{"id":23804,"npaid":"NPA023804","original_name":"Spirodalesol","mol_formula":"C31H18O8","mol_weight":"518.4770","exact_mass":"518.1002","inchikey":"MGLQXZJRIOSKCO-UHFFFAOYSA-N","smiles":"COC(=O)C12C(=C3C=CC(=O)C4=C(C=CC(=C34)C15C=CC(=O)C6=C5C=CC=C6O)O)C7=C(C2=O)C(=CC=C7)O","cluster_id":7261,"node_id":1144,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C31H18O8/c1-39-29(38)31-27(14-4-2-6-18(32)24(14)28(31)37)15-8-10-20(34)26-21(35)11-9-17(23(15)26)30(31)13-12-22(36)25-16(30)5-3-7-19(25)33/h2-13,32-33,35H,1H3","m_plus_h":"519.1075","m_plus_na":"541.0894","origin_reference":{"doi":"10.1021/acs.orglett.6b03435","pmid":27978645,"authors":"Zhang, Ai Hua; Liu, Wen; Jiang, Nan; Xu, Qiang; Tan, Ren Xiang","title":"Spirodalesol, an NLRP3 Inflammasome Activation Inhibitor","journal":"Organic Letters","year":2016,"volume":"18","issue":"24","pages":"6496-6499"},"origin_organism":{"id":75,"type":"Fungus","genus":"Daldinia","species":"eschscholzii","taxon":{"id":996,"name":"Daldinia","rank":"genus","taxon_db":"mycobank","external_id":"1408","ncbi_id":42360,"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":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":993,"name":"Xylariales","rank":"order","taxon_db":"mycobank","external_id":"90505","ncbi_id":37989},{"id":994,"name":"Hypoxylaceae","rank":"family","taxon_db":"mycobank","external_id":"81885","ncbi_id":2033035}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.6b03435","structure_smiles":"COC(=O)C12C(=C3C=CC(=O)C4=C(C=CC(=C34)C15C=CC(=O)C6=C5C=CC=C6O)O)C7=C(C2=O)C(=CC=C7)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0015964"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003425","name":"Aryltetralin lignans","chemont_id":"CHEMONTID:0003425","description":"Lignans with a structure based on the 1-phenyltetralin skeleton."},"smiles":"COC(=O)C12C(=O)C3=C(C=CC=C3O)C1=C1C=CC(=O)C3=C1C(=CC=C3O)C21C=CC(=O)C2=C1C=CC=C2O","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=MGLQXZJRIOSKCO-UHFFFAOYSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Aryl alkyl ketones","Aryl ketones","Aryltetralin lignans","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Fluorenes","Hydrocarbon derivatives","Indanes","Indanones","Ketones","Lignans, neolignans and related compounds","Methyl esters","Monocarboxylic acids and derivatives","Naphthalenecarboxylic acids","Naphthalenecarboxylic acids and derivatives","Naphthalenes","Naphthols and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenols","Polyols","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001392","name":"Lignans, neolignans and related compounds","chemont_id":"CHEMONTID:0001392","description":"Plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed."},"description":"This compound belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton.","substituents":["1-aryltetralin lignan","2-naphthalenecarboxylic acid or derivatives","2-naphthalenecarboxylic acid","Fluorene","2-naphthol","Indanone","Naphthalene","Indane","Aryl alkyl ketone","Aryl ketone","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Benzenoid","Vinylogous acid","Methyl ester","Ketone","Carboxylic acid ester","Polyol","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003425","name":"Aryltetralin lignans","chemont_id":"CHEMONTID:0003425","description":"Lignans with a structure based on the 1-phenyltetralin skeleton."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002421","name":"Naphthalenecarboxylic acids","chemont_id":"CHEMONTID:0002421","description":"Compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000020","name":"Fluorenes","chemont_id":"CHEMONTID:0000020","description":"Compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002441","name":"Naphthols and derivatives","chemont_id":"CHEMONTID:0002441","description":"Naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001151","name":"Indanones","chemont_id":"CHEMONTID:0001151","description":"Compounds containing an indane ring bearing a ketone group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"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/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"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/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["naphthoic acid (CHEBI:25483)","fluorenes (CHEBI:24059)","naphthols (CHEBI:25392)","indanones (CHEBI:24789)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","lignan (CHEBI:25036)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","naphthalenes (CHEBI:25477)","indanes (CHEBI:46940)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","phenylpropanoid (CHEBI:26004)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Bisnaphthalenes","Naphthoquinones"],"pathway_results":["Polyketides"],"superclass_results":["Naphthalenes"]}}