{"id":9632,"npaid":"NPA009632","original_name":"Scabronine L","mol_formula":"C27H36O6","mol_weight":"456.5790","exact_mass":"456.2512","inchikey":"VNIWCINJZQJXFB-GIXUWZPISA-N","smiles":"C[C@@H](CO)C1=C2[C@H]3C[C@@H](C(=C[C@@H]([C@@]3(CC[C@]2(CC1)CO)C)O)COC(=O)C4=CC=CC=C4)O","cluster_id":3708,"node_id":2789,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H36O6/c1-17(14-28)20-8-9-27(16-29)11-10-26(2)21(24(20)27)13-22(30)19(12-23(26)31)15-33-25(32)18-6-4-3-5-7-18/h3-7,12,17,21-23,28-31H,8-11,13-16H2,1-2H3/t17-,21+,22-,23-,26+,27+/m0/s1","m_plus_h":"457.2585","m_plus_na":"479.2404","origin_reference":{"doi":"10.1016/j.ejmech.2011.04.006","pmid":21530015,"authors":"Shi, Xin-Wei; Liu, Li; Gao, Jin-Ming; Zhang, An-Ling","title":"Cyathane diterpenes from Chinese mushroom Sarcodon scabrosus and their neurite outgrowth-promoting activity","journal":"European Journal of Medicinal Chemistry","year":2011,"volume":"46","issue":"7","pages":"3112-3117"},"origin_organism":{"id":669,"type":"Fungus","genus":"Sarcodon","species":"scabrosus","taxon":{"id":1608,"name":"Sarcodon","rank":"genus","taxon_db":"mycobank","external_id":"18501","ncbi_id":57135,"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":1603,"name":"Thelephorales","rank":"order","taxon_db":"mycobank","external_id":"90575","ncbi_id":56487},{"id":1604,"name":"Bankeraceae","rank":"family","taxon_db":"mycobank","external_id":"80513","ncbi_id":137746}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.ejmech.2011.04.006","structure_smiles":"C[C@@H](CO)C1=C2[C@H]3C[C@@H](C(=C[C@@H]([C@@]3(CC[C@]2(CC1)CO)C)O)COC(=O)C4=CC=CC=C4)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009984"}],"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@@H](CO)C1=C2[C@H]3C[C@H](O)C(COC(=O)C4=CC=CC=C4)=C[C@H](O)[C@]3(C)CC[C@@]2(CO)CC1","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=VNIWCINJZQJXFB-GIXUWZPISA-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","Benzene and substituted derivatives","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Diterpenoids","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Primary alcohols","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 diterpenoids. These are terpene compounds formed by four isoprene units.","substituents":["Diterpenoid","Benzoate ester","Benzoic acid or derivatives","Benzoyl","Benzenoid","Monocyclic benzene moiety","Secondary alcohol","Carboxylic acid ester","Carboxylic acid derivative","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Organic oxygen compound","Alcohol","Organic oxide","Aromatic 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/C0001350","name":"Benzoic acid esters","chemont_id":"CHEMONTID:0001350","description":"Ester derivatives of benzoic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"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/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/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."}],"molecular_framework":"Aromatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzoate ester (CHEBI:36054)","carbonyl compound (CHEBI:36586)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","diterpenoid (CHEBI:23849)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","benzoic acids (CHEBI:22723)","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)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","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"]}}