{"id":11809,"npaid":"NPA011809","original_name":"5-methyl-8-(3-methylbut-2-enyl) furanocoumarin","mol_formula":"C17H16O3","mol_weight":"268.3120","exact_mass":"268.1099","inchikey":"XWLUVSYTCOKRQM-UHFFFAOYSA-N","smiles":"CC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)CC=C(C)C","cluster_id":4519,"node_id":3307,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H16O3/c1-10(2)4-5-14-16-13(8-9-19-16)11(3)12-6-7-15(18)20-17(12)14/h4,6-9H,5H2,1-3H3","m_plus_h":"269.1172","m_plus_na":"291.0991","origin_reference":{"doi":"10.1080/14786419.2011.569502","pmid":21972976,"authors":"Huang, Zhongjing; Yang, Jianxiang; Cai, Xiaoling; She, Zhigang; Lin, Yongcheng","title":"A new furanocoumarin from the mangrove endophytic fungus Penicillium sp. (ZH16)","journal":"Natural Product Research","year":2012,"volume":"26","issue":"14","pages":"1291-1295"},"origin_organism":{"id":4358,"type":"Fungus","genus":"Penicillium","species":"sp. ZH16","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":"10.1080/14786419.2011.569502","structure_smiles":"CC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)CC=C(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010383"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000145","name":"Coumarins and derivatives","chemont_id":"CHEMONTID:0000145","description":"Polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one)."},"smiles":"CC(C)=CCc1c2occc2c(C)c2ccc(=O)oc12","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=XWLUVSYTCOKRQM-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000358","name":"Furanocoumarins","chemont_id":"CHEMONTID:0000358","description":"Polycyclic aromatic compounds containing a furan ring fused to a coumarin moiety."},"ancestors":["1-benzopyrans","Benzenoids","Benzofurans","Benzopyrans","Chemical entities","Coumarins and derivatives","Furanocoumarins","Furans","Heteroaromatic compounds","Hydrocarbon derivatives","Lactones","Linear furanocoumarins","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenylpropanoids and polyketides","Psoralens","Pyranones and derivatives","Pyrans"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.","substituents":["Psoralen","Benzopyran","1-benzopyran","Benzofuran","Pyranone","Benzenoid","Pyran","Furan","Heteroaromatic compound","Lactone","Oxacycle","Organoheterocyclic compound","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000202","name":"Psoralens","chemont_id":"CHEMONTID:0000202","description":"Organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002569","name":"Linear furanocoumarins","chemont_id":"CHEMONTID:0002569","description":"Furanocoumarins, with a structure characterized by a furan ring linearly fused to a coumarin."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","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 1-position."},{"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/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},{"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/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/C0000076","name":"Furans","chemont_id":"CHEMONTID:0000076","description":"Compounds containing a furan ring, which is a five-member aromatic ring with one oxygen atom, four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"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/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/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-benzopyran (CHEBI:38443)","benzofurans (CHEBI:35259)","pyranone (CHEBI:37963)","benzenoid aromatic compound (CHEBI:33836)","organic aromatic compound (CHEBI:33659)","furans (CHEBI:24129)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","organooxygen compound (CHEBI:36963)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","psoralens (CHEBI:26369)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","pyrans (CHEBI:26407)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","coumarins (CHEBI:23403)","furanocoumarin (CHEBI:24128)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzofuranoids (PK1310)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Furocoumarins","Simple coumarins"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Coumarins"]}}