{"id":11740,"npaid":"NPA011740","original_name":"Microviridin B","mol_formula":"C84H106N16O24","mol_weight":"1723.8600","exact_mass":"1722.7566","inchikey":"SSXIRHWTKBSKKV-DBBDCZJTSA-N","smiles":"C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)CC[C@H](NC(=O)[C@@H]3CCC(=O)OC[C@@H](C(=O)N[C@@H](CC(=O)O1)C(=O)N[C@H](C(=O)N3)CC4=CC5=CC=CC=C5N4)NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC2=O)CC7=CC=C(C=C7)O)C(=O)N[C@@H](CC8=CC=C(C=C8)O)C(=O)O)CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC9=CC=CC=C9)NC(=O)C","cluster_id":2347,"node_id":141,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C84H106N16O24/c1-43(2)34-58-76(113)89-55-18-11-12-32-85-66(105)30-28-56(75(112)96-63(84(121)122)37-49-22-26-53(104)27-23-49)90-74(111)57-29-31-68(107)123-42-64(97-80(117)65-19-13-33-100(65)83(120)62(95-73(55)110)36-48-20-24-52(103)25-21-48)79(116)93-61(78(115)92-60(77(114)91-57)39-51-38-50-16-9-10-17-54(50)88-51)40-69(108)124-45(4)71(82(119)94-58)99-81(118)70(44(3)101)98-67(106)41-86-72(109)59(87-46(5)102)35-47-14-7-6-8-15-47/h6-10,14-17,20-27,38,43-45,55-65,70-71,88,101,103-104H,11-13,18-19,28-37,39-42H2,1-5H3,(H,85,105)(H,86,109)(H,87,102)(H,89,113)(H,90,111)(H,91,114)(H,92,115)(H,93,116)(H,94,119)(H,95,110)(H,96,112)(H,97,117)(H,98,106)(H,99,118)(H,121,122)/t44-,45-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,70+,71+/m1/s1","m_plus_h":"1723.7639","m_plus_na":"1745.7458","origin_reference":{"doi":"10.1016/0040-4020(95)00645-o","pmid":null,"authors":"Okino, Tatsufumi; Matsuda, Hisashi; Murakami, Masahiro; Yamaguchi, Katsumi","title":"New microviridins, elastase inhibitors from the blue-green alga Microcystis aeruginosa","journal":"Tetrahedron","year":1995,"volume":"51","issue":"39","pages":"10679-10686"},"origin_organism":{"id":4347,"type":"Bacterium","genus":"Microcystis","species":"aeruginosa (NIES-298)","taxon":{"id":472,"name":"Microcystis","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1125,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":466,"name":"Chroococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1118},{"id":471,"name":"Microcystaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1890449}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/0040-4020(95)00645-o","structure_smiles":"C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)CC[C@H](NC(=O)[C@@H]3CCC(=O)OC[C@@H](C(=O)N[C@@H](CC(=O)O1)C(=O)N[C@H](C(=O)N3)CC4=CC5=CC=CC=C5N4)NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC2=O)CC7=CC=C(C=C7)O)C(=O)N[C@@H](CC8=CC=C(C=C8)O)C(=O)O)CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC9=CC=CC=C9)NC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000592"}],"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":"CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(C)=O)[C@@H](C)O)[C@@H](C)OC(=O)C[C@@H]2NC(=O)[C@@H]3COC(=O)CC[C@H](NC(=O)[C@H](CC4=CC5=CC=CC=C5N4)NC2=O)C(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N3)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=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=SSXIRHWTKBSKKV-DBBDCZJTSA-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","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 esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic depsipeptides","Depsipeptides","Fatty Acyls","Fatty amides","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Lactams","Lactones","Lipids and lipid-like molecules","Macrolactams","Macrolides and analogues","N-acyl amines","N-acyl-L-alpha-amino acids","N-acyl-alpha amino acids","N-acyl-alpha amino 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","Peptidomimetics","Phenethylamines","Phenols","Phenylalanine and derivatives","Phenylpropanoic acids","Phenylpropanoids and polyketides","Pyrroles","Pyrrolidines","Secondary alcohols","Secondary carboxylic acid amides","Substituted pyrroles","Tertiary carboxylic acid amides","Tricarboxylic acids and derivatives","Tyrosine and derivatives"],"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","Tyrosine or derivatives","Phenylalanine or derivatives","N-acyl-l-alpha-amino acid","Macrolactam","Macrolide","N-acyl-alpha-amino acid","N-acyl-alpha amino acid or derivatives","Alpha-amino acid