{"id":11103,"npaid":"NPA011103","original_name":"Hericirine","mol_formula":"C29H39NO","mol_weight":"417.6370","exact_mass":"417.3032","inchikey":"KJDSEFLYDWGLDK-BAXVWPGLSA-N","smiles":"C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC(=O)N3CCC4=CC=CC=C4)C","cluster_id":4343,"node_id":1797,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C29H39NO/c1-20(2)21(3)11-12-22(4)25-13-14-26-24-19-28(31)30(27(24)15-17-29(25,26)5)18-16-23-9-7-6-8-10-23/h6-12,15,19-22,25-26H,13-14,16-18H2,1-5H3/b12-11+/t21-,22+,25+,26-,29+/m0/s1","m_plus_h":"418.3105","m_plus_na":"440.2924","origin_reference":{"doi":"10.1016/j.tetlet.2014.05.117","pmid":null,"authors":"Li, Wei; Zhou, Wei; Lee, Dong-Sung; Shim, Sang Hee; Kim, Youn-Chul; Kim, Young Ho","title":"Hericirine, a novel anti-inflammatory alkaloid from Hericium erinaceum","journal":"Tetrahedron Letters","year":2014,"volume":"55","issue":"30","pages":"4086-4090"},"origin_organism":{"id":944,"type":"Fungus","genus":"Hericium","species":"erinaceum","taxon":{"id":1502,"name":"Hericium","rank":"genus","taxon_db":"mycobank","external_id":"17740","ncbi_id":40459,"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":1488,"name":"Russulales","rank":"order","taxon_db":"mycobank","external_id":"90569","ncbi_id":452342},{"id":1500,"name":"Hericiaceae","rank":"family","taxon_db":"mycobank","external_id":"80854","ncbi_id":40458}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.tetlet.2014.05.117","structure_smiles":"C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC(=O)N3CCC4=CC=CC=C4)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0164263"}],"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)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)N(CCC4=CC=CC=C4)C3=CC[C@]12C","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=KJDSEFLYDWGLDK-BAXVWPGLSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Indoles and derivatives","Lactams","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Prenol lipids","Pyrrolines","Sesquiterpenoids","Tertiary carboxylic acid amides"],"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 sesquiterpenoids. 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Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["indoles (CHEBI:24828)","benzenes (CHEBI:22712)","carboxamide (CHEBI:37622)","pyrroline (CHEBI:23763)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","oxygen molecular entity (CHEBI:25806)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Ergostane steroids"],"pathway_results":["Terpenoids"],"superclass_results":["Steroids"]}}