{"id":6168,"npaid":"NPA006168","original_name":"Migrastatin","mol_formula":"C27H39NO7","mol_weight":"489.6090","exact_mass":"489.2727","inchikey":"OGYMUMAKGYYNHV-DGAGQXFWSA-N","smiles":"CC1/C=C(\\C(OC(=O)/C=C/CC/C=C/C(C1O)OC)C(C)C(=O)CCCC2CC(=O)NC(=O)C2)/C","cluster_id":1542,"node_id":1266,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H39NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/b12-7+,13-8+,18-14-","m_plus_h":"490.2800","m_plus_na":"512.2619","origin_reference":{"doi":"10.7164/antibiotics.53.1130","pmid":11132958,"authors":"Nakae; Yoshimoto; Sawa; Homma; Hamada; Takeuchi; Imoto","title":"Migrastatin, a new inhibitor of tumor cell migration from Streptomyces sp. MK929-43F1 taxonomy, fermentation, isolation and biological activities","journal":"Journal of Antibiotics","year":2000,"volume":"53","issue":"10","pages":"1130-1136"},"origin_organism":{"id":3062,"type":"Bacterium","genus":"Streptomyces","species":"sp. MK929-43F1","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":["10.1021/ja0349103"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.53.1130","structure_smiles":"CC1/C=C(\\C(OC(=O)/C=C/CC/C=C/C(C1O)OC)C(C)C(=O)CCCC2CC(=O)NC(=O)C2)/C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000177"},{"external_db_name":"npmrd","external_db_code":"NP0003576"},{"external_db_name":"npmrd","external_db_code":"NP0281211"}],"classyfire":{"class":{"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."},"smiles":"COC1\\C=C\\CC\\C=C\\C(=O)OC(C(C)C(=O)CCCC2CC(=O)NC(=O)C2)\\C(C)=C/C(C)C1O","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=OGYMUMAKGYYNHV-DGAGQXFWSA-N","subclass":null,"ancestors":["Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Azacyclic compounds","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acid imides","Carboxylic acids and derivatives","Chemical entities","Delta lactams","Dialkyl ethers","Dicarboximides","Enoate esters","Ethers","Hydrocarbon derivatives","Ketones","Lactams","Lactones","Macrolides and analogues","Monocarboxylic acids and derivatives","N-unsubstituted carboxylic acid imides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Phenylpropanoids and polyketides","Piperidinediones","Piperidines","Piperidinones","Secondary alcohols"],"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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.","substituents":["Macrolide","Piperidinedione","Delta-lactam","Piperidinone","Piperidine","Carboxylic acid imide","Dicarboximide","Carboxylic acid imide, n-unsubstituted","Enoate ester","Alpha,beta-unsaturated carboxylic ester","Carboxylic acid ester","Secondary alcohol","Lactone","Lactam","Ketone","Oxacycle","Azacycle","Organoheterocyclic compound","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Dialkyl ether","Ether","Hydrocarbon derivative","Organic oxygen compound","Organic nitrogen compound","Alcohol","Carbonyl group","Organonitrogen compound","Organooxygen compound","Organic oxide","Aliphatic heteromonocyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001582","name":"Piperidinediones","chemont_id":"CHEMONTID:0001582","description":"Compounds containing a piperidine ring which bears two ketones."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000164","name":"Delta lactams","chemont_id":"CHEMONTID:0000164","description":"Cyclic organic compounds containing a piperidin-2-one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001659","name":"N-unsubstituted carboxylic acid imides","chemont_id":"CHEMONTID:0001659","description":"Compounds comprising an N-unsubstituted carboxylic acid imide group, with the general structure R1N(C(R2)=O)C(R3)=O (R1,R2,R3=H, alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003626","name":"Enoate esters","chemont_id":"CHEMONTID:0003626","description":"An alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003033","name":"Dicarboximides","chemont_id":"CHEMONTID:0003033","description":"Carboxylic acid amides in which the two acyl groups linked to the central nitrogen atoms are carboacyl groups."},{"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/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/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/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/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/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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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/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":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["piperidones (CHEBI:48589)","delta-lactam (CHEBI:77727)","dicarboximide (CHEBI:35356)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","ketone (CHEBI:17087)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","ether (CHEBI:25698)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","piperidines (CHEBI:26151)","lactam (CHEBI:24995)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)"]},"npclassifier":{"isglycoside":false,"class_results":["Piperidine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Lysine alkaloids"]}}