{"id":4428,"npaid":"NPA004428","original_name":"Terremide C","mol_formula":"C24H21N3O6","mol_weight":"447.4470","exact_mass":"447.1430","inchikey":"AVVXZSFAPUSQEX-UHFFFAOYSA-N","smiles":"COC1=C(C(=C(C(=C1)C(=O)OC)N2C(=NC3=CC=CC=C3C2=O)C4=CN=CC=C4)OC)OC","cluster_id":2101,"node_id":1680,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H21N3O6/c1-30-18-12-16(24(29)33-4)19(21(32-3)20(18)31-2)27-22(14-8-7-11-25-13-14)26-17-10-6-5-9-15(17)23(27)28/h5-13H,1-4H3","m_plus_h":"448.1503","m_plus_na":"470.1322","origin_reference":{"doi":"10.1021/np300897v","pmid":23806112,"authors":"He, Fei; Bao, Jie; Zhang, Xiao-Yong; Tu, Zheng-Chao; Shi, Yi-Ming; Qi, Shu-Hua","title":"Asperterrestide A, a cytotoxic cyclic tetrapeptide from the marine-derived fungus Aspergillus terreus SCSGAF0162","journal":"Journal of Natural Products","year":2013,"volume":"76","issue":"6","pages":"1182-1186"},"origin_organism":{"id":1024,"type":"Fungus","genus":"Aspergillus","species":"terreus SCSGAF0162","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":"10.1021/np300897v","structure_smiles":"COC1=C(C(=C(C(=C1)C(=O)OC)N2C(=NC3=CC=CC=C3C2=O)C4=CN=CC=C4)OC)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011891"}],"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)C1=CC(OC)=C(OC)C(OC)=C1N1C(=O)C2=CC=CC=C2N=C1C1=CN=CC=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=AVVXZSFAPUSQEX-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":["Alkyl aryl ethers","Aniline and substituted anilines","Anisoles","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","Ethers","Gallic acid and derivatives","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Lactams","M-methoxybenzoic acids and derivatives","Methoxyanilines","Methoxybenzenes","Methoxybenzoic acids and derivatives","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","P-methoxybenzoic acids and derivatives","Phenol ethers","Phenoxy compounds","Pyridines and derivatives","Pyridinylpyrimidines","Pyrimidines and pyrimidine derivatives","Pyrimidones","Quinazolines","Vinylogous amides"],"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. 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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/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/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/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/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/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/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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["trihydroxybenzoic acid (CHEBI:27115)","methoxybenzoic acid (CHEBI:25238)","quinazolines (CHEBI:38530)","benzoate ester (CHEBI:36054)","substituted aniline (CHEBI:48975)","methoxybenzene (CHEBI:51683)","benzenes (CHEBI:22712)","carbonyl compound (CHEBI:36586)","pyrimidone (CHEBI:38337)","aromatic ether (CHEBI:35618)","pyridines (CHEBI:26421)","organic aromatic compound (CHEBI:33659)","enone (CHEBI:51689)","enamine (CHEBI:47989)","carboxylic ester (CHEBI:33308)","lactam (CHEBI:24995)","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)","benzoic acids (CHEBI:22723)","organooxygen compound (CHEBI:36963)","hydroxybenzoic acid (CHEBI:24676)","organic heterocyclic compound (CHEBI:24532)","azaarene (CHEBI:50893)","anilines (CHEBI:22562)","diazines (CHEBI:38313)","pyrimidines (CHEBI:39447)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","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"]}}