{"id":12639,"npaid":"NPA012639","original_name":"Delaminomycin A","mol_formula":"C29H43NO6","mol_weight":"501.6640","exact_mass":"501.3090","inchikey":"AEZPXPDCVAUXRV-CYGNKMLRSA-N","smiles":"CCC(C(C)/C=C/C=C/C(CC1C=CC2CC(CC(C2C1(C)C(=C3C(=O)C(NC3=O)O)O)C)C)O)O","cluster_id":4720,"node_id":3428,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C29H43NO6/c1-6-22(32)17(3)9-7-8-10-21(31)15-20-12-11-19-14-16(2)13-18(4)24(19)29(20,5)26(34)23-25(33)28(36)30-27(23)35/h7-12,16-22,24,28,31-32,34,36H,6,13-15H2,1-5H3,(H,30,35)/b9-7+,10-8+,26-23?","m_plus_h":"502.3163","m_plus_na":"524.2982","origin_reference":{"doi":"10.7164/antibiotics.46.979","pmid":8393852,"authors":"UENO, MITSUHIRO; SOMENO, TETSUYA; SAWA, RYUICHI; IINUMA, HIRONOBU; NAGANAWA, HIROSHI; ISHIZUKA, MASAAKI; TAKEUCHI, TOMIO","title":"Delaminomycins, novel nonpeptide extracellular matrix receptor antagonist and a new class of potent immunomodulator. II. Physico-chemical properties and structure elucidation of delaminomycin A","journal":"Journal of Antibiotics","year":1993,"volume":"46","issue":"6","pages":"979-984"},"origin_organism":{"id":4502,"type":"Bacterium","genus":"Streptomyces","species":"albulus MJ202-72F3","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.46.979","structure_smiles":"CCC(C(C)/C=C/C=C/C(CC1C=CC2CC(CC(C2C1(C)C(=C3C(=O)C(NC3=O)O)O)C)C)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022907"}],"classyfire":{"class":{"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."},"smiles":"CCC(O)C(C)\\C=C\\C=C\\C(O)CC1C=CC2CC(C)CC(C)C2C1(C)C(O)=C1C(=O)NC(O)C1=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=AEZPXPDCVAUXRV-CYGNKMLRSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001158","name":"Pyrrolidones","chemont_id":"CHEMONTID:0001158","description":"Compounds containing a pyrrolidine ring which bears a C=O group."},"ancestors":["Alcohols and polyols","Alkanolamines","Amines","Azacyclic compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Enols","Hydrocarbon derivatives","Ketones","Lactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Pyrrolidine-2-ones","Pyrrolidine-3-ones","Pyrrolidines","Pyrrolidones","Secondary alcohols","Secondary carboxylic acid amides","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as pyrrolidine-3-ones. These are pyrrolidines which bear a C=O group at position 3 of the pyrrolidine ring.","substituents":["2-pyrrolidone","3-pyrrolidone","Vinylogous acid","Carboxamide group","Ketone","Lactam","Secondary alcohol","Secondary carboxylic acid amide","Cyclic ketone","Alkanolamine","Enol","Carboxylic acid derivative","Azacycle","Organic oxygen compound","Organic nitrogen compound","Organooxygen compound","Organonitrogen compound","Carbonyl group","Organic oxide","Alcohol","Hydrocarbon derivative","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003032","name":"Pyrrolidine-3-ones","chemont_id":"CHEMONTID:0003032","description":"Pyrrolidines which bear a C=O group at position 3 of the pyrrolidine ring."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003031","name":"Pyrrolidine-2-ones","chemont_id":"CHEMONTID:0003031","description":"Pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring."},{"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/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/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/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/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. 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/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/C0002460","name":"Alkanolamines","chemont_id":"CHEMONTID:0002460","description":"Organic compounds that carry a hydroxy and an amino functional groups on an alkane backbone."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["pyrrolidin-2-ones (CHEBI:74223)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","cyclic ketone (CHEBI:3992)","organonitrogen heterocyclic compound (CHEBI:38101)","amino alcohol (CHEBI:22478)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","pyrrolidinone (CHEBI:38275)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","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)","ketone (CHEBI:17087)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["3-Decalinoyltetramic acids"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Cyclic polyketides"]}}