{"id":12294,"npaid":"NPA012294","original_name":"3-hydroxyhericenone F","mol_formula":"C35H54O7","mol_weight":"586.8100","exact_mass":"586.3870","inchikey":"KSRGDCWFRBIFGR-FHPVIJFVSA-N","smiles":"CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C2C[C@H]([C@](C)(O)CC(=O)C=C(C)C)OC2=C1C=O","cluster_id":3593,"node_id":2704,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C35H54O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(38)41-25-27-21-31(40-5)29-22-32(42-34(29)30(27)24-36)35(4,39)23-28(37)20-26(2)3/h20-21,24,32,39H,6-19,22-23,25H2,1-5H3/t32-,35-/m1/s1","m_plus_h":"587.3943","m_plus_na":"609.3762","origin_reference":{"doi":"10.1016/j.bmc.2008.09.044","pmid":18835171,"authors":"Ueda, Keiko; Tsujimori, Megumi; Kodani, Shinya; Chiba, Akiko; Kubo, Masakazu; Masuno, Kazuhiko; Sekiya, Atsushi; Nagai, Kaoru; Kawagishi, Hirokazu","title":"An endoplasmic reticulum (ER) stress-suppressive compound and its analogues from the mushroom Hericium erinaceum","journal":"Bioorganic and Medicinal Chemistry","year":2008,"volume":"16","issue":"21","pages":"9467-9470"},"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":[{"reference_doi":"10.1021/acs.joc.0c02681","structure_smiles":"CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C2C[C@H]([C@](C)(O)CC(=O)C=C(C)C)OC2=C1C=O"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1016/j.bmc.2008.09.044","structure_smiles":"CCCCCCCCCCCCCCCC(=O)OCC1=CC(=C2C[C@@H]([C@](OC2=C1C=O)(C)CC(=O)C=C(C)C)O)OC","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/acs.joc.0c02681","structure_smiles":"CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C2C[C@H]([C@](C)(O)CC(=O)C=C(C)C)OC2=C1C=O","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008024"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"smiles":"CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C2C[C@H](O)[C@](C)(CC(=O)C=C(C)C)OC2=C1C=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=VRVNUMYDBOJZOP-SHUZPENHSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position."},"ancestors":["1-benzopyrans","Acryloyl compounds","Alcohols and polyols","Aldehydes","Alkyl aryl ethers","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Anisoles","Aryl-aldehydes","Benzenoids","Benzopyrans","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Enones","Ethers","Fatty Acyls","Fatty acid esters","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.","substituents":["1-benzopyran","Anisole","Phenol ether","Alkyl aryl ether","Aryl-aldehyde","Fatty acid ester","Fatty acyl","Benzenoid","Acryloyl-group","Alpha,beta-unsaturated ketone","Enone","Carboxylic acid ester","Secondary alcohol","Ketone","Carboxylic acid derivative","Oxacycle","Ether","Monocarboxylic acid or derivatives","Organic oxygen compound","Carbonyl group","Hydrocarbon derivative","Alcohol","Organooxygen compound","Aldehyde","Organic oxide","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position."},"intermediate_nodes":[],"alternative_parents":[{"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/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003213","name":"Aryl-aldehydes","chemont_id":"CHEMONTID:0003213","description":"Compounds containing an aldehyde group directly attached to an aromatic ring."},{"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/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/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/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/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/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/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/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/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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["methoxybenzene (CHEBI:51683)","fatty acid ester (CHEBI:35748)","arenecarbaldehyde (CHEBI:33855)","aromatic ether (CHEBI:35618)","enone (CHEBI:51689)","olefinic compound (CHEBI:78840)","secondary alcohol (CHEBI:35681)","ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","1-benzopyran (CHEBI:38443)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","aldehyde (CHEBI:17478)","ether (CHEBI:25698)","alpha,beta-unsaturated ketone (CHEBI:51721)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Fatty Acyls (FA)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Tetraketide meroterpenoids"],"pathway_results":["Polyketides","Terpenoids"],"superclass_results":["Meroterpenoids"]}}