{"id":19496,"npaid":"NPA019496","original_name":"Geopyxin D","mol_formula":"C20H28O5","mol_weight":"348.4390","exact_mass":"348.1937","inchikey":"BSPNTRYRRCCKFJ-UCWNZCKUSA-N","smiles":"C[C@@]12CCC[C@@]([C@H]1C[C@@H]([C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)O)(C)C(=O)O","cluster_id":508,"node_id":456,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H28O5/c1-10-11-7-12(21)15-18(2)5-4-6-19(3,17(24)25)13(18)8-14(22)20(15,9-11)16(10)23/h11-15,21-22H,1,4-9H2,2-3H3,(H,24,25)/t11-,12+,13+,14+,15+,18-,19-,20+/m1/s1","m_plus_h":"349.2010","m_plus_na":"371.1829","origin_reference":{"doi":"10.1021/np200769q","pmid":22264149,"authors":"Wijeratne, E. M. Kithsiri; Bashyal, Bharat P.; Liu, Manping X.; Rocha, Danilo D.; Gunaherath, G. M. Kamal B.; U'Ren, Jana M.; Gunatilaka, Malkanthi K.; Arnold, A. Elizabeth; Whitesell, Luke; Gunatilaka, A. A. Leslie","title":"Geopyxins A-E, ent -Kaurane diterpenoids from endolichenic fungal strains Geopyxis aff. majalis and Geopyxis sp. AZ0066: Structure-activity relationships of geopyxins and their analogues(1)","journal":"Journal of Natural Products","year":2012,"volume":"75","issue":"3","pages":"361-369"},"origin_organism":{"id":575,"type":"Fungus","genus":"Geopyxis","species":"aff. majalis","taxon":{"id":1273,"name":"Geopyxis","rank":"genus","taxon_db":"mycobank","external_id":"2053","ncbi_id":49968,"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":1269,"name":"Pezizomycetes","rank":"class","taxon_db":"mycobank","external_id":"501493","ncbi_id":147549},{"id":1270,"name":"Pezizales","rank":"order","taxon_db":"mycobank","external_id":"90494","ncbi_id":5185},{"id":1271,"name":"Pyronemataceae","rank":"family","taxon_db":"mycobank","external_id":"81322","ncbi_id":110846}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np200769q","structure_smiles":"C[C@@]12CCC[C@@]([C@H]1C[C@@H]([C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)O)(C)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010571"}],"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":"C[C@@]12CCC[C@](C)([C@H]1C[C@H](O)[C@@]13C[C@@H](C[C@H](O)[C@@H]21)C(=C)C3=O)C(O)=O","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=BSPNTRYRRCCKFJ-UCWNZCKUSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},"ancestors":["Alcohols and polyols","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Diterpenoids","Hydrocarbon derivatives","Kaurane diterpenoids","Ketones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Secondary alcohols"],"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 kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D.","substituents":["Kaurane diterpenoid","Cyclic alcohol","Secondary alcohol","Ketone","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003782","name":"Kaurane diterpenoids","chemont_id":"CHEMONTID:0003782","description":"Diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D."},"intermediate_nodes":[],"alternative_parents":[{"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/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["secondary alcohol (CHEBI:35681)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","kaurane diterpenoid (CHEBI:53666)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","diterpenoid (CHEBI:23849)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Kaurane and phyllocladane diterpenoids (PR010413)","Prenol Lipids (PR)","C20 isoprenoids (diterpenes) (PR0104)"]},"npclassifier":{"isglycoside":false,"class_results":["Kaurane and Phyllocladane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}