{"id":10623,"npaid":"NPA010623","original_name":"Microviridin E","mol_formula":"C82H100N14O25","mol_weight":"1681.7750","exact_mass":"1680.6984","inchikey":"QDZJROXCJYRFCT-GJAORIDRSA-N","smiles":"C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O1)NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC2=O)CC4=CC=C(C=C4)O)CO)CC5=CC=CC=C5)CCC(=O)OC)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)O)CC7=CC=C(C=C7)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)C","cluster_id":2347,"node_id":141,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C82H100N14O25/c1-44-69(95-78(114)64(43-98)93-72(108)56(84-45(2)99)35-46-13-6-4-7-14-46)80(116)90-58(37-48-19-25-51(100)26-20-48)74(110)85-54-17-10-11-33-83-66(103)40-59(75(111)92-62(82(118)119)39-50-23-29-53(102)30-24-50)88-71(107)55(31-32-67(104)120-3)86-73(109)57(36-47-15-8-5-9-16-47)87-76(112)60(41-68(105)121-44)89-77(113)63(42-97)94-79(115)65-18-12-34-96(65)81(117)61(91-70(54)106)38-49-21-27-52(101)28-22-49/h4-9,13-16,19-30,44,54-65,69,97-98,100-102H,10-12,17-18,31-43H2,1-3H3,(H,83,103)(H,84,99)(H,85,110)(H,86,109)(H,87,112)(H,88,107)(H,89,113)(H,90,116)(H,91,106)(H,92,111)(H,93,108)(H,94,115)(H,95,114)(H,118,119)/t44-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,69+/m1/s1","m_plus_h":"1681.7057","m_plus_na":"1703.6876","origin_reference":{"doi":"10.1016/0040-4020(96)00377-8","pmid":null,"authors":"Shin, Hee Jae; Murakami, Masahiro; Matsuda, Hisashi; Yamaguchi, Katsumi","title":"Microviridins D-F, serine protease inhibitors from the cyanobacterium Oscillatoria agardhii (NIES-204)","journal":"Tetrahedron","year":1996,"volume":"52","issue":"24","pages":"8159-8168"},"origin_organism":{"id":360,"type":"Bacterium","genus":"Cyanobacterium","species":"sp.","taxon":{"id":470,"name":"Cyanobacterium","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":102234,"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":469,"name":"Cyanobacteriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/0040-4020(96)00377-8","structure_smiles":"C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O1)NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC2=O)CC4=CC=C(C=C4)O)CO)CC5=CC=CC=C5)CCC(=O)OC)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)O)CC7=CC=C(C=C7)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003298","name":"Polypeptides","chemont_id":"CHEMONTID:0003298","description":"Peptides containing ten or more amino acid residues."},"smiles":"COC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CC(=O)O[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC(C)=O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCCNC(=O)C[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N2","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=QDZJROXCJYRFCT-GJAORIDRSA-N","subclass":null,"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 peptides","Fatty Acyls","Fatty acid esters","Fatty amides","Hydrocarbon derivatives","Lactams","Lactones","Lipids and lipid-like molecules","Macrolactams","Macrolides and analogues","Methyl esters","N-acyl-L-alpha-amino acids","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Organic Polymers","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Peptides","Phenethylamines","Phenols","Phenylalanine and derivatives","Phenylpropanoic acids","Phenylpropanoids and polyketides","Polypeptides","Primary alcohols","Pyrrolidines","Secondary carboxylic acid amides","Serine and derivatives","Tertiary carboxylic acid amides","Tricarboxylic acids and derivatives","Tyrosine and derivatives"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003297","name":"Organic Polymers","chemont_id":"CHEMONTID:0003297","description":"Organic compounds, generally large molecules or macromolecules, which are composed of many repeating units."},"description":"This compound belongs to the class of organic compounds known as polypeptides. 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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/C0004316","name":"Serine and derivatives","chemont_id":"CHEMONTID:0004316","description":"Compounds containing serine or a derivative thereof resulting from reaction of serine 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/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/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/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000331","name":"Fatty amides","chemont_id":"CHEMONTID:0000331","description":"Carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine."},{"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/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"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."},{"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/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/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/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. 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Pnictogens are p-block element atoms that are in the group 15 of the periodic table."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["cyclic peptide (CHEBI:23449)","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)","serine derivative (CHEBI:26649)","benzenes (CHEBI:22712)","carboxylic acid (CHEBI:33575)","amphetamines (CHEBI:35338)","carbonyl compound (CHEBI:36586)","phenols (CHEBI:33853)","fatty acid ester (CHEBI:35748)","fatty amide (CHEBI:29348)","acetamides (CHEBI:22160)","carboxylic ester (CHEBI:33308)","pyrrolidines (CHEBI:38260)","carboxamide (CHEBI:37622)","lactone (CHEBI:25000)","lactam (CHEBI:24995)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","carboxylic acid anion (CHEBI:29067)","organic molecule (CHEBI:72695)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","polypeptide (CHEBI:15841)","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)","lipid (CHEBI:18059)","amide (CHEBI:32988)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","polymer (CHEBI:60027)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)","Fatty esters (FA07)","Fatty amides (FA08)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides","RiPPs"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}