{"id":585,"npaid":"NPA000585","original_name":"Actinoramide B","mol_formula":"C32H48N6O9","mol_weight":"660.7690","exact_mass":"660.3483","inchikey":"AEHYYRHLFKWEDT-SZUFJOJHSA-N","smiles":"C[C@@H]([C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CCCNN2C(=O)[C@@H]([C@@H](C(C)C)O)NC(=O)COC)O)C(=O)N[C@H]3CCN(C3=O)C(=O)C","cluster_id":437,"node_id":395,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H48N6O9/c1-18(2)27(41)26(36-25(40)17-47-5)32(46)38-24(12-9-14-33-38)30(44)35-23(16-21-10-7-6-8-11-21)28(42)19(3)29(43)34-22-13-15-37(20(4)39)31(22)45/h6-8,10-11,18-19,22-24,26-28,33,41-42H,9,12-17H2,1-5H3,(H,34,43)(H,35,44)(H,36,40)/t19-,22-,23-,24-,26+,27+,28-/m0/s1","m_plus_h":"661.3556","m_plus_na":"683.3375","origin_reference":{"doi":"10.1016/j.tet.2011.04.051","pmid":21857753,"authors":"Nam, Sang-Jip; Kauffman, Christopher A.; Jensen, Paul R.; Fenical, William","title":"Isolation and characterization of actinoramides A-C, highly modified peptides from a marine Streptomyces sp","journal":"Tetrahedron","year":2011,"volume":"67","issue":"35","pages":"6707-6712"},"origin_organism":{"id":3898,"type":"Bacterium","genus":"Streptomyces","species":"sp.","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":"10.1016/j.tet.2011.04.051","structure_smiles":"C[C@@H]([C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CCCNN2C(=O)[C@@H]([C@@H](C(C)C)O)NC(=O)COC)O)C(=O)N[C@H]3CCN(C3=O)C(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010259"}],"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":"COCC(=O)N[C@H]([C@H](O)C(C)C)C(=O)N1NCCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](C)C(=O)N[C@H]1CCN(C(C)=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=AEHYYRHLFKWEDT-SZUFJOJHSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002010","name":"Hybrid peptides","chemont_id":"CHEMONTID:0002010","description":"Compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond."},"ancestors":["Acetamides","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid hydrazides","Carboxylic acid imides","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Diazinanes","Dicarboximides","Dipeptides","Ethers","Fatty Acyls","Fatty amides","Gamma amino acids and derivatives","Hybrid peptides","Hydrocarbon derivatives","Lactams","Leucine and derivatives","Lipids and lipid-like molecules","N-acyl amines","N-acyl-alpha amino acids and derivatives","N-acylpyrrolidines","N-substituted 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","Peptides","Peptidomimetics","Phenethylamines","Pyrrolidine-2-ones","Pyrrolidines","Pyrrolidones","Secondary alcohols","Secondary carboxylic acid amides"],"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 hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.","substituents":["Hybrid peptide","Alpha-dipeptide","Leucine or derivatives","N-acyl-alpha amino acid or derivatives","Alpha-amino acid amide","Gamma amino acid or derivatives","Alpha-amino acid or derivatives","Amphetamine or derivatives","N-acylpyrrolidine","1,2-diazinane","Fatty amide","Fatty acyl","Benzenoid","N-acyl-amine","Carboxylic acid imide, n-substituted","2-pyrrolidone","Pyrrolidone","Monocyclic benzene moiety","Carboxylic acid imide","Dicarboximide","Acetamide","Pyrrolidine","Secondary carboxylic acid amide","Lactam","Secondary alcohol","Carboxamide group","Carboxylic acid hydrazide","Organoheterocyclic compound","Azacycle","Ether","Carboxylic acid derivative","Dialkyl ether","Organonitrogen compound","Alcohol","Hydrocarbon derivative","Organic nitrogen compound","Carbonyl group","Organic oxide","Organic oxygen compound","Organopnictogen compound","Organooxygen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002010","name":"Hybrid peptides","chemont_id":"CHEMONTID:0002010","description":"Compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004830","name":"Dipeptides","chemont_id":"CHEMONTID:0004830","description":"Organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004329","name":"Leucine and derivatives","chemont_id":"CHEMONTID:0004329","description":"Compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001880","name":"Gamma amino acids and derivatives","chemont_id":"CHEMONTID:0001880","description":"Amino acids having a (-NH2) group attached to the gamma carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000188","name":"Amphetamines and derivatives","chemont_id":"CHEMONTID:0000188","description":"Organic compounds containing or derived from 1-phenylpropan-2-amine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003023","name":"N-acylpyrrolidines","chemont_id":"CHEMONTID:0003023","description":"N-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001658","name":"N-substituted carboxylic acid imides","chemont_id":"CHEMONTID:0001658","description":"Compounds comprising an N-substituted carboxylic acid imide group, with the general structure R1N(C(R2)=O)C(R3)=O (R2,R3=H, alkyl, aryl; R1=Anything but H)."},{"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/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002389","name":"Diazinanes","chemont_id":"CHEMONTID:0002389","description":"Organic compounds containing diazinane, a six-membered saturated heterocycle containing four carbon atoms and two nitrogen atoms."},{"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/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl group."},{"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/C0001165","name":"Carboxylic acid hydrazides","chemont_id":"CHEMONTID:0001165","description":"Carboxylic acid derivatives containing a carbonyl group in which the carbon is directly linked to a hydrazide group (N-N)."},{"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/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/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/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/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."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dipeptide (CHEBI:46761)","leucine derivative (CHEBI:47003)","N-acyl-amino acid (CHEBI:51569)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","amino acid amide (CHEBI:22475)","amphetamines (CHEBI:35338)","N-acylpyrrolidine (CHEBI:46766)","dicarboximide (CHEBI:35356)","pyrrolidin-2-ones (CHEBI:74223)","fatty amide (CHEBI:29348)","organic heterocyclic compound (CHEBI:24532)","organonitrogen heterocyclic compound (CHEBI:38101)","acetamides (CHEBI:22160)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","carbohydrazide (CHEBI:35363)","carboxamide (CHEBI:37622)","ether (CHEBI:25698)","carbonyl compound (CHEBI:36586)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","primary amine (CHEBI:32877)","pyrrolidines (CHEBI:38260)","pyrrolidinone (CHEBI:38275)","lipid (CHEBI:18059)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","peptidomimetic (CHEBI:63175)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}