{"id":10476,"npaid":"NPA010476","original_name":"Hericenone A","mol_formula":"C19H22O5","mol_weight":"330.3800","exact_mass":"330.1467","inchikey":"BFNRWRVOUBCLCW-LFYBBSHMSA-N","smiles":"CC(=CC(=O)C/C(=C/CC1=C(C=C2COC(=O)C2=C1O)OC)/C)C","cluster_id":4178,"node_id":3097,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H22O5/c1-11(2)7-14(20)8-12(3)5-6-15-16(23-4)9-13-10-24-19(22)17(13)18(15)21/h5,7,9,21H,6,8,10H2,1-4H3/b12-5+","m_plus_h":"331.1540","m_plus_na":"353.1359","origin_reference":{"doi":"10.1016/s0040-4039(00)94558-1","pmid":null,"authors":"Kawagishi, Hirokazu; Ando, Motoharu; Mizuno, Takashi","title":"Hericenone A and B as cytotoxic principles from the mushroom Hericium erinaceum","journal":"Tetrahedron Letters","year":1990,"volume":"31","issue":"3","pages":"373-376"},"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/s0040-4039(00)94558-1","structure_smiles":"CC(=CC(=O)C/C(=C/CC1=C(C=C2COC(=O)C2=C1O)OC)/C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0280441"}],"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":"COC1=C(C\\C=C(/C)CC(=O)C=C(C)C)C(O)=C2C(=O)OCC2=C1","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=BFNRWRVOUBCLCW-LFYBBSHMSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001283","name":"Terpene lactones","chemont_id":"CHEMONTID:0001283","description":"Prenol lipids containing a lactone ring."},"ancestors":["1-hydroxy-4-unsubstituted benzenoids","Acryloyl compounds","Aldehydes","Alkyl aryl ethers","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Anisoles","Aromatic monoterpenoids","Benzenoids","Bicyclic monoterpenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Enones","Ethers","Hydrocarbon derivatives","Isobenzofuranones","Isocoumarans","Ketones","Lactones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Monoterpenoids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenols","Phthalides","Prenol lipids","Terpene lactones","Vinylogous acids"],"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 terpene lactones. These are prenol lipids containing a lactone ring.","substituents":["Terpene lactone","Monoterpenoid","Isobenzofuranone","Aromatic monoterpenoid","Bicyclic monoterpenoid","Phthalide","Isocoumaran","Anisole","1-hydroxy-4-unsubstituted benzenoid","Alkyl aryl ether","Benzenoid","Enone","Acryloyl-group","Vinylogous acid","Alpha,beta-unsaturated ketone","Carboxylic acid ester","Ketone","Lactone","Oxacycle","Organoheterocyclic compound","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Ether","Aldehyde","Organic oxygen compound","Carbonyl group","Organic oxide","Organooxygen compound","Hydrocarbon derivative","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001283","name":"Terpene lactones","chemont_id":"CHEMONTID:0001283","description":"Prenol lipids containing a lactone ring."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001873","name":"Phthalides","chemont_id":"CHEMONTID:0001873","description":"Compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000051","name":"Aromatic monoterpenoids","chemont_id":"CHEMONTID:0000051","description":"Monoterpenoids containing at least one aromatic ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001564","name":"Bicyclic monoterpenoids","chemont_id":"CHEMONTID:0001564","description":"Monoterpenoids containing exactly 2 rings, which are fused to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl 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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional 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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["2-benzofurans (CHEBI:38831)","monoterpenoid (CHEBI:25409)","methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","aromatic ether (CHEBI:35618)","enone (CHEBI:51689)","enol (CHEBI:33823)","olefinic compound (CHEBI:78840)","carboxylic ester (CHEBI:33308)","lactone (CHEBI:25000)","ketone (CHEBI:17087)","monocarboxylic acid (CHEBI:25384)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","aldehyde (CHEBI:17478)","organic molecule (CHEBI:72695)","terpene lactone (CHEBI:37668)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","isobenzofuranone (CHEBI:55372)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","organic acid (CHEBI:64709)","carbonyl compound (CHEBI:36586)","alpha,beta-unsaturated ketone (CHEBI:51721)","carboxylic acid (CHEBI:33575)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C10 isoprenoids (monoterpenes) (PR0102)","Bicyclic monoterpenoids (PR010212)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Tetraketide meroterpenoids"],"pathway_results":["Polyketides"],"superclass_results":["Meroterpenoids"]}}