{"id":11426,"npaid":"NPA011426","original_name":"Hirtusneanoside","mol_formula":"C40H46O17","mol_weight":"798.7910","exact_mass":"798.2735","inchikey":"FNZBYDYWSZYKKA-LCPKQBKDSA-N","smiles":"C[C@@H]1CC(=C2[C@@]([C@@H]1O)(C(=O)C3=CC(=C(C(=C3O2)O)C4=C(C=C5C(=C4O)OC6=C([C@@H]([C@H]([C@@H]([C@@]6(C5=O)C(=O)OC)O)C)C)O)C)C)COC7C(C(C(C(O7)C)O)O)O)O","cluster_id":4415,"node_id":3243,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C40H46O17/c1-12-8-18-29(56-35-20(41)10-14(3)31(48)39(35,33(18)50)11-54-37-28(47)27(46)24(43)17(6)55-37)25(44)21(12)22-13(2)9-19-30(26(22)45)57-36-23(42)15(4)16(5)32(49)40(36,34(19)51)38(52)53-7/h8-9,14-17,24,27-28,31-32,37,41-49H,10-11H2,1-7H3/t14-,15-,16-,17?,24?,27?,28?,31-,32+,37?,39+,40+/m1/s1","m_plus_h":"799.2808","m_plus_na":"821.2627","origin_reference":{"doi":"10.1021/np070079m","pmid":17822296,"authors":"Rezanka, Tomas; Sigler, Karel","title":"Hirtusneanoside, an unsymmetrical dimeric tetrahydroxanthone from the lichen Usnea hirta","journal":"Journal of Natural Products","year":2007,"volume":"70","issue":"9","pages":"1487-1491"},"origin_organism":{"id":2354,"type":"Fungus","genus":"Usnea","species":"hirta","taxon":{"id":811,"name":"Usnea","rank":"genus","taxon_db":"mycobank","external_id":"5692","ncbi_id":86620,"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":787,"name":"Lecanoromycetes","rank":"class","taxon_db":"mycobank","external_id":"501486","ncbi_id":147547},{"id":791,"name":"Lecanorales","rank":"order","taxon_db":"mycobank","external_id":"90480","ncbi_id":5197},{"id":792,"name":"Parmeliaceae","rank":"family","taxon_db":"mycobank","external_id":"81882","ncbi_id":78060}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np070079m","structure_smiles":"C[C@@H]1CC(=C2[C@@]([C@@H]1O)(C(=O)C3=CC(=C(C(=C3O2)O)C4=C(C=C5C(=C4O)OC6=C([C@@H]([C@H]([C@@H]([C@@]6(C5=O)C(=O)OC)O)C)C)O)C)C)COC7C(C(C(C(O7)C)O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007234"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001511","name":"Lignan glycosides","chemont_id":"CHEMONTID:0001511","description":"Aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones."},"smiles":"COC(=O)[C@]12[C@@H](O)[C@H](C)[C@@H](C)C(O)=C1Oc1c(O)c(c(C)cc1C2=O)-c1c(C)cc2C(=O)[C@]3(COC4OC(C)C(O)C(O)C4O)[C@H](O)[C@H](C)CC(O)=C3Oc2c1O","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=FNZBYDYWSZYKKA-LCPKQBKDSA-N","subclass":null,"ancestors":["1-benzopyrans","1-hydroxy-4-unsubstituted benzenoids","Acetals","Alcohols and polyols","Aryl alkyl ketones","Aryl ketones","Benzenoids","Benzopyrans","Beta hydroxy acids and derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Chromones","Dibenzopyrans","Ethers","Glycosyl compounds","Hexoses","Hydrocarbon derivatives","Hydroxy acids and derivatives","Ketones","Lignan glycosides","Lignans, neolignans and related compounds","Methyl esters","Monocarboxylic acids and derivatives","Monosaccharides","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Phenols","Polyols","Secondary alcohols","Xanthenes","Xanthones"],"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 lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.","substituents":["Lignan glycoside","Xanthone","Dibenzopyran","Xanthene","Hexose monosaccharide","Chromone","Glycosyl compound","O-glycosyl compound","1-benzopyran","Chromane","Benzopyran","Aryl alkyl ketone","Aryl ketone","Beta-hydroxy acid","1-hydroxy-4-unsubstituted benzenoid","Benzenoid","Oxane","Monosaccharide","Hydroxy acid","Methyl ester","Secondary alcohol","Carboxylic acid ester","Ketone","Organoheterocyclic compound","Oxacycle","Polyol","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Acetal","Carbonyl group","Hydrocarbon derivative","Organooxygen compound","Organic oxide","Alcohol","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001511","name":"Lignan glycosides","chemont_id":"CHEMONTID:0001511","description":"Aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000204","name":"Xanthones","chemont_id":"CHEMONTID:0000204","description":"Polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001498","name":"Hexoses","chemont_id":"CHEMONTID:0001498","description":"Monosaccharides in which the sugar unit is a is a six-carbon containing moeity."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000144","name":"Chromones","chemont_id":"CHEMONTID:0000144","description":"Compounds containing a benzopyran-4-one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002207","name":"O-glycosyl compounds","chemont_id":"CHEMONTID:0002207","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond."},{"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/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"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/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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' 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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["xanthones (CHEBI:51149)","hexose (CHEBI:18133)","chromones (CHEBI:23238)","glycoside (CHEBI:24400)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","3-hydroxy carboxylic acid (CHEBI:61355)","oxanes (CHEBI:46942)","carboxylic ester (CHEBI:33308)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","polyol (CHEBI:26191)","acetal (CHEBI:59769)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","lignan (CHEBI:25036)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","dibenzopyran (CHEBI:39203)","xanthenes (CHEBI:38835)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","ketone (CHEBI:17087)","benzenoid aromatic compound (CHEBI:33836)","hydroxy carboxylic acid (CHEBI:24669)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","phenylpropanoid (CHEBI:26004)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dibenzofurans, griseofulvins, dibenzopyrans and xanthones (PK1306)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":true,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}