{"id":17369,"npaid":"NPA017369","original_name":"Esperamicin A2","mol_formula":"C57H76N4O22S4","mol_weight":"1297.5090","exact_mass":"1296.3834","inchikey":"HPRFQGMNEDASPB-VPVVSHQUSA-N","smiles":"CC1C(C(C(C(O1)O[C@H]2C#C/C=C\\C#C[C@@]\\3(C(C(=O)C(=C2/C3=C\\CSSSC)NC(=O)OC)OC4CC(C(C(O4)C)OC(=O)C5=CC(=C(C=C5NC(=O)C(=C)OC)OC)OC)O)O)OC6CC(C(CO6)NC)OC)O)NOC7CC(C(C(O7)C)SC)O","cluster_id":2157,"node_id":1720,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C57H76N4O22S4/c1-27-45(61-83-43-24-36(63)51(84-11)29(3)77-43)47(64)50(80-41-25-38(71-7)34(58-5)26-75-41)55(78-27)79-37-17-15-13-14-16-19-57(69)32(18-20-86-87-85-12)44(37)46(60-56(68)74-10)48(65)52(57)81-42-23-35(62)49(28(2)76-42)82-54(67)31-21-39(72-8)40(73-9)22-33(31)59-53(66)30(4)70-6/h13-14,18,21-22,27-29,34-38,41-43,45,47,49-52,55,58,61-64,69H,4,20,23-26H2,1-3,5-12H3,(H,59,66)(H,60,68)/b14-13-,32-18+/t27?,28?,29?,34?,35?,36?,37-,38?,41?,42?,43?,45?,47?,49?,50?,51?,52?,55?,57+/m0/s1","m_plus_h":"1297.3907","m_plus_na":"1319.3726","origin_reference":{"doi":"10.7164/antibiotics.38.1605","pmid":4077737,"authors":"KONISHI, MASATAKA; OHKUMA, HIROAKI; SAITOH, KYO-ICHIRO; KAWAGUCHI, HIROSHI; GOLIK, JERZY; DUBAY, GEORGE; GROENEWOLD, GARY; KRISHNAN, BALA; DOYLE, TERRENCE W","title":"Esperamicins, a novel class of potent antitumor antibiotics","journal":"Journal of Antibiotics","year":1985,"volume":"38","issue":"11","pages":"1605-1609"},"origin_organism":{"id":5251,"type":"Bacterium","genus":"Actinomadura","species":"verrucosospora, strain H964-62","taxon":{"id":217,"name":"Actinomadura","rank":"genus","taxon_db":"lpsn","external_id":"517407","ncbi_id":1988,"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":205,"name":"Streptosporangiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85012},{"id":215,"name":"Thermomonosporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2012}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.38.1605","structure_smiles":"CC1C(C(C(C(O1)O[C@H]2C#C/C=C\\C#C[C@@]\\3(C(C(=O)C(=C2/C3=C\\CSSSC)NC(=O)OC)OC4CC(C(C(O4)C)OC(=O)C5=CC(=C(C=C5NC(=O)C(=C)OC)OC)OC)O)O)OC6CC(C(CO6)NC)OC)O)NOC7CC(C(C(O7)C)SC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0021342"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"CNC1COC(CC1OC)OC1C(O)C(NOC2CC(O)C(SC)C(C)O2)C(C)OC1O[C@H]1C#C\\C=C/C#C[C@]2(O)C(OC3CC(O)C(OC(=O)c4cc(OC)c(OC)cc4NC(=O)C(=C)OC)C(C)O3)C(=O)C(NC(=O)OC)=C1\\C2=C/CSSSC","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=HPRFQGMNEDASPB-VPVVSHQUSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000176","name":"Benzoic acids and derivatives","chemont_id":"CHEMONTID:0000176","description":"Organic compounds containing a carboxylic acid substituent attached to a benzene ring."},"ancestors":["Acetals","Acylaminobenzoic acid and derivatives","Alcohols and polyols","Alkyl aryl ethers","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Anilides","Aniline and substituted anilines","Anisoles","Benzene and substituted derivatives","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carbamate esters","Carbamic acids and derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Dialkyl ethers","Dialkylamines","Dialkylthioethers","Dimethoxybenzenes","Ethers","Glycosyl compounds","Hydrocarbon derivatives","Ketones","M-methoxybenzoic acids and derivatives","Methoxyanilines","Methoxybenzenes","Methoxybenzoic acids and derivatives","Methylcarbamates","Monocarboxylic acids and derivatives","Monosaccharides","N-arylamides","N-organohydroxylamines","O-glycosyl compounds","Organic acids and derivatives","Organic carbonic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic trisulfides","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Oxacyclic compounds","Oxanes","P-methoxybenzoic acids and derivatives","Phenol ethers","Phenoxy compounds","Secondary alcohols","Secondary amines","Secondary carboxylic acid amides","Sulfenyl compounds","Tertiary alcohols","Thioethers","Vinylogous amides","Ynones"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. 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They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001373","name":"Ynones","chemont_id":"CHEMONTID:0001373","description":"Organic compounds containing the ynone functional group, an alpha,beta unsaturated ketone group with the general structure  RC#C-C(=O)R' (R'  not H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"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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Mixed acetals have different R' groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"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/C0003862","name":"Dialkylthioethers","chemont_id":"CHEMONTID:0003862","description":"Organosulfur compounds containing a thioether group that is substituted by two alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002228","name":"Dialkylamines","chemont_id":"CHEMONTID:0002228","description":"Organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen."},{"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/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/C0000158","name":"N-organohydroxylamines","chemont_id":"CHEMONTID:0000158","description":"Organic compounds comprising the hydroxylamine functional group, with the general structure R1ON(R2)R3 (R1,R3=H, organyl; R2 = organyl)."},{"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. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["methoxybenzoic acid (CHEBI:25238)","glycoside (CHEBI:24400)","dimethoxybenzene (CHEBI:51681)","benzoate ester (CHEBI:36054)","substituted aniline (CHEBI:48975)","methoxybenzene (CHEBI:51683)","anilide (CHEBI:13248)","benzenes (CHEBI:22712)","aromatic amide (CHEBI:62733)","carbonyl compound (CHEBI:36586)","cyclohexenones (CHEBI:48953)","aromatic ether (CHEBI:35618)","ynone (CHEBI:51723)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","enone (CHEBI:51689)","enamine (CHEBI:47989)","tertiary alcohol (CHEBI:26878)","carbamate ester (CHEBI:23003)","organic trisulfide (CHEBI:78493)","carboxamide (CHEBI:37622)","carboxylic ester (CHEBI:33308)","secondary alcohol (CHEBI:35681)","organooxygen compound (CHEBI:36963)","acetal (CHEBI:59769)","organosulfur compound (CHEBI:33261)","oxacycle (CHEBI:38104)","aliphatic sulfide (CHEBI:22327)","secondary amino compound (CHEBI:50995)","ether (CHEBI:25698)","hydroxylamines (CHEBI:24709)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","anilines (CHEBI:22562)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","alpha,beta-unsaturated ketone (CHEBI:51721)","organic heterocyclic compound (CHEBI:24532)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","carbon oxoacid (CHEBI:35605)","amide (CHEBI:32988)","organic sulfide (CHEBI:16385)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Enediynes"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}