{"id":26859,"npaid":"NPA026859","original_name":"Albogrisin C′","mol_formula":"C25H32N4O8","mol_weight":"516.5510","exact_mass":"516.2220","inchikey":"YEYKINSCCMSNJC-ZMTSPPIWSA-N","smiles":"CNC(=O)[C@H]1[C@@H](OC)C2(O)C3=CC=CC=C3NC(=O)[C@@]2(C(=O)N[C@@H](CCC(=O)O)C(=O)C=C(C)C)N1C","cluster_id":8131,"node_id":5525,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H32N4O8/c1-13(2)12-17(30)16(10-11-18(31)32)28-23(35)24-22(34)27-15-9-7-6-8-14(15)25(24,36)20(37-5)19(29(24)4)21(33)26-3/h6-9,12,16,19-20,36H,10-11H2,1-5H3,(H,26,33)(H,27,34)(H,28,35)(H,31,32)/t16-,19+,20+,24-,25?/m0/s1","m_plus_h":"517.2293","m_plus_na":"539.2112","origin_reference":{"doi":"10.1021/acs.orglett.9b03149","pmid":31613107,"authors":"Gao, Du; Zhou, Ting; Da, Lin-Tai; Bruhn, Torsten; Guo, Li-Li; Chen, Yu-Hang; Xu, Jun; Xu, Min-Juan","title":"Characterization and Nonenzymatic Transformation of Three Types of Alkaloids from Streptomyces albogriseolus MGR072 and Discovery of Inhibitors of Indoleamine 2,3-Dioxygenase","journal":"Organic Letters","year":2019,"volume":"21","issue":"21","pages":"8577-8581"},"origin_organism":{"id":9599,"type":"Bacterium","genus":"Streptomyces","species":"albogriseolus MGR072","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":"10.1021/acs.orglett.9b03149","structure_smiles":"CNC(=O)[C@H]1[C@@H](OC)C2(O)C3=CC=CC=C3NC(=O)[C@@]2(C(=O)N[C@@H](CCC(=O)O)C(=O)C=C(C)C)N1C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0020701"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001253","name":"Quinolines and derivatives","chemont_id":"CHEMONTID:0001253","description":"Compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene."},"smiles":"CO[C@@H]1[C@@H](N(C)[C@]2(C(O)=N[C@@H](CCC(O)=O)C(=O)C=C(C)C)C(O)=Nc3ccccc3C12O)C(O)=NC","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=YEYKINSCCMSNJC-ZMTSPPIWSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001734","name":"Pyrroloquinolines","chemont_id":"CHEMONTID:0001734","description":"Compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline."},"ancestors":["Acryloyl compounds","Alcohols and polyols","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Amino fatty acids","Aminoquinolines and derivatives","Aralkylamines","Azacyclic compounds","Benzenoids","Branched fatty acids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Dialkyl ethers","Enones","Ethers","Fatty Acyls","Fatty acids and conjugates","Gamma amino acids and derivatives","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy fatty acids","Ketones","Lipids and lipid-like molecules","Medium-chain fatty acids","Monocarboxylic acids and derivatives","N-alkylpyrrolidines","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Propargyl-type 1,3-dipolar organic compounds","Pyrrolidines","Pyrroloquinolines","Quinolines and derivatives","Tertiary alcohols","Tertiary amines","Trialkylamines","Unsaturated fatty acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as pyrroloquinolines. These are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline.","substituents":["Pyrroloquinoline","Gamma amino acid or derivatives","Aminoquinoline","Medium-chain fatty acid","Aralkylamine","Hydroxy fatty acid","Heterocyclic fatty acid","Branched fatty acid","Amino fatty acid","Fatty acyl","Fatty acid","Benzenoid","N-alkylpyrrolidine","Unsaturated fatty acid","Cyclic carboximidic acid","Alpha,beta-unsaturated ketone","Tertiary alcohol","Pyrrolidine","Enone","Acryloyl-group","Amino acid","Tertiary aliphatic amine","Tertiary amine","Ketone","Amino acid or derivatives","Azacycle","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Monocarboxylic acid or derivatives","Ether","Dialkyl ether","Carboxylic acid","Carboxylic acid derivative","Carboximidic acid derivative","Carboximidic acid","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Amine","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001734","name":"Pyrroloquinolines","chemont_id":"CHEMONTID:0001734","description":"Compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline."},"intermediate_nodes":[],"alternative_parents":[{"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/C0000053","name":"Aminoquinolines and derivatives","chemont_id":"CHEMONTID:0000053","description":"Organic compounds containing an amino group attached to a quinoline ring system."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003086","name":"Medium-chain fatty acids","chemont_id":"CHEMONTID:0003086","description":"Fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001989","name":"Heterocyclic fatty acids","chemont_id":"CHEMONTID:0001989","description":"Fatty acids containing a heterocyclic attached to the acyl chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000338","name":"Branched fatty acids","chemont_id":"CHEMONTID:0000338","description":"Fatty acids containing a branched chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003899","name":"Aralkylamines","chemont_id":"CHEMONTID:0003899","description":"Alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000489","name":"Amino fatty acids","chemont_id":"CHEMONTID:0000489","description":"Fatty acids containing an amine group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000339","name":"Unsaturated fatty acids","chemont_id":"CHEMONTID:0000339","description":"Fatty acids with a chain that contains at least one CC double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003449","name":"N-alkylpyrrolidines","chemont_id":"CHEMONTID:0003449","description":"Compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003881","name":"Cyclic carboximidic acids","chemont_id":"CHEMONTID:0003881","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002239","name":"Trialkylamines","chemont_id":"CHEMONTID:0002239","description":"Organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino group."},{"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/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/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/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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","aminoquinoline (CHEBI:36709)","medium-chain fatty acid (CHEBI:59554)","hydroxy fatty acid (CHEBI:24654)","heterocyclic fatty acid (CHEBI:48847)","branched-chain fatty acid (CHEBI:35819)","aralkylamine (CHEBI:18000)","amino fatty acid (CHEBI:59650)","unsaturated fatty acid (CHEBI:27208)","N-alkylpyrrolidine (CHEBI:46775)","benzenoid aromatic compound (CHEBI:33836)","tertiary alcohol (CHEBI:26878)","enone (CHEBI:51689)","carboximidic acid (CHEBI:48378)","olefinic compound (CHEBI:78840)","tertiary amino compound (CHEBI:50996)","ketone (CHEBI:17087)","amino acid (CHEBI:33709)","dipolar compound (CHEBI:51151)","carbonyl compound (CHEBI:36586)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","pyrroloquinoline (CHEBI:50918)","chemical entity (CHEBI:24431)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","quinolines (CHEBI:26513)","lipid (CHEBI:18059)","monocarboxylic acid (CHEBI:25384)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","pyrrolidines (CHEBI:38260)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","alpha,beta-unsaturated ketone (CHEBI:51721)","tertiary amine (CHEBI:32876)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acids and Conjugates (FA01)","Hydroxy fatty acids (FA0105)","Heterocyclic fatty acids (FA0115)","Branched fatty acids (FA0102)","Amino fatty acids (FA0110)","Unsaturated fatty acids (FA0103)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}