{"id":8929,"npaid":"NPA008929","original_name":"Chloro-orienticin B","mol_formula":"C66H75Cl2N9O24","mol_weight":"1449.2710","exact_mass":"1447.4302","inchikey":"ATHQCOUEZPBNLP-GJIYAGCMSA-N","smiles":"CC1C(C(CC(O1)O[C@H]2C3C(=O)N[C@@H](C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)[C@H]6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)[C@H]([C@H](C(=O)N[C@H](C(=O)N6)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)OC9C(C(C(C(O9)CO)O)O)O)OC1=C(C=C2C=C1)Cl)O)O)O)C(=O)O)(C)N)O","cluster_id":1788,"node_id":1182,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24?,34-,35+,42?,44?,46?,47-,48+,49-,50?,51-,52?,53?,54?,55-,57?,65?,66?/m1/s1","m_plus_h":"1448.4375","m_plus_na":"1470.4194","origin_reference":{"doi":"10.7164/antibiotics.41.1506","pmid":3272137,"authors":"TSUJI, NAOKI; KAMIGAUCHI, TOSHIYUKI; KOBAYASHI, MASAAKI; TERUI, YOSHIHIRO","title":"New glycopeptide antibiotics: II. The isolation and structures of chloroorienticins","journal":"Journal of Antibiotics","year":1988,"volume":"41","issue":"10","pages":"1506-1510"},"origin_organism":{"id":3749,"type":"Bacterium","genus":"Amycolatopsis","species":"orientalis PA-45052","taxon":{"id":232,"name":"Amycolatopsis","rank":"genus","taxon_db":"lpsn","external_id":"515111","ncbi_id":1813,"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":224,"name":"Pseudonocardiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85010},{"id":225,"name":"Pseudonocardiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2070}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.41.1506","structure_smiles":"CC1C(C(CC(O1)O[C@H]2C3C(=O)N[C@@H](C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)[C@H]6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)[C@H]([C@H](C(=O)N[C@H](C(=O)N6)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)OC9C(C(C(C(O9)CO)O)O)O)OC1=C(C=C2C=C1)Cl)O)O)O)C(=O)O)(C)N)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0021087"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](OC5CC(C)(N)C(O)C(C)O5)C5NC(=O)C(NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3OC1OC(CO)C(O)C(O)C1O)c(Cl)c2","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=ATHQCOUEZPBNLP-GJIYAGCMSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["1,2-aminoalcohols","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acetals","Alcohols and polyols","Alkanolamines","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminoglycosides","Aminosaccharides","Aryl chlorides","Aryl halides","Azacyclic compounds","Benzenoids","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic peptides","Dialkylamines","Diarylethers","Ethers","Fatty Acyls","Fatty amides","Glycosyl compounds","Hydrocarbon derivatives","Lactams","Leucine and derivatives","Lipids and lipid-like molecules","Monoalkylamines","Monocarboxylic acids and derivatives","Monosaccharides","N-acyl amines","N-acyl-alpha amino acids and derivatives","O-glycosyl compounds","Oligopeptides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Peptides","Phenolic glycosides","Phenols","Polyols","Primary alcohols","Primary amines","Primary carboxylic acid amides","Secondary alcohols","Secondary amines","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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.","substituents":["Alpha-oligopeptide","Aminoglycoside core","Cyclic alpha peptide","Phenolic glycoside","Leucine or derivatives","N-acyl-alpha amino acid or derivatives","Alpha-amino acid amide","O-glycosyl compound","Glycosyl compound","Diaryl ether","N-substituted-alpha-amino acid","Alpha-amino acid or derivatives","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Amino saccharide","N-acyl-amine","Monosaccharide","Oxane","Fatty amide","Aryl chloride","Fatty acyl","Aryl halide","Benzenoid","Lactam","Amino acid or derivatives","Primary carboxylic acid amide","Secondary alcohol","Carboxamide group","Secondary carboxylic acid amide","1,2-aminoalcohol","Amino acid","Acetal","Oxacycle","Azacycle","Organoheterocyclic compound","Secondary amine","Carboxylic acid","Secondary aliphatic amine","Ether","Polyol","Monocarboxylic acid or derivatives","Primary amine","Organic oxide","Organopnictogen compound","Carbonyl group","Organic oxygen compound","Alcohol","Amine","Primary alcohol","Hydrocarbon derivative","Organic nitrogen compound","Organooxygen compound","Organonitrogen compound","Primary aliphatic amine","Organochloride","Organohalogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004831","name":"Oligopeptides","chemont_id":"CHEMONTID:0004831","description":"Organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000348","name":"Peptides","chemont_id":"CHEMONTID:0000348","description":"Compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001995","name":"Cyclic peptides","chemont_id":"CHEMONTID:0001995","description":"Compounds containing a cyclic moiety bearing a peptide backbone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000282","name":"Aminoglycosides","chemont_id":"CHEMONTID:0000282","description":"Molecules or a portion of a molecule composed of amino-modified sugars."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004165","name":"Phenolic glycosides","chemont_id":"CHEMONTID:0004165","description":"Organic compounds containing a phenolic structure attached to a glycosyl moiety. 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Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose."},{"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/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002463","name":"Diarylethers","chemont_id":"CHEMONTID:0002463","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002207","name":"O-glycosyl compounds","chemont_id":"CHEMONTID:0002207","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond."},{"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/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. 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Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' 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/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/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine group."},{"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/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["cyclic peptide (CHEBI:23449)","aminoglycoside (CHEBI:47779)","glycoside (CHEBI:24400)","leucine derivative (CHEBI:47003)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","organochlorine compound (CHEBI:36683)","monosaccharide (CHEBI:35381)","fatty amide (CHEBI:29348)","oxanes (CHEBI:46942)","amino alcohol (CHEBI:22478)","lactam (CHEBI:24995)","amino acid (CHEBI:33709)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","organonitrogen heterocyclic compound (CHEBI:38101)","carbonyl compound (CHEBI:36586)","polyol (CHEBI:26191)","secondary amino compound (CHEBI:50995)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","organic molecule (CHEBI:72695)","alkylamine (CHEBI:13759)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","primary alcohol (CHEBI:15734)","oligopeptide (CHEBI:25676)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","peptide (CHEBI:16670)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","amino sugar (CHEBI:28963)","organonitrogen compound (CHEBI:35352)","ether (CHEBI:25698)","benzenoid aromatic compound (CHEBI:33836)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","lipid (CHEBI:18059)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","amide (CHEBI:32988)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","secondary amine (CHEBI:32863)","primary amine (CHEBI:32877)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":true,"class_results":["Cyclic peptides","Vancomycins and Teicoplanins"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}