{"id":24882,"npaid":"NPA024882","original_name":"Neocyathin S","mol_formula":"C21H34O6","mol_weight":"382.4970","exact_mass":"382.2355","inchikey":"XRSIVTMZKDLANL-DXSBNEPFSA-N","smiles":"CC(C)C1=C2[C@@](CC[C@@]3([C@@]2(C[C@@H]4[C@H]([C@H]([C@]3(O4)O)O)CO)O)C)(C[C@@H]1OC)C","cluster_id":3819,"node_id":84,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H34O6/c1-11(2)15-14(26-5)8-18(3)6-7-19(4)20(24,16(15)18)9-13-12(10-22)17(23)21(19,25)27-13/h11-14,17,22-25H,6-10H2,1-5H3/t12-,13-,14+,17-,18+,19-,20+,21-/m1/s1","m_plus_h":"383.2428","m_plus_na":"405.2247","origin_reference":{"doi":"10.1038/s41429-018-0106-3","pmid":30327549,"authors":"Kou RW; Du ST; Li YX; Yan XT; Zhang Q; Cao CY; Yin X; Gao JM","title":"Cyathane diterpenoids and drimane sesquiterpenoids with neurotrophic activity from cultures of the fungus Cyathus africanus.","journal":"Journal of Antibiotics","year":2019,"volume":"72","issue":"1","pages":"15-21"},"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":"10.1038/s41429-018-0106-3","structure_smiles":"CC(C)C1=C2[C@@](CC[C@@]3([C@@]2(C[C@@H]4[C@H]([C@H]([C@]3(O4)O)O)CO)O)C)(C[C@@H]1OC)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0018829"}],"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(C[C@]2(C)CC[C@@]3(C)[C@]4(O)O[C@]([H])(C[C@]3(O)C2=C1C(C)C)[C@@]([H])(CO)[C@@]4([H])O)OC","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=XRSIVTMZKDLANL-DXSBNEPFSA-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","Carbohydrates and carbohydrate conjugates","Chemical entities","Cyclic alcohols and derivatives","Dialkyl ethers","Diterpenoids","Ethers","Hemiacetals","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monosaccharides","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Polyols","Prenol lipids","Primary alcohols","Secondary alcohols","Tertiary alcohols","Tetrahydrofurans"],"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","Oxane","Monosaccharide","Tetrahydrofuran","Tertiary alcohol","Cyclic alcohol","Secondary alcohol","Hemiacetal","Oxacycle","Organoheterocyclic compound","Polyol","Ether","Dialkyl ether","Organic oxygen compound","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Alcohol","Aliphatic heteropolycyclic 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/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl 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/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":["oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","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)","ether (CHEBI:25698)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","diterpenoid (CHEBI:23849)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C20 isoprenoids (diterpenes) (PR0104)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":true,"class_results":["Cyathane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}