{"id":11179,"npaid":"NPA011179","original_name":"19-hydroxylabda-8(17)-en-16,15-olide","mol_formula":"C20H32O3","mol_weight":"320.4730","exact_mass":"320.2351","inchikey":"UVPWMWNBXKSSAA-XXLBNXLCSA-N","smiles":"C[C@@]1(CCC[C@]2([C@H]1CCC(=C)[C@@H]2CCC3CCOC3=O)C)CO","cluster_id":246,"node_id":226,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H32O3/c1-14-5-8-17-19(2,13-21)10-4-11-20(17,3)16(14)7-6-15-9-12-23-18(15)22/h15-17,21H,1,4-13H2,2-3H3/t15?,16-,17-,19+,20+/m0/s1","m_plus_h":"321.2424","m_plus_na":"343.2243","origin_reference":{"doi":"10.1021/np0581263","pmid":16643055,"authors":"Chen, Cheng-Chi; Shiao, Young-Ji; Lin, Ruei-Da; Shao, Yi-Yuan; Lai, Min-Nan; Lin, Chun-Ching; Ng, Lean-Teik; Kuo, Yueh-Hsiung","title":"Neuroprotective Diterpenes from the Fruiting Body of Antrodia camphorata","journal":"Journal of Natural Products","year":2006,"volume":"69","issue":"4","pages":"689-691"},"origin_organism":{"id":371,"type":"Fungus","genus":"Antrodia","species":"camphorata","taxon":{"id":1519,"name":"Antrodia","rank":"genus","taxon_db":"mycobank","external_id":"17083","ncbi_id":40415,"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":1518,"name":"Fomitopsidaceae","rank":"family","taxon_db":"mycobank","external_id":"81772","ncbi_id":1769247}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np0581263","structure_smiles":"C[C@@]1(CCC[C@]2([C@H]1CCC(=C)[C@@H]2CCC3CCOC3=O)C)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006325"}],"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@]1(CO)CCC[C@]2(C)[C@@H](CCC3CCOC3=O)C(=C)CC[C@@H]12","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=UVPWMWNBXKSSAA-XXLBNXLCSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001283","name":"Terpene lactones","chemont_id":"CHEMONTID:0001283","description":"Prenol lipids containing a lactone ring."},"ancestors":["Alcohols and polyols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Colensane and clerodane diterpenoids","Diterpene lactones","Diterpenoids","Gamma butyrolactones","Hydrocarbon derivatives","Lactones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxolanes","Prenol lipids","Primary alcohols","Terpene lactones"],"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 diterpene lactones. These are diterpenoids containing a lactone moiety.","substituents":["Diterpene lactone","Diterpenoid","Clerodane diterpenoid","Gamma butyrolactone","Oxolane","Carboxylic acid ester","Lactone","Oxacycle","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Organoheterocyclic compound","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Alcohol","Carbonyl group","Primary alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001538","name":"Diterpene lactones","chemont_id":"CHEMONTID:0001538","description":"Diterpenoids containing a lactone moiety."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001757","name":"Colensane and clerodane diterpenoids","chemont_id":"CHEMONTID:0001757","description":"Diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001245","name":"Gamma butyrolactones","chemont_id":"CHEMONTID:0001245","description":"Compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001967","name":"Oxolanes","chemont_id":"CHEMONTID:0001967","description":"Organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms."},{"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/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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["diterpenoid (CHEBI:23849)","gamma-lactone (CHEBI:37581)","oxolanes (CHEBI:26912)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","diterpene lactone (CHEBI:49193)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","terpene lactone (CHEBI:37668)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Colensane and clerodane diterpenoids (PR010404)","C20 isoprenoids (diterpenes) (PR0104)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Labdane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}