{"id":20711,"npaid":"NPA020711","original_name":"Sandramycin","mol_formula":"C60H76N12O16","mol_weight":"1221.3360","exact_mass":"1220.5502","inchikey":"WXIVYIYCEBUEHL-HLBGSBEJSA-N","smiles":"CC(C)[C@H]1C(=O)OC[C@@H](C(=O)N2CCCC[C@@H]2C(=O)NCC(=O)N(CC(=O)N([C@@H](C(=O)OC[C@H](C(=O)N3CCCC[C@@H]3C(=O)NCC(=O)N(CC(=O)N1C)C)NC(=O)C4=NC5=CC=CC=C5C=C4O)C(C)C)C)C)NC(=O)C6=NC7=CC=CC=C7C=C6O","cluster_id":5506,"node_id":2039,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C60H76N12O16/c1-33(2)51-59(85)87-31-39(65-55(81)49-43(73)25-35-17-9-11-19-37(35)63-49)57(83)71-23-15-13-21-41(71)53(79)62-28-46(76)68(6)30-48(78)70(8)52(34(3)4)60(86)88-32-40(66-56(82)50-44(74)26-36-18-10-12-20-38(36)64-50)58(84)72-24-16-14-22-42(72)54(80)61-27-45(75)67(5)29-47(77)69(51)7/h9-12,17-20,25-26,33-34,39-42,51-52,73-74H,13-16,21-24,27-32H2,1-8H3,(H,61,80)(H,62,79)(H,65,81)(H,66,82)/t39-,40+,41-,42-,51-,52+/m1/s1","m_plus_h":"1221.5575","m_plus_na":"1243.5394","origin_reference":{"doi":"10.7164/antibiotics.42.1763","pmid":2621159,"authors":"Matson JA; Bush JA","title":"Sandramycin, a novel antitumor antibiotic produced by a Nocardioides sp. Production, isolation, characterization and biological properties.","journal":"Journal of Antibiotics","year":1989,"volume":"42","issue":"12","pages":"1763-1767"},"origin_organism":{"id":5961,"type":"Bacterium","genus":"Nocardioides","species":"sp. ATCC 39419","taxon":{"id":264,"name":"Nocardioides","rank":"genus","taxon_db":"lpsn","external_id":"516183","ncbi_id":1839,"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":258,"name":"Propionibacteriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85009},{"id":263,"name":"Nocardioidaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":85015}]}},"syntheses":["10.1021/ol403319m"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.42.1763","structure_smiles":"CC(C)[C@H]1C(=O)OC[C@@H](C(=O)N2CCCC[C@@H]2C(=O)NCC(=O)N(CC(=O)N([C@@H](C(=O)OC[C@H](C(=O)N3CCCC[C@@H]3C(=O)NCC(=O)N(CC(=O)N1C)C)NC(=O)C4=NC5=CC=CC=C5C=C4O)C(C)C)C)C)NC(=O)C6=NC7=CC=CC=C7C=C6O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014454"}],"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":"[H][C@]12CCCCN1C(=O)[C@@]([H])(COC(=O)[C@@]([H])(C(C)C)N(C)C(=O)CN(C)C(=O)CN=C(O)[C@@]1([H])CCCCN1C(=O)[C@]([H])(COC(=O)[C@]([H])(C(C)C)N(C)C(=O)CN(C)C(=O)CN=C2O)NC(=O)C1=NC2=CC=CC=C2C=C1O)NC(=O)C1=NC2=CC=CC=C2C=C1O","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=WXIVYIYCEBUEHL-HLBGSBEJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001961","name":"Depsipeptides","chemont_id":"CHEMONTID:0001961","description":"Natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating."},"ancestors":["2-heteroaryl carboxamides","Alpha amino acid esters","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Cyclic depsipeptides","Depsipeptides","Dicarboxylic acids and derivatives","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxypyridines","Hydroxyquinolines","Lactams","Lactones","Macrolactams","Macrolide lactams","Macrolides and analogues","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","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Peptidomimetics","Phenylpropanoids and polyketides","Piperidines","Propargyl-type 1,3-dipolar organic compounds","Pyridinecarboxylic acids and derivatives","Pyridines and derivatives","Quinoline carboxamides","Quinolines and derivatives","Secondary carboxylic acid amides","Tertiary carboxylic acid amides","Vinylogous acids"],"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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.","substituents":["Cyclic depsipeptide","Macrolide lactam","Quinoline-2-carboxamide","N-acyl-alpha amino acid or derivatives","Macrolide","Macrolactam","Alpha-amino acid ester","Hydroxyquinoline","Quinoline","Alpha-amino acid or derivatives","Pyridine carboxylic acid or derivatives","2-heteroaryl carboxamide","Hydroxypyridine","Benzenoid","Pyridine","Piperidine","Dicarboxylic acid or derivatives","Heteroaromatic compound","Vinylogous acid","Cyclic carboximidic acid","Tertiary carboxylic acid amide","Secondary carboxylic acid amide","Lactone","Lactam","Carboxylic acid ester","Carboxamide group","Oxacycle","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","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/C0001994","name":"Cyclic depsipeptides","chemont_id":"CHEMONTID:0001994","description":"Natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. 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carboxamide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004151","name":"Hydroxypyridines","chemont_id":"CHEMONTID:0004151","description":"Organic compounds containing a pyridine ring substituted at one or more positions by a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000195","name":"Piperidines","chemont_id":"CHEMONTID:0000195","description":"Compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene 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group), where the carboximidic acid group is part of a cycle."},{"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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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/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/C0004139","name":"Azacyclic 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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":["lactam (CHEBI:24995)","macrolide (CHEBI:25106)","quinolines (CHEBI:26513)","carboxamide (CHEBI:37622)","N-acyl-amino acid (CHEBI:51569)","azamacrocycle (CHEBI:52898)","alpha-amino acid ester (CHEBI:46874)","hydroxyquinoline (CHEBI:38774)","aromatic carboxylic acid (CHEBI:33859)","pyridinemonocarboxylic acid (CHEBI:26420)","organic aromatic compound (CHEBI:33659)","hydroxypyridine (CHEBI:24745)","piperidines (CHEBI:26151)","dicarboxylic acid (CHEBI:35692)","benzenoid aromatic compound (CHEBI:33836)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboximidic acid (CHEBI:48378)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","dipolar compound (CHEBI:51151)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","cyclodepsipeptide (CHEBI:35213)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","pyridines (CHEBI:26421)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","oxygen molecular entity (CHEBI:25806)","peptidomimetic