{"id":9527,"npaid":"NPA009527","original_name":"Ganocin B","mol_formula":"C20H22O3","mol_weight":"310.3930","exact_mass":"310.1569","inchikey":"BHISOVHYFGGJLO-NSISKUIASA-N","smiles":"CC(=C)[C@H]1CC[C@@]2([C@]13CCC(=O)C=C3C4=C(O2)C=CC(=C4)O)C","cluster_id":3937,"node_id":2820,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H22O3/c1-12(2)16-7-8-19(3)20(16)9-6-14(22)11-17(20)15-10-13(21)4-5-18(15)23-19/h4-5,10-11,16,21H,1,6-9H2,2-3H3/t16-,19-,20-/m1/s1","m_plus_h":"311.1642","m_plus_na":"333.1461","origin_reference":{"doi":"10.1021/ol5023189","pmid":25192355,"authors":"Peng, Xing-Rong; Liu, Jie-Qing; Wan, Luo-Sheng; Li, Xiao-Nian; Yan, Yu-Xin; Qiu, Ming-Hua","title":"Four new polycyclic meroterpenoids from Ganoderma cochlear","journal":"Organic Letters","year":2014,"volume":"16","issue":"20","pages":"5262-5265"},"origin_organism":{"id":879,"type":"Fungus","genus":"Ganoderma","species":"cochlear","taxon":{"id":1515,"name":"Ganoderma","rank":"genus","taxon_db":"mycobank","external_id":"17639","ncbi_id":5314,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1512,"name":"Ganodermataceae","rank":"family","taxon_db":"mycobank","external_id":"80782","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ol5023189","structure_smiles":"CC(=C)[C@H]1CC[C@@]2([C@]13CCC(=O)C=C3C4=C(O2)C=CC(=C4)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013247"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"[H][C@@]1(CC[C@@]2(C)OC3=C(C=C(O)C=C3)C3=CC(=O)CC[C@]123)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=BHISOVHYFGGJLO-NSISKUIASA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001549","name":"Monoterpenoids","chemont_id":"CHEMONTID:0001549","description":"Compounds containing a chain of two isoprene units."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","Alkyl aryl ethers","Aromatic monoterpenoids","Benzenoids","Benzopyrans","Carbonyl compounds","Chemical entities","Cyclic ketones","Cyclohexenones","Ethers","Hydrocarbon derivatives","Iridoids and derivatives","Ketones","Lipids and lipid-like molecules","Monoterpenoids","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Prenol lipids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.","substituents":["1-benzopyran","11-noriridane monoterpenoid","Benzopyran","Chromane","Aromatic monoterpenoid","1-hydroxy-2-unsubstituted benzenoid","Cyclohexenone","Alkyl aryl ether","Benzenoid","Cyclic ketone","Ketone","Oxacycle","Organoheterocyclic compound","Ether","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001565","name":"Iridoids and derivatives","chemont_id":"CHEMONTID:0001565","description":"Monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000051","name":"Aromatic monoterpenoids","chemont_id":"CHEMONTID:0000051","description":"Monoterpenoids containing at least one aromatic ring."},{"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/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/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"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/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":["monoterpenoid (CHEBI:25409)","1-benzopyran (CHEBI:38443)","cyclohexenones (CHEBI:48953)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","iridoid monoterpenoid (CHEBI:50563)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","ether (CHEBI:25698)","benzenoid aromatic compound (CHEBI:33836)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C10 isoprenoids (monoterpenes) (PR0102)","Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids (PR010207)","Prenol Lipids (PR)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Merosesquiterpenoids","Meroterpenoids with bridged ring"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}