amide","3-phenylpropanoic-acid","N-substituted-alpha-amino acid","Alpha-amino acid or derivatives","Amphetamine or derivatives","Indole","Indole or derivatives","Tricarboxylic acid or derivatives","1-hydroxy-2-unsubstituted benzenoid","Phenol","Substituted pyrrole","Benzenoid","Monocyclic benzene moiety","Fatty amide","N-acyl-amine","Fatty acyl","Tertiary carboxylic acid amide","Pyrrolidine","Pyrrole","Heteroaromatic compound","Acetamide","Secondary carboxylic acid amide","Secondary alcohol","Carboxamide group","Carboxylic acid ester","Lactam","Lactone","Carboxylic acid","Carboxylic acid derivative","Organoheterocyclic compound","Oxacycle","Azacycle","Hydrocarbon derivative","Organic nitrogen compound","Organic oxide","Organic oxygen compound","Alcohol","Carbonyl group","Organooxygen compound","Organopnictogen compound","Organonitrogen compound","Aromatic heteropolycyclic 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/C0004319","name":"Tyrosine and derivatives","chemont_id":"CHEMONTID:0004319","description":"Compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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/C0004321","name":"Phenylalanine and derivatives","chemont_id":"CHEMONTID:0004321","description":"Compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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/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/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/C0004148","name":"N-acyl-L-alpha-amino acids","chemont_id":"CHEMONTID:0004148","description":"N-acylated alpha amino acids which have the L-configuration of the alpha-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/C0002551","name":"Phenylpropanoic acids","chemont_id":"CHEMONTID:0002551","description":"Compounds with a structure containing a benzene ring conjugated to a propanoic acid."},{"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/C0001986","name":"Tricarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001986","description":"Carboxylic acids containing exactly three carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002497","name":"Indoles","chemont_id":"CHEMONTID:0002497","description":"Compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole."},{"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/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"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/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/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/C0004144","name":"Heteroaromatic 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(forming an ester 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/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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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/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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tyrosine derivative (CHEBI:62761)","phenylalanine derivative (CHEBI:25985)","azamacrocycle (CHEBI:52898)","macrolide (CHEBI:25106)","N-acyl-L-alpha-amino acid (CHEBI:48927)","amino acid amide (CHEBI:22475)","benzenes (CHEBI:22712)","carboxylic acid (CHEBI:33575)","amphetamines (CHEBI:35338)","carbonyl compound (CHEBI:36586)","indoles (CHEBI:24828)","phenols (CHEBI:33853)","pyrroles (CHEBI:26455)","fatty amide (CHEBI:29348)","carboxamide (CHEBI:37622)","acetamides (CHEBI:22160)","organic aromatic compound (CHEBI:33659)","pyrrolidines (CHEBI:38260)","carboxylic ester (CHEBI:33308)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","lactone (CHEBI:25000)","carboxylic acid anion (CHEBI:29067)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","cyclodepsipeptide (CHEBI:35213)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","N-acyl-amino acid (CHEBI:51569)","benzenoid aromatic compound (CHEBI:33836)","primary amine (CHEBI:32877)","organic heterocyclic compound (CHEBI:24532)","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)","depsipeptide (CHEBI:23643)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)","N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["RiPPs"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}