{"id":12697,"npaid":"NPA012697","original_name":"TLN-05220","mol_formula":"C38H31N3O13","mol_weight":"737.6740","exact_mass":"737.1857","inchikey":"MTDCOQUZHPGJCX-UHFFFAOYSA-N","smiles":"CCC(C)C1=CC2=C(C(=O)C3=C(C2=O)C=CC4=C3C(=C5C(=C4OC)C(=C6C(=O)C=CC(=O)C6=C5O)O)O)C(=O)N1CC(=O)N7CC(NC(=O)C7C)C(=O)O","cluster_id":933,"node_id":805,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C38H31N3O13/c1-5-13(2)19-10-17-25(37(51)41(19)12-22(44)40-11-18(38(52)53)39-36(50)14(40)3)31(46)23-15(30(17)45)6-7-16-24(23)32(47)28-29(35(16)54-4)34(49)27-21(43)9-8-20(42)26(27)33(28)48/h6-10,13-14,18,47-49H,5,11-12H2,1-4H3,(H,39,50)(H,52,53)","m_plus_h":"738.1930","m_plus_na":"760.1749","origin_reference":{"doi":"10.1038/ja.2009.77","pmid":19680283,"authors":"Banskota, Arjun H.; Aouidate, Mustapha; Sorensen, Dan; Ibrahim, Ashraf; Piraee, Mahmood; Zazopoulos, Emmanuel; Alarco, Anne-Marie; Gourdeau, Henriette; Mellon, Christophe; Farnet, Chris M.; Falardeau, Pierre; McAlpine, James B.","title":"TLN-05220, TLN-05223, new Echinosporamicin-type antibiotics, and proposed revision of the structure of bravomicins","journal":"Journal of Antibiotics","year":2009,"volume":"62","issue":"10","pages":"565-570"},"origin_organism":{"id":4510,"type":"Bacterium","genus":"Micromonospora","species":"echinospora ssp. challisensis NRRL 12255","taxon":{"id":253,"name":"Micromonospora","rank":"genus","taxon_db":"lpsn","external_id":"516092","ncbi_id":1873,"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":246,"name":"Micromonosporales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85008},{"id":247,"name":"Micromonosporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":28056}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2009.77","structure_smiles":"CCC(C)C1=CC2=C(C(=O)C3=C(C2=O)C=CC4=C3C(=C5C(=C4OC)C(=C6C(=O)C=CC(=O)C6=C5O)O)O)C(=O)N1CC(=O)N7CC(NC(=O)C7C)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001062"},{"external_db_name":"npmrd","external_db_code":"NP0008672"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000022","name":"Naphthacenes","chemont_id":"CHEMONTID:0000022","description":"Compounds containing a naphthacene moiety, which is a polyaromatic hydrocarbon made of four linearly fused benzene rings."},"smiles":"CCC(C)C1=CC2=C(C(=O)N1CC(=O)N1CC(N=C(O)C1C)C(O)=O)C(=O)C1=C(C=CC3=C(OC)C4=C(C(O)=C5C(=O)C=CC(=O)C5=C4O)C(O)=C13)C2=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=MTDCOQUZHPGJCX-UHFFFAOYSA-N","subclass":null,"ancestors":["Alcohols and polyols","Alkyl aryl ethers","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Anisoles","Anthracenes","Anthraquinones","Azacyclic compounds","Benzenediols","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Hydropyridines","Hydroquinones","Isoquinoline quinones","Isoquinolines and derivatives","Isoquinolones and derivatives","Lactams","Monocarboxylic acids and derivatives","Naphthacenes","Naphthalenes","Naphthols and derivatives","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","Phenanthrenes and derivatives","Phenanthrols","Phenol ethers","Phenols","Polyols","Propargyl-type 1,3-dipolar organic compounds","Pyridines and derivatives","Pyridinones","Tertiary carboxylic acid amides","Vinylogous acids","Vinylogous amides"],"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 naphthacenes. These are compounds containing a naphthacene moiety, which is a polyaromatic hydrocarbon made of four linearly fused benzene rings.","substituents":["Tetracene","1,4-anthraquinone","Anthraquinone","Phenanthrol","Phenanthrene","Isoquinoline quinone","1-naphthol","Isoquinolone","Isoquinoline","Alpha-amino acid or derivatives","Hydroquinone","Anisole","Pyridinone","Alkyl aryl ether","Pyridine","Heteroaromatic compound","Vinylogous amide","Vinylogous acid","Cyclic carboximidic acid","Tertiary carboxylic acid amide","Lactam","Carboxamide group","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Polyol","Monocarboxylic acid or derivatives","Ether","Carboxylic acid","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000022","name":"Naphthacenes","chemont_id":"CHEMONTID:0000022","description":"Compounds containing a naphthacene moiety, which is a polyaromatic hydrocarbon made of four linearly fused benzene rings."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000151","name":"Anthraquinones","chemont_id":"CHEMONTID:0000151","description":"Organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003007","name":"Phenanthrols","chemont_id":"CHEMONTID:0003007","description":"Compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002567","name":"Isoquinoline quinones","chemont_id":"CHEMONTID:0002567","description":"Isoquinoline derivative with a structure containing a 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vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"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/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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl 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/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. 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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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["anthraquinone (CHEBI:22580)","phenanthrol (CHEBI:25962)","isoquinolines (CHEBI:24922)","naphthols (CHEBI:25392)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","hydroquinones (CHEBI:24646)","methoxybenzene (CHEBI:51683)","pyridone (CHEBI:38183)","aromatic ether (CHEBI:35618)","enone (CHEBI:51689)","enamine (CHEBI:47989)","enol (CHEBI:33823)","carboxamide (CHEBI:37622)","organic aromatic compound (CHEBI:33659)","carboximidic acid (CHEBI:48378)","lactam (CHEBI:24995)","dipolar compound (CHEBI:51151)","polyol (CHEBI:26191)","carbonyl compound (CHEBI:36586)","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)","tetracenes (CHEBI:51270)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","anthracenes (CHEBI:46955)","phenanthrenes (CHEBI:25961)","organic heterocyclic compound (CHEBI:24532)","naphthalenes (CHEBI:25477)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","phenols (CHEBI:33853)","benzenediols (CHEBI:33570)","pyridines (CHEBI:26421)","dihydropyridine (CHEBI:50075)","oxygen molecular entity (CHEBI:25806)","ether (CHEBI:25698)","amide (CHEBI:32988)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}