{"id":15659,"npaid":"NPA015659","original_name":"Diaporthein A","mol_formula":"C20H30O6","mol_weight":"366.4540","exact_mass":"366.2042","inchikey":"NKAJJQQELXJQCL-JOBDBGCSSA-N","smiles":"C[C@@]1(C[C@H]([C@]2(C(=C1)C(C3([C@@]4([C@@]2(CCCC4(C)C)CO3)O)O)O)O)O)C=C","cluster_id":4233,"node_id":148,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H30O6/c1-5-16(4)9-12-14(22)19(24)20(25)15(2,3)7-6-8-17(20,11-26-19)18(12,23)13(21)10-16/h5,9,13-14,21-25H,1,6-8,10-11H2,2-4H3/t13-,14?,16-,17+,18+,19?,20-/m1/s1","m_plus_h":"367.2115","m_plus_na":"389.1934","origin_reference":{"doi":"10.1016/s0960-894x(03)00111-2","pmid":12657257,"authors":"Dettrakul, Suppamit; Kittakoop, Prasat; Isaka, Masahiko; Nopichai, Sombat; Suyarnsestakorn, Chotika; Tanticharoen, Morakot; Thebtaranonth, Yodhathai","title":"Antimycobacterial pimarane diterpenes from the Fungus Diaporthe sp","journal":"Bioorganic and Medicinal Chemistry Letters","year":2003,"volume":"13","issue":"7","pages":"1253-1255"},"origin_organism":{"id":4755,"type":"Fungus","genus":"Diaporthe","species":"sp. BCC 6140","taxon":{"id":1088,"name":"Diaporthe","rank":"genus","taxon_db":"mycobank","external_id":"1497","ncbi_id":36922,"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":1074,"name":"Diaporthales","rank":"order","taxon_db":"mycobank","external_id":"90468","ncbi_id":5114},{"id":1087,"name":"Diaporthaceae","rank":"family","taxon_db":"mycobank","external_id":"80691","ncbi_id":767018}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0960-894x(03)00111-2","structure_smiles":"C[C@@]1(C[C@H]([C@]2(C(=C1)C(C3([C@@]4([C@@]2(CCCC4(C)C)CO3)O)O)O)O)O)C=C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004551"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001729","name":"Oxepanes","chemont_id":"CHEMONTID:0001729","description":"Compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms."},"smiles":"CC1(C)CCC[C@]23COC(O)(C(O)C4=C[C@](C)(C[C@@H](O)[C@]24O)C=C)[C@@]13O","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=NKAJJQQELXJQCL-JOBDBGCSSA-N","subclass":null,"ancestors":["Alcohols and polyols","Chemical entities","Cyclic alcohols and derivatives","Ethers","Hemiacetals","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxepanes","Polyols","Secondary alcohols","Tertiary alcohols","Tetrahydrofurans"],"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 oxepanes. These are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.","substituents":["Oxepane","Tetrahydrofuran","Tertiary alcohol","Cyclic alcohol","Secondary alcohol","Hemiacetal","Oxacycle","Polyol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001729","name":"Oxepanes","chemont_id":"CHEMONTID:0001729","description":"Compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["oxolanes (CHEBI:26912)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","hemiacetal (CHEBI:5653)","organic hydroxy compound (CHEBI:33822)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","alcohol (CHEBI:30879)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Pimarane and Isopimarane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}