{"id":11987,"npaid":"NPA011987","original_name":"3-normeridamycin","mol_formula":"C44H73NO12","mol_weight":"808.0630","exact_mass":"807.5133","inchikey":"UNSKIISCJFJWTL-WIDVRGBZSA-N","smiles":"CC/C/1=C\\CC(OC(=O)C2CCCN2C(=O)C(=O)C3(C(CCC(O3)CC(C(C(CC(CC(/C(=C/C(CC(C1O)C)C)/C)O)O)O)C)O)C)O)/C(=C/C(C)C(C)O)/C","cluster_id":4559,"node_id":3335,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C44H73NO12/c1-10-32-14-16-39(27(5)20-25(3)31(9)46)56-43(54)35-12-11-17-45(35)42(53)41(52)44(55)29(7)13-15-34(57-44)23-38(50)30(8)37(49)22-33(47)21-36(48)26(4)18-24(2)19-28(6)40(32)51/h14,18,20,24-25,28-31,33-40,46-51,55H,10-13,15-17,19,21-23H2,1-9H3/b26-18+,27-20+,32-14+","m_plus_h":"808.5206","m_plus_na":"830.5025","origin_reference":{"doi":"10.1038/ja.2006.26","pmid":16724459,"authors":"Summers, Mia Y.; Leighton, Margaret; Liu, Danni; Pong, Kevin; Graziani, Edmund I.","title":"3-Normeridamycin: A potent non-immunosuppressive immunophilin ligand is neuroprotective in dopaminergic neurons","journal":"Journal of Antibiotics","year":2006,"volume":"59","issue":"3","pages":"184-189"},"origin_organism":{"id":4388,"type":"Bacterium","genus":"Streptomyces","species":"sp. LL-C31037","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":"10.1038/ja.2006.26","structure_smiles":"CC/C/1=C\\CC(OC(=O)C2CCCN2C(=O)C(=O)C3(C(CCC(O3)CC(C(C(CC(CC(/C(=C/C(CC(C1O)C)C)/C)O)O)O)C)O)C)O)/C(=C/C(C)C(C)O)/C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006384"},{"external_db_name":"npmrd","external_db_code":"NP0300144"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001900","name":"Macrolide lactams","chemont_id":"CHEMONTID:0001900","description":"Cyclic polyketides containing  both a cyclic amide and a cyclic ester group."},"smiles":"CC\\C1=C/CC(OC(=O)C2CCCN2C(=O)C(=O)C2(O)OC(CCC2C)CC(O)C(C)C(O)CC(O)CC(O)\\C(C)=C\\C(C)CC(C)C1O)C(\\C)=C\\C(C)C(C)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=UNSKIISCJFJWTL-WIDVRGBZSA-N","subclass":null,"ancestors":["Alcohols and polyols","Alpha amino acid esters","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Ethers","Hemiacetals","Hydrocarbon derivatives","Ketones","Lactams","Lactones","Macrolide lactams","Macrolides and analogues","Monocarboxylic acids and derivatives","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","Phenylpropanoids and polyketides","Polyols","Pyrrolidines","Secondary alcohols","Tertiary carboxylic acid amides"],"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 macrolide lactams. These are cyclic polyketides containing  both a cyclic amide and a cyclic ester group.","substituents":["Macrolide lactam","Alpha-amino acid ester","Macrolide","Alpha-amino acid or derivatives","Oxane","Pyrrolidine","Tertiary carboxylic acid amide","Carboxamide group","Carboxylic acid ester","Hemiacetal","Ketone","Lactam","Lactone","Secondary alcohol","Monocarboxylic acid or derivatives","Oxacycle","Polyol","Azacycle","Carboxylic acid derivative","Organoheterocyclic compound","Hydrocarbon derivative","Organic oxide","Alcohol","Carbonyl group","Organic oxygen compound","Organic nitrogen compound","Organonitrogen compound","Organooxygen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001900","name":"Macrolide lactams","chemont_id":"CHEMONTID:0001900","description":"Cyclic polyketides containing  both a cyclic amide and a cyclic ester group."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000394","name":"Alpha amino acid esters","chemont_id":"CHEMONTID:0000394","description":"Ester derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},{"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/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000218","name":"Pyrrolidines","chemont_id":"CHEMONTID:0000218","description":"Compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001092","name":"Hemiacetals","chemont_id":"CHEMONTID:0001092","description":"Compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["alpha-amino acid ester (CHEBI:46874)","macrolide (CHEBI:25106)","oxanes (CHEBI:46942)","carboxamide (CHEBI:37622)","pyrrolidines (CHEBI:38260)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","hemiacetal (CHEBI:5653)","ketone (CHEBI:17087)","lactam (CHEBI:24995)","lactone (CHEBI:25000)","polyol (CHEBI:26191)","organonitrogen heterocyclic compound (CHEBI:38101)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","carbonyl compound (CHEBI:36586)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","nitrogen molecular entity (CHEBI:51143)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)"]},"npclassifier":{"isglycoside":true,"class_results":["Ascomycins and Rapamycins"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}