36586)","phenols (CHEBI:33853)","pyrimidone (CHEBI:38337)","pyridines (CHEBI:26421)","enone (CHEBI:51689)","enamine (CHEBI:47989)","organic aromatic compound (CHEBI:33659)","carboxylic ester (CHEBI:33308)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","organic molecule (CHEBI:72695)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","organic heterocyclic compound (CHEBI:24532)","azaarene (CHEBI:50893)","diazines (CHEBI:38313)","pyrimidines (CHEBI:39447)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pyridine alkaloids","Quinazoline alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Anthranilic acid alkaloids","Nicotinic acid alkaloids"]}}