{"id":18672,"npaid":"NPA018672","original_name":"Miuraenamide A","mol_formula":"C34H42BrN3O7","mol_weight":"684.6280","exact_mass":"683.2206","inchikey":"LOOHMHDNJMUEAT-SFHJFPFYSA-N","smiles":"CC1CC/C(=C/CCCC(=O)NC(C(=O)N(C(C(=O)N/C(=C(\\C2=CC=CC=C2)/OC)/C(=O)O1)CC3=CC(=C(C=C3)O)Br)C)C)/C","cluster_id":927,"node_id":800,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H42BrN3O7/c1-21-11-9-10-14-29(40)36-23(3)33(42)38(4)27(20-24-17-18-28(39)26(35)19-24)32(41)37-30(34(43)45-22(2)16-15-21)31(44-5)25-12-7-6-8-13-25/h6-8,11-13,17-19,22-23,27,39H,9-10,14-16,20H2,1-5H3,(H,36,40)(H,37,41)/b21-11+,31-30+","m_plus_h":"684.2279","m_plus_na":"706.2098","origin_reference":{"doi":"10.1038/ja.2006.55","pmid":17025014,"authors":"Iizuka, Takashi; Fudou, Ryosuke; Jojima, Yasuko; Ogawa, Sumie; Yamanaka, Shigeru; Inukai, Yasutaka; Ojika, Makoto","title":"Miuraenamides A and B, novel antimicrobial cyclic depsipeptides from a new slightly halophilic myxobacterium: Taxonomy, production, and biological properties","journal":"Journal of Antibiotics","year":2006,"volume":"59","issue":"7","pages":"385-391"},"origin_organism":{"id":97,"type":"Bacterium","genus":"Unknown-bacterium","species":"sp.","taxon":{"id":563,"name":"Unknown-bacterium","rank":"genus","taxon_db":"lpsn","external_id":null,"ncbi_id":null,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2006.55","structure_smiles":"CC1CC/C(=C/CCCC(=O)NC(C(=O)N(C(C(=O)N/C(=C(\\C2=CC=CC=C2)/OC)/C(=O)O1)CC3=CC(=C(C=C3)O)Br)C)C)/C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006593"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001813","name":"Peptidomimetics","chemont_id":"CHEMONTID:0001813","description":"Compounds containing non-peptidic structural elements that is capable of mimicking or antagonizing the biological action(s) of a natural parent peptide."},"smiles":"CO\\C(C1=CC=CC=C1)=C1\\NC(=O)C(CC2=CC(Br)=C(O)C=C2)N(C)C(=O)C(C)NC(=O)CCC\\C=C(C)\\CCC(C)OC1=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=LOOHMHDNJMUEAT-SFHJFPFYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001961","name":"Depsipeptides","chemont_id":"CHEMONTID:0001961","description":"Natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alpha amino acids and derivatives","Alpha,beta-unsaturated carboxylic esters","Amino acids and derivatives","Amino acids, peptides, and analogues","Aryl bromides","Aryl halides","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Bromobenzenes","Bromophenols","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic depsipeptides","Depsipeptides","Enoate esters","Halobenzenes","Halophenols","Hydrocarbon derivatives","Lactams","Lactones","Macrolactams","Macrolide lactams","Monocarboxylic acids and derivatives","O-bromophenols","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organobromides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Peptidomimetics","Phenols","Phenylpropanoids and polyketides","Secondary carboxylic acid amides","Tertiary carboxylic acid amides","Vinylogous esters"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.","substituents":["Cyclic depsipeptide","Macrolide lactam","Macrolactam","Alpha-amino acid or derivatives","2-bromophenol","2-halophenol","1-hydroxy-2-unsubstituted benzenoid","Phenol","Bromobenzene","Halobenzene","Aryl bromide","Aryl halide","Monocyclic benzene moiety","Benzenoid","Tertiary carboxylic acid amide","Enoate ester","Alpha,beta-unsaturated carboxylic ester","Vinylogous ester","Carboxamide group","Carboxylic acid ester","Lactam","Lactone","Secondary carboxylic acid amide","Organoheterocyclic compound","Azacycle","Oxacycle","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Organic oxide","Organopnictogen compound","Organic oxygen compound","Organic nitrogen compound","Carbonyl group","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Organohalogen compound","Organobromide","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001994","name":"Cyclic depsipeptides","chemont_id":"CHEMONTID:0001994","description":"Natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000064","name":"Macrolactams","chemont_id":"CHEMONTID:0000064","description":"Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.  They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002768","name":"O-bromophenols","chemont_id":"CHEMONTID:0002768","description":"Bromophenols carrying a iodine at the C2 position of the benzene ring."},{"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/C0001098","name":"Bromobenzenes","chemont_id":"CHEMONTID:0001098","description":"Organic compounds containing a bromine atom attached to a benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001029","name":"Aryl bromides","chemont_id":"CHEMONTID:0001029","description":"Organic compounds containing the acyl bromide functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/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/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/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/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/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/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/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/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/C0001515","name":"Organobromides","chemont_id":"CHEMONTID:0001515","description":"Compounds containing a chemical bond between a carbon atom and a bromine atom."},{"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/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."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["lactam (CHEBI:24995)","macrolide (CHEBI:25106)","azamacrocycle (CHEBI:52898)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","bromophenol (CHEBI:33624)","phenols (CHEBI:33853)","organobromine compound (CHEBI:37141)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","carboxamide (CHEBI:37622)","enoate ester (CHEBI:51702)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","cyclodepsipeptide (CHEBI:35213)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","benzenoid aromatic compound (CHEBI:33836)","halophenol (CHEBI:38856)","benzenes (CHEBI:22712)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","amide (CHEBI:32988)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)","peptidomimetic (CHEBI:63175)","depsipeptide (CHEBI:23643)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides","Depsipeptides"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Oligopeptides"]}}