{"id":12056,"npaid":"NPA012056","original_name":"Cyathin T","mol_formula":"C20H28O2","mol_weight":"300.4420","exact_mass":"300.2089","inchikey":"DNAOJSASUJOVEF-VOBQZIQPSA-N","smiles":"CC1=CC(=O)[C@@]2(CC[C@]3(CC(=O)C(=C3[C@H]2CC1)C(C)C)C)C","cluster_id":4579,"node_id":721,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H28O2/c1-12(2)17-15(21)11-19(4)8-9-20(5)14(18(17)19)7-6-13(3)10-16(20)22/h10,12,14H,6-9,11H2,1-5H3/t14-,19+,20-/m1/s1","m_plus_h":"301.2162","m_plus_na":"323.1981","origin_reference":{"doi":"10.1080/10286020.2015.1043900","pmid":26022233,"authors":"Han, Jun-Jie; Zhang, Lei; Xu, Jie-Kun; Bao, Li; Zhao, Feng; Chen, Yu-Hui; Zhang, Wei-Ku; Liu, Hong-Wei","title":"Three new cyathane diterpenoids from the medicinal fungus Cyathus africanus","journal":"Journal of Asian Natural Products Research","year":2015,"volume":"17","issue":"5","pages":"541-549"},"origin_organism":{"id":4242,"type":"Fungus","genus":"Cyathus","species":"africanus","taxon":{"id":1373,"name":"Cyathus","rank":"genus","taxon_db":"mycobank","external_id":"19085","ncbi_id":68776,"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":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1368,"name":"Agaricaceae","rank":"family","taxon_db":"mycobank","external_id":"80434","ncbi_id":5339}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1080/10286020.2015.1043900","structure_smiles":"CC1=CC(=O)[C@@]2(CC[C@]3(CC(=O)C(=C3[C@H]2CC1)C(C)C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014202"}],"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@]12CCC(C)=CC(=O)[C@]1(C)CC[C@@]1(C)CC(=O)C(C(C)C)=C21","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=DNAOJSASUJOVEF-VOBQZIQPSA-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":["Carbonyl compounds","Chemical entities","Cyclic ketones","Diterpenoids","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","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 diterpenoids. These are terpene compounds formed by four isoprene units.","substituents":["Diterpenoid","Cyclic ketone","Ketone","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"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":["cyclic ketone (CHEBI:3992)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","diterpenoid (CHEBI:23849)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C20 isoprenoids (diterpenes) (PR0104)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Cyathane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}