{"id":8284,"npaid":"NPA008284","original_name":"TPU-0031-B","mol_formula":"C30H34N2O11","mol_weight":"598.6050","exact_mass":"598.2163","inchikey":"ZYFOUWFPBOFFGB-KUFHLPEQSA-N","smiles":"C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=C(C3=C(C=C2)C(=C(C(=O)O3)NC(=O)C4=CC(=C(C=C4)O)CC=C(C)C)O)C)O)OC(=O)N)OC","cluster_id":84,"node_id":79,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H34N2O11/c1-13(2)6-7-16-12-17(8-10-19(16)33)27(36)32-21-22(34)18-9-11-20(14(3)24(18)42-28(21)37)41-29-23(35)26(43-30(31)38)25(39-5)15(4)40-29/h6,8-12,15,23,25-26,29,33-35H,7H2,1-5H3,(H2,31,38)(H,32,36)/t15-,23+,25-,26-,29-/m1/s1","m_plus_h":"599.2236","m_plus_na":"621.2055","origin_reference":{"doi":"10.7164/antibiotics.54.441","pmid":11480888,"authors":"Sasaki; Igarashi; Saito; Furumai","title":"TPU-0031-A and B, new antibiotics of the novobiocin group produced by Streptomyces sp. TP-A0556","journal":"Journal of Antibiotics","year":2001,"volume":"54","issue":"5","pages":"441-447"},"origin_organism":{"id":3610,"type":"Bacterium","genus":"Streptomyces","species":"sp. TP-A0556","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.54.441","structure_smiles":"C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=C(C3=C(C=C2)C(=C(C(=O)O3)NC(=O)C4=CC(=C(C=C4)O)CC=C(C)C)O)C)O)OC(=O)N)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003784"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000145","name":"Coumarins and derivatives","chemont_id":"CHEMONTID:0000145","description":"Polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one)."},"smiles":"CO[C@@H]1[C@@H](C)O[C@H](OC2=C(C)C3=C(C=C2)C(O)=C(NC(=O)C2=CC(CC=C(C)C)=C(O)C=C2)C(=O)O3)[C@@H](O)[C@H]1OC(N)=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=ZYFOUWFPBOFFGB-KUFHLPEQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001743","name":"Coumarin glycosides","chemont_id":"CHEMONTID:0001743","description":"Aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","4-hydroxycoumarins","Acetals","Alcohols and polyols","Amino acids and derivatives","Amino acids, peptides, and analogues","Benzamides","Benzene and substituted derivatives","Benzenoids","Benzoic acids and derivatives","Benzopyrans","Benzoyl derivatives","Carbamate esters","Carbamic acids and derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Coumarin glycosides","Coumarins and derivatives","Dialkyl ethers","Ethers","Glycosyl compounds","Heteroaromatic compounds","Hexoses","Hydrocarbon derivatives","Hydroxycoumarins","Lactones","Monosaccharides","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Phenolic glycosides","Phenols","Phenylpropanoids and polyketides","Pyranones and derivatives","Pyrans","Secondary alcohols","Secondary carboxylic acid amides","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.","substituents":["Coumarin o-glycoside","Coumarin-7-o-glycoside","Phenolic glycoside","4-hydroxycoumarin","Hexose monosaccharide","Hydroxycoumarin","Glycosyl compound","O-glycosyl compound","Benzopyran","1-benzopyran","Benzoic acid or derivatives","Benzamide","Benzoyl","1-hydroxy-2-unsubstituted benzenoid","Phenol","Pyranone","Monocyclic benzene moiety","Monosaccharide","Benzenoid","Oxane","Pyran","Carbamic acid ester","Vinylogous acid","Heteroaromatic compound","Lactone","Secondary carboxylic acid amide","Secondary alcohol","Carboxamide group","Acetal","Oxacycle","Organoheterocyclic compound","Carboxylic acid derivative","Dialkyl ether","Ether","Carbonyl group","Organic nitrogen compound","Hydrocarbon derivative","Organic oxide","Alcohol","Organooxygen compound","Organonitrogen compound","Organic oxygen compound","Organopnictogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001743","name":"Coumarin glycosides","chemont_id":"CHEMONTID:0001743","description":"Aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004165","name":"Phenolic glycosides","chemont_id":"CHEMONTID:0004165","description":"Organic compounds containing a phenolic structure attached to a glycosyl moiety. 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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002907","name":"4-hydroxycoumarins","chemont_id":"CHEMONTID:0002907","description":"Coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton."},{"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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000178","name":"Benzamides","chemont_id":"CHEMONTID:0000178","description":"Organic compounds containing a carboxamido substituent attached to a benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"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/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},{"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/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/C0001162","name":"Carbamate esters","chemont_id":"CHEMONTID:0001162","description":"Compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"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/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl 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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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":["glycoside (CHEBI:24400)","hydroxycoumarin (CHEBI:37912)","hexose (CHEBI:18133)","1-benzopyran (CHEBI:38443)","benzamides (CHEBI:22702)","carbonyl compound (CHEBI:36586)","phenols (CHEBI:33853)","pyranone (CHEBI:37963)","oxanes (CHEBI:46942)","enone (CHEBI:51689)","enol (CHEBI:33823)","carbamate ester (CHEBI:23003)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","carboxamide (CHEBI:37622)","lactone (CHEBI:25000)","ether (CHEBI:25698)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","organonitrogen compound (CHEBI:35352)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","coumarins (CHEBI:23403)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","benzoic acids (CHEBI:22723)","pyrans (CHEBI:26407)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","carbon oxoacid (CHEBI:35605)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":true,"class_results":["Simple coumarins"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Coumarins"]}}