{"id":10349,"npaid":"NPA010349","original_name":"Thielavialide E","mol_formula":"C34H40O12","mol_weight":"640.6820","exact_mass":"640.2520","inchikey":"YAQIROOPLDGZNT-MIGVGBRMSA-N","smiles":"C[C@H]1CCC[C@]2(O1)CC\\3=C(CO2)C(=O)[C@](C(=O)/C3=C/4\\C5=C(CO[C@@]6(C5)CCC[C@@H](O6)C)C(=O)[C@](C4=O)(C)OC(=O)C)(C)OC(=O)C","cluster_id":1427,"node_id":1187,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H40O12/c1-17-9-7-11-33(43-17)13-21-23(15-41-33)27(37)31(5,45-19(3)35)29(39)25(21)26-22-14-34(12-8-10-18(2)44-34)42-16-24(22)28(38)32(6,30(26)40)46-20(4)36/h17-18H,7-16H2,1-6H3/b26-25+/t17-,18-,31-,32-,33-,34-/m0/s1","m_plus_h":"641.2593","m_plus_na":"663.2412","origin_reference":{"doi":"10.1021/np500237h","pmid":24882589,"authors":"Wijeratne, E. M. Kithsiri; Espinosa-Artiles, Patricia; Gruener, Raphael; Gunatilaka, A. A. Leslie","title":"Thielavialides A-E, nor -spiro-azaphilones, and a bis-spiro-azaphilone from Thielavia sp. PA0001, An endophytic fungus isolated from aeroponically grown Physalis alkekengi","journal":"Journal of Natural Products","year":2014,"volume":"77","issue":"6","pages":"1467-1472"},"origin_organism":{"id":1806,"type":"Fungus","genus":"Thielavia","species":"sp. PA0001","taxon":{"id":1145,"name":"Thielavia","rank":"genus","taxon_db":"mycobank","external_id":"5450","ncbi_id":35719,"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":1143,"name":"Melanosporales","rank":"order","taxon_db":"mycobank","external_id":"501294","ncbi_id":452228},{"id":1144,"name":"Ceratostomataceae","rank":"family","taxon_db":"mycobank","external_id":"80575","ncbi_id":72984}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np500237h","structure_smiles":"C[C@H]1CCC[C@]2(O1)CC\\3=C(CO2)C(=O)[C@](C(=O)/C3=C/4\\C5=C(CO[C@@]6(C5)CCC[C@@H](O6)C)C(=O)[C@](C4=O)(C)OC(=O)C)(C)OC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0012899"}],"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":"[H][C@]1(C)CCC[C@@]2(CC3=C(CO2)C(=O)[C@](C)(OC(C)=O)C(=O)\\C3=C2/C3=C(CO[C@]4(CCC[C@]([H])(C)O4)C3)C(=O)[C@](C)(OC(C)=O)C2=O)O1","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=YAQIROOPLDGZNT-MIGVGBRMSA-N","subclass":null,"ancestors":["Acetals","Alpha-acyloxy carbonyl compounds","Alpha-acyloxy ketones","Benzopyrans","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Dicarboxylic acids and derivatives","Ethers","Hydrocarbon derivatives","Ketals","Ketones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Pyrans"],"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 benzopyrans. These are 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.","substituents":["Benzopyran","Ketal","Cyclohexenone","Alpha-acyloxy ketone","Pyran","Oxane","Dicarboxylic acid or derivatives","Cyclic ketone","Ketone","Carboxylic acid ester","Oxacycle","Carboxylic acid derivative","Acetal","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aliphatic heteropolycyclic compound"],"direct_parent":{"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."},"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/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003420","name":"Alpha-acyloxy ketones","chemont_id":"CHEMONTID:0003420","description":"Ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["ketal (CHEBI:59777)","cyclohexenones (CHEBI:48953)","ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","lignan (CHEBI:25036)","pyrans (CHEBI:26407)","oxanes (CHEBI:46942)","dicarboxylic acid (CHEBI:35692)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzopyran (CHEBI:22727)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","acetal (CHEBI:59769)","carbonyl compound (CHEBI:36586)","cyclic ketone (CHEBI:3992)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Azaphilones"],"pathway_results":["Polyketides"],"superclass_results":["Chromanes"]}}