{"id":11998,"npaid":"NPA011998","original_name":"Asperjinone","mol_formula":"C22H20O6","mol_weight":"380.3960","exact_mass":"380.1260","inchikey":"NESQQMMROWJYSV-UHFFFAOYSA-N","smiles":"CC1(C)OC2=C(C=C(CC3=C(C4=CC=C(O)C=C4)C(=O)OC3=O)C=C2)CC1O","cluster_id":710,"node_id":621,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H20O6/c1-22(2)18(24)11-14-9-12(3-8-17(14)28-22)10-16-19(21(26)27-20(16)25)13-4-6-15(23)7-5-13/h3-9,18,23-24H,10-11H2,1-2H3","m_plus_h":"381.1333","m_plus_na":"403.1152","origin_reference":{"doi":"10.1021/np200866z","pmid":22360613,"authors":"Liao, Wen-Ying; Shen, Chia-Ning; Lin, Li-Hua; Yang, Yu-Liang; Han, Hsin-Ying; Chen, Jing-Wei; Kuo, Sheng-Chu; Wu, Shih-Hsiung; Liaw, Chih-Chuang","title":"Asperjinone, a nor-neolignan, and terrein, a suppressor of ABCG2-expressing breast cancer cells, from thermophilic Aspergillus terreus","journal":"Journal of Natural Products","year":2012,"volume":"75","issue":"4","pages":"630-635"},"origin_organism":{"id":406,"type":"Fungus","genus":"Aspergillus","species":"terreus","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":[{"reference_doi":"10.1021/np300218g","structure_smiles":"CC1(C)OC2=C(C=C(CC3=C(C4=CC=C(O)C=C4)C(=O)OC3=O)C=C2)CC1O"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1021/np200866z","structure_smiles":"CC1(C(O1)CC2=C(C=CC(=C2)CC3=C(C(=O)OC3=O)C4=CC=C(C=C4)O)O)C","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/np300218g","structure_smiles":"CC1(C)OC2=C(C=C(CC3=C(C4=CC=C(O)C=C4)C(=O)OC3=O)C=C2)CC1O","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010658"}],"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":"CC1(C)OC1CC1=C(O)C=CC(CC2=C(C(=O)OC2=O)C2=CC=C(O)C=C2)=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=CKIQGFVEMXGQMC-UHFFFAOYSA-N","subclass":{"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."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Benzene and substituted derivatives","Benzenoids","Butenolides","Carbonyl compounds","Carboxylic acid anhydrides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dicarboxylic acids and derivatives","Dihydrofurans","Epoxides","Ethers","Furanones","Hydrocarbon derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols"],"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 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.","substituents":["1-hydroxy-2-unsubstituted benzenoid","Monocyclic benzene moiety","2-furanone","Dicarboxylic acid or derivatives","Carboxylic acid anhydride","Dihydrofuran","Carboxylic acid derivative","Dialkyl ether","Oxacycle","Organoheterocyclic compound","Oxirane","Ether","Organic oxygen compound","Organic oxide","Carbonyl group","Hydrocarbon derivative","Organooxygen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002223","name":"Butenolides","chemont_id":"CHEMONTID:0002223","description":"Dihydrofurans with a carbonyl group at the C2 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001240","name":"Carboxylic acid anhydrides","chemont_id":"CHEMONTID:0001240","description":"Carboxylic acid derivatives two carbonyl groups where the carbon atoms are both linked to the same oxygen atom."},{"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/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dicarboxylic acid (CHEBI:35692)","butenolide (CHEBI:50523)","benzenes (CHEBI:22712)","carboxylic anhydride (CHEBI:35873)","oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","phenols (CHEBI:33853)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organic heterocyclic compound (CHEBI:24532)","dihydrofuran (CHEBI:51659)","oxolanes (CHEBI:26912)","benzenoid aromatic compound (CHEBI:33836)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","furans (CHEBI:24129)","cyclic ketone (CHEBI:3992)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["Pulvinones"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Diazotetronic acids and derivatives"]}}