{"id":9433,"npaid":"NPA009433","original_name":"Adxanthromycin A","mol_formula":"C42H40O17","mol_weight":"816.7650","exact_mass":"816.2265","inchikey":"JQXRWMLDLWYXKW-FDOZYKMJSA-N","smiles":"CC1=C(C2=C(C=C1)[C@@](C3=CC(=C(C(=C3C2=O)C)C(=O)O)O)(C)OO[C@@]4(C5=C(C(=C(C=C5)C)O)C(=O)C6=C(C(=C(C=C64)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)CO)O)O)O)C(=O)O)C)C)O","cluster_id":206,"node_id":193,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C42H40O17/c1-14-7-9-18-29(31(14)45)34(48)25-16(3)27(38(52)53)22(44)11-20(25)41(18,5)58-59-42(6)19-10-8-15(2)32(46)30(19)35(49)26-17(4)28(39(54)55)23(12-21(26)42)56-40-37(51)36(50)33(47)24(13-43)57-40/h7-12,24,33,36-37,40,43-47,50-51H,13H2,1-6H3,(H,52,53)(H,54,55)/t24-,33+,36+,37-,40+,41+,42+/m0/s1","m_plus_h":"817.2338","m_plus_na":"839.2157","origin_reference":{"doi":"10.7164/antibiotics.53.12","pmid":10724002,"authors":"Nakano, Takayuki; Koiwa, Tsukasa; Takahashi, Senji; Nakagawa, Akira","title":"Adxanthromycins A and B, new inhibitors of ICAM-1/LFA-1 mediated cell adhesion molecule from Streptomyces sp. NA-148 I. Taxonomy, production, isolation and biological activities","journal":"Journal of Antibiotics","year":2000,"volume":"53","issue":"1","pages":"12-18"},"origin_organism":{"id":3865,"type":"Bacterium","genus":"Streptomyces","species":"sp. NA-148","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.53.12","structure_smiles":"CC1=C(C2=C(C=C1)[C@@](C3=CC(=C(C(=C3C2=O)C)C(=O)O)O)(C)OO[C@@]4(C5=C(C(=C(C=C5)C)O)C(=O)C6=C(C(=C(C=C64)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)CO)O)O)O)C(=O)O)C)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003194"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000018","name":"Anthracenes","chemont_id":"CHEMONTID:0000018","description":"Organic compounds containing a system of three linearly fused benzene rings."},"smiles":"CC1=C(O)C2=C(C=C1)[C@@](C)(OO[C@@]1(C)C3=CC(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)=C(C(O)=O)C(C)=C3C(=O)C3=C1C=CC(C)=C3O)C1=CC(O)=C(C(O)=O)C(C)=C1C2=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=JQXRWMLDLWYXKW-FDOZYKMJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001911","name":"Anthracenecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001911","description":"Organic compounds containing a carboxylic acid group (or a derivative thereof) attached to an anthracene ring system."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acetals","Alcohols and polyols","Aldehydes","Alkyl glycosides","Anthracenecarboxylic acids","Anthracenecarboxylic acids and derivatives","Anthracenes","Aryl ketones","Benzene and substituted derivatives","Benzenoids","Benzoic acids and derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl peroxides","Dicarboxylic acids and derivatives","Ethers","Fatty Acyls","Fatty acyl glycosides","Fatty acyl glycosides of mono- and disaccharides","Glycosyl compounds","Hexoses","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Ketones","Lipids and lipid-like molecules","Monosaccharides","Naphthalenecarboxylic acids","Naphthalenecarboxylic acids and derivatives","Naphthalenes","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organic peroxides","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Phenolic glycosides","Phenols","Polyols","Primary alcohols","Salicylic acid and derivatives","Secondary alcohols","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.","substituents":["Anthracene carboxylic acid","Fatty acyl glycoside","Fatty acyl glycoside of mono- or disaccharide","Phenolic glycoside","2-naphthalenecarboxylic acid","2-naphthalenecarboxylic acid or derivatives","Alkyl glycoside","Hexose monosaccharide","Glycosyl compound","O-glycosyl compound","Salicylic acid or derivatives","Hydroxybenzoic acid","Aryl ketone","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Fatty acyl","Oxane","Dicarboxylic acid or derivatives","Monosaccharide","Vinylogous acid","Secondary alcohol","Dialkyl peroxide","Ketone","Organoheterocyclic compound","Polyol","Carboxylic acid derivative","Carboxylic acid","Acetal","Oxacycle","Primary alcohol","Aldehyde","Alcohol","Organic oxygen compound","Organic oxide","Organooxygen compound","Hydrocarbon derivative","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002424","name":"Anthracenecarboxylic acids","chemont_id":"CHEMONTID:0002424","description":"Organic compounds containing a carboxylic acid group attached to an anthracene ring system."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003861","name":"Fatty acyl glycosides of mono- and disaccharides","chemont_id":"CHEMONTID:0003861","description":"Compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol."},{"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/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/C0002125","name":"Alkyl glycosides","chemont_id":"CHEMONTID:0002125","description":"Lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol."},{"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/C0000487","name":"Salicylic acid and derivatives","chemont_id":"CHEMONTID:0000487","description":"Compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl 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/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/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/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"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/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/C0003951","name":"Dialkyl peroxides","chemont_id":"CHEMONTID:0003951","description":"Organic compounds containing a peroxide group substituted by two alkyl groups."},{"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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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/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/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/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/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["glycoside (CHEBI:24400)","O-acyl carbohydrate (CHEBI:52782)","lipid (CHEBI:18059)","naphthoic acid (CHEBI:25483)","hexose (CHEBI:18133)","carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","oxanes (CHEBI:46942)","dicarboxylic acid (CHEBI:35692)","enone (CHEBI:51689)","enol (CHEBI:33823)","secondary alcohol (CHEBI:35681)","organic peroxide (CHEBI:25702)","polyol (CHEBI:26191)","carboxylic acid (CHEBI:33575)","acetal (CHEBI:59769)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","primary alcohol (CHEBI:15734)","aldehyde (CHEBI:17478)","anthracenes (CHEBI:46955)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","fatty acid derivative (CHEBI:61697)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","benzenoid aromatic compound (CHEBI:33836)","naphthalenes (CHEBI:25477)","monosaccharide (CHEBI:35381)","benzoic acids (CHEBI:22723)","hydroxybenzoic acid (CHEBI:24676)","ketone (CHEBI:17087)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic oxide (CHEBI:25701)","ether (CHEBI:25698)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty acyl glycosides of mono- and disaccharides (FA1301)","Fatty acyl glycosides (FA13)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":true,"class_results":["Anthraquinones and anthrones"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}