{"id":12541,"npaid":"NPA012541","original_name":"Pestalospirane A","mol_formula":"C24H24O6","mol_weight":"408.4500","exact_mass":"408.1573","inchikey":"GWADQOOKXMSEMY-TVKIDPOGSA-N","smiles":"C[C@@H]1[C@@]2(C=CC3=C(CO2)C(=CC=C3)O)O[C@@H]([C@@]4(O1)C=CC5=C(CO4)C(=CC=C5)O)C","cluster_id":3289,"node_id":729,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H24O6/c1-15-23(11-9-17-5-3-7-21(25)19(17)13-27-23)30-16(2)24(29-15)12-10-18-6-4-8-22(26)20(18)14-28-24/h3-12,15-16,25-26H,13-14H2,1-2H3/t15-,16-,23-,24+/m1/s1","m_plus_h":"409.1646","m_plus_na":"431.1465","origin_reference":{"doi":"10.1021/np2005665","pmid":21942847,"authors":"Kesting, Julie R.; Olsen, Lars; Staerk, Dan; Tejesvi, Mysore V.; Kini, Kukkundoor R.; Prakash, Harishchandra S.; Jaroszewski, Jerzy W.","title":"Production of unusual dispiro metabolites in Pestalotiopsis virgatula endophyte cultures: HPLC-SPE-NMR, electronic circular dichroism, and time-dependent density-functional computation study","journal":"Journal of Natural Products","year":2011,"volume":"74","issue":"10","pages":"2206-2215"},"origin_organism":{"id":381,"type":"Fungus","genus":"Pestalotiopsis","species":"virgatula","taxon":{"id":1041,"name":"Pestalotiopsis","rank":"genus","taxon_db":"mycobank","external_id":"9272","ncbi_id":37840,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":1035,"name":"Amphisphaeriales","rank":"order","taxon_db":"mycobank","external_id":"90458","ncbi_id":null},{"id":1036,"name":"Sporocadaceae","rank":"family","taxon_db":"mycobank","external_id":"81408","ncbi_id":1812776}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np2005665","structure_smiles":"C[C@@H]1[C@@]2(C=CC3=C(CO2)C(=CC=C3)O)O[C@@H]([C@@]4(O1)C=CC5=C(CO4)C(=CC=C5)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010352"}],"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":"C[C@H]1O[C@@]2(OCC3=C(C=CC=C3O)C=C2)[C@@H](C)O[C@]11OCC2=C(C=CC=C2O)C=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=GWADQOOKXMSEMY-TVKIDPOGSA-N","subclass":{"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."},"ancestors":["1,4-dioxanes","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acetals","Benzenoids","Chemical entities","Dioxanes","Ethers","Hydrocarbon derivatives","Ketals","Organic compounds","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-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.","substituents":["1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Ketal","Para-dioxane","Oxacycle","Organoheterocyclic compound","Acetal","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004472","name":"Ketals","chemont_id":"CHEMONTID:0004472","description":"Acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals."},{"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/C0001313","name":"1,4-dioxanes","chemont_id":"CHEMONTID:0001313","description":"Organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4."},{"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/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":[{"source":"CHEBI","source_id":"CHEBI:69698","annotations":["phenols"]}],"predicted_chebi_terms":["ketal (CHEBI:59777)","phenols (CHEBI:33853)","dioxanes (CHEBI:46926)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","acetal (CHEBI:59769)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}