{"id":11259,"npaid":"NPA011259","original_name":"Pseudodeflectusin","mol_formula":"C15H16O4","mol_weight":"260.2890","exact_mass":"260.1049","inchikey":"LSQCSEQTJDZMSO-GLEZIHRCSA-N","smiles":"CC(C)=C1OC2=C(C=CC3=C2[C@@H](O)O[C@H](C)C3)C1=O","cluster_id":4379,"node_id":839,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H16O4/c1-7(2)13-12(16)10-5-4-9-6-8(3)18-15(17)11(9)14(10)19-13/h4-5,8,15,17H,6H2,1-3H3/t8-,15+/m1/s1","m_plus_h":"261.1122","m_plus_na":"283.0941","origin_reference":{"doi":"10.1016/j.bmcl.2004.04.050","pmid":15177469,"authors":"Ogawa, Akitsu; Murakami, Chikako; Kamisuki, Shinji; Kuriyama, Isoko; Yoshida, Hiromi; Sugawara, Fumio; Mizushina, Yoshiyuki","title":"Pseudodeflectusin, a novel isochroman derivative from Aspergillus pseudodeflectus a parasite of the sea weed, Sargassum fusiform, as a selective human cancer cytotoxin","journal":"Bioorganic and Medicinal Chemistry Letters","year":2004,"volume":"14","issue":"13","pages":"3539-3543"},"origin_organism":{"id":4249,"type":"Fungus","genus":"Aspergillus","species":"pseudodeflectus","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/np400460m","structure_smiles":"CC(C)=C1OC2=C(C=CC3=C2[C@@H](O)O[C@H](C)C3)C1=O"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1016/j.bmcl.2004.04.050","structure_smiles":"CC1CC2=C(C(O1)O)C3=C(C=C2)C(=O)C(=C(C)C)O3","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/np400460m","structure_smiles":"CC(C)=C1OC2=C(C=CC3=C2[C@@H](O)O[C@H](C)C3)C1=O","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005371"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"smiles":"CC1CC2=C(C(O)O1)C1=C(C=C2)C(=O)C(O1)=C(C)C","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=LSQCSEQTJDZMSO-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003411","name":"2-benzopyrans","chemont_id":"CHEMONTID:0003411","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position."},"ancestors":["2-benzopyrans","Aryl ketones","Benzenoids","Benzofurans","Benzopyrans","Carbonyl compounds","Chemical entities","Coumarans","Ethers","Hemiacetals","Hydrocarbon derivatives","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds"],"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 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.","substituents":["2-benzopyran","Coumaran","Benzofuran","Aryl ketone","Benzenoid","Ketone","Hemiacetal","Oxacycle","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003411","name":"2-benzopyrans","chemont_id":"CHEMONTID:0003411","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004189","name":"Coumarans","chemont_id":"CHEMONTID:0004189","description":"Compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000301","name":"Benzofurans","chemont_id":"CHEMONTID:0000301","description":"Organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001092","name":"Hemiacetals","chemont_id":"CHEMONTID:0001092","description":"Compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen )."},{"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/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":["1-benzofurans (CHEBI:38830)","benzofurans (CHEBI:35259)","aromatic ketone (CHEBI:76224)","benzenoid aromatic compound (CHEBI:33836)","hemiacetal (CHEBI:5653)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","2-benzopyran (CHEBI:38444)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","ether (CHEBI:25698)","benzopyran (CHEBI:22727)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzofuranoids (PK1310)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Simple aromatic polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Aromatic polyketides"]}}