{"id":1203,"npaid":"NPA001203","original_name":"Scabronine E","mol_formula":"C22H28O5","mol_weight":"372.4610","exact_mass":"372.1937","inchikey":"HOSRLRWNDVYKNJ-BWAGFHJFSA-N","smiles":"CC(C)C1=C2C3=CC=C(C[C@@H]([C@@]3(CC[C@]2(CC1)C(=O)O)C)OC(=O)C)C=O","cluster_id":807,"node_id":700,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H28O5/c1-13(2)16-7-8-22(20(25)26)10-9-21(4)17(19(16)22)6-5-15(12-23)11-18(21)27-14(3)24/h5-6,12-13,18H,7-11H2,1-4H3,(H,25,26)/t18-,21+,22-/m0/s1","m_plus_h":"373.2010","m_plus_na":"395.1829","origin_reference":{"doi":"10.1016/s0040-4020(98)83045-7","pmid":null,"authors":"Kita, Takako; Takaya, Yoshiaki; Oshima, Yoshiteru; Ohta, Tomihisa; Aizawa, Koichi; Hirano, Takaaki; Inakuma, Takahiro","title":"Scabronines B, C, D, E and F, novel diterpenoids showing stimulating activity of nerve growth factor-synthesis, from the mushroom Sarcodon scabrosus","journal":"Tetrahedron","year":1998,"volume":"54","issue":"39","pages":"11877-11886"},"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/s0040-4020(98)83045-7","structure_smiles":"CC(C)C1=C2C3=CC=C(C[C@@H]([C@@]3(CC[C@]2(CC1)C(=O)O)C)OC(=O)C)C=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0142741"}],"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":"CC(C)C1=C2C3=CC=C(C[C@H](OC(C)=O)[C@]3(C)CC[C@]2(CC1)C(O)=O)C=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=HOSRLRWNDVYKNJ-BWAGFHJFSA-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":["Aldehydes","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Diterpenoids","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic acids and derivatives","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. 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional group."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dicarboxylic acid (CHEBI:35692)","carboxylic ester (CHEBI:33308)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aldehyde (CHEBI:17478)","diterpenoid (CHEBI:23849)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","C20 isoprenoids (diterpenes) (PR0104)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Cyathane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}