{"id":11117,"npaid":"NPA011117","original_name":"Stictamide B","mol_formula":"C36H46N6O8","mol_weight":"690.7980","exact_mass":"690.3377","inchikey":"ORWSPLPFCCECQV-BHSUFKTOSA-N","smiles":"C1=CC=C(C=C1)C[C@@H]([C@H](CC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCC3=CC=C(C=C3)O","cluster_id":3106,"node_id":2371,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C36H46N6O8/c37-36(38)39-19-5-9-28(40-32(46)10-4-8-23-11-15-26(43)16-12-23)34(48)42-29(20-24-6-2-1-3-7-24)31(45)22-33(47)41-30(35(49)50)21-25-13-17-27(44)18-14-25/h1-3,6-7,11-18,28-31,43-45H,4-5,8-10,19-22H2,(H,40,46)(H,41,47)(H,42,48)(H,49,50)(H4,37,38,39)/t28-,29+,30+,31+/m1/s1","m_plus_h":"691.3450","m_plus_na":"713.3269","origin_reference":{"doi":"10.1021/jo200241h","pmid":21500817,"authors":"Liang, Zhibin; Sorribas, Analia; Sulzmaier, Florian J.; Jimenez, Jorge I.; Wang, Xin; Sauvage, Thomas; Yoshida, Wesley Y.; Wang, Guangyi; Ramos, Joe W.; Williams, Philip G.","title":"Stictamides A-C, MMP12 inhibitors containing 4-amino-3-hydroxy-5- phenylpentanoic acid subunits","journal":"Journal of Organic Chemistry","year":2011,"volume":"76","issue":"10","pages":"3635-3643"},"origin_organism":{"id":3237,"type":"Fungus","genus":"Sticta","species":"sp.","taxon":{"id":865,"name":"Sticta","rank":"genus","taxon_db":"mycobank","external_id":"5234","ncbi_id":137528,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":787,"name":"Lecanoromycetes","rank":"class","taxon_db":"mycobank","external_id":"501486","ncbi_id":147547},{"id":859,"name":"Peltigerales","rank":"order","taxon_db":"mycobank","external_id":"90492","ncbi_id":388450},{"id":862,"name":"Lobariaceae","rank":"family","taxon_db":"mycobank","external_id":"80962","ncbi_id":129109}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/jo200241h","structure_smiles":"C1=CC=C(C=C1)C[C@@H]([C@H](CC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCC3=CC=C(C=C3)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009942"}],"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":"NC(N)=NCCC[C@@H](NC(=O)CCCC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CC(=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=ORWSPLPFCCECQV-BHSUFKTOSA-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":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty amides","Gamma amino acids and derivatives","Guanidines","Hybrid peptides","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","N-acyl amines","N-acyl-L-alpha-amino acids","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptidomimetics","Phenethylamines","Phenols","Phenylalanine and derivatives","Phenylpropanoic acids","Phenylpropanoids and polyketides","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols","Secondary carboxylic acid amides","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 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","Tyrosine or derivatives","Phenylalanine or derivatives","N-acyl-l-alpha-amino acid","N-acyl-alpha amino acid or derivatives","N-acyl-alpha-amino acid","Gamma amino acid or derivatives","Alpha-amino acid amide","3-phenylpropanoic-acid","Amphetamine or derivatives","Alpha-amino acid or derivatives","N-substituted-alpha-amino acid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Fatty acyl","Benzenoid","N-acyl-amine","Fatty amide","Monocyclic benzene moiety","Secondary carboxylic acid amide","Secondary alcohol","Guanidine","Carboxamide group","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboximidamide","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Alcohol","Aromatic homomonocyclic 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/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/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/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/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/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/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/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/C0000375","name":"Guanidines","chemont_id":"CHEMONTID:0000375","description":"Compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"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/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/C0003152","name":"Carboximidamides","chemont_id":"CHEMONTID:0003152","description":"Organonitrogen compounds with the general formula RN=CN(R')(R''), (R,R',R'' = H or organyl 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/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."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tyrosine derivative (CHEBI:62761)","phenylalanine derivative (CHEBI:25985)","N-acyl-L-alpha-amino acid (CHEBI:48927)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","amino acid amide (CHEBI:22475)","benzenes (CHEBI:22712)","carboxylic acid (CHEBI:33575)","amphetamines (CHEBI:35338)","phenols (CHEBI:33853)","fatty amide (CHEBI:29348)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","guanidines (CHEBI:24436)","dipolar compound (CHEBI:51151)","carbonyl compound (CHEBI:36586)","carboxylic acid anion (CHEBI:29067)","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)","N-acyl-amino acid (CHEBI:51569)","benzenoid aromatic compound (CHEBI:33836)","primary amine (CHEBI:32877)","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"]}}