{"id":18039,"npaid":"NPA018039","original_name":"Globosumoside A","mol_formula":"C16H23ClO8","mol_weight":"378.8050","exact_mass":"378.1081","inchikey":"NZOUJQOVHXKKCG-WPEGABGTSA-N","smiles":"CCCC1=C(C(=CC(=C1Cl)OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O","cluster_id":5255,"node_id":3751,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H23ClO8/c1-3-4-7-11(17)9(23-2)5-8(19)15(7)25-16-14(22)13(21)12(20)10(6-18)24-16/h5,10,12-14,16,18-22H,3-4,6H2,1-2H3/t10-,12-,13+,14-,16+/m1/s1","m_plus_h":"379.1154","m_plus_na":"401.0973","origin_reference":{"doi":"10.1055/s-0032-1315211","pmid":22890540,"authors":"Chen, Guo-Dong; Li, Yan-Jun; Gao, Hao; Chen, Ying; Li, Xiao-Xia; Li, Jia; Guo, Liang-Dong; Cen, Ying-Zhou; Yao, Xin-Sheng","title":"New Azaphilones and Chlorinated Phenolic Glycosides from Chaetomium elatum with Caspase-3 Inhibitory Activity","journal":"Planta Medica","year":2012,"volume":"78","issue":"15","pages":"1683-1689"},"origin_organism":{"id":2785,"type":"Fungus","genus":"Chaetomium","species":"elatum","taxon":{"id":1058,"name":"Chaetomium","rank":"genus","taxon_db":"mycobank","external_id":"953","ncbi_id":5149,"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":1050,"name":"Sordariales","rank":"order","taxon_db":"mycobank","external_id":"90499","ncbi_id":5139},{"id":1056,"name":"Chaetomiaceae","rank":"family","taxon_db":"mycobank","external_id":"80582","ncbi_id":35718}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1055/s-0032-1315211","structure_smiles":"CCCC1=C(C(=CC(=C1Cl)OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011015"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"[H][C@]1(CO)O[C@@]([H])(OC2=C(O)C=C(OC)C(Cl)=C2CCC)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])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=NZOUJQOVHXKKCG-WPEGABGTSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000011","name":"Carbohydrates and carbohydrate conjugates","chemont_id":"CHEMONTID:0000011","description":"Monosaccharides, disaccharides, oligosaccharides, polysaccharides, and their derivatives."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Acetals","Alcohols and polyols","Alkyl aryl ethers","Anisoles","Aryl chlorides","Aryl halides","Benzene and substituted derivatives","Benzenoids","Carbohydrates and carbohydrate conjugates","Chemical entities","Chlorobenzenes","Chlorophenols","Ethers","Glycosyl compounds","Halobenzenes","Halophenols","Hexoses","Hydrocarbon derivatives","Methoxybenzenes","Methoxyphenols","Monosaccharides","O-glycosyl compounds","Organic compounds","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","P-chlorophenols","Phenol ethers","Phenolic glycosides","Phenols","Phenoxy compounds","Phenylpropanes","Polyols","Primary alcohols","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as phenolic glycosides. 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Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002105","name":"Glycosyl compounds","chemont_id":"CHEMONTID:0002105","description":"Carbohydrate derivatives in which a sugar group is bonded through its anomeric carbon to another group via a C-, S-,N-,O-, or Se- glycosidic bond."}],"alternative_parents":[{"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/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/C0000190","name":"Methoxyphenols","chemont_id":"CHEMONTID:0000190","description":"Compounds containing a methoxy group attached to the benzene ring of a phenol moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002811","name":"Phenylpropanes","chemont_id":"CHEMONTID:0002811","description":"Organic compounds containing a phenylpropane moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002772","name":"P-chlorophenols","chemont_id":"CHEMONTID:0002772","description":"Chlorophenols carrying a iodine at the C4 position of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004113","name":"Methoxybenzenes","chemont_id":"CHEMONTID:0004113","description":"Organic aromatic compounds containing a monocyclic benzene moiety carrying exactly or one more methoxy groups."},{"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/C0001099","name":"Chlorobenzenes","chemont_id":"CHEMONTID:0001099","description":"Compounds containing one or more chlorine atoms attached to a benzene moiety."},{"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/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/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/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional 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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl 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/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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hexose (CHEBI:18133)","glycoside (CHEBI:24400)","methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","alkylbenzene (CHEBI:38976)","benzenes (CHEBI:22712)","monochlorophenol (CHEBI:38857)","organochlorine compound (CHEBI:36683)","aromatic ether (CHEBI:35618)","oxanes (CHEBI:46942)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","benzenoid aromatic compound (CHEBI:33836)","halophenol (CHEBI:38856)","chlorophenol (CHEBI:23150)","organohalogen compound (CHEBI:36684)","ether (CHEBI:25698)","organic heterocyclic compound (CHEBI:24532)","haloarene (CHEBI:50887)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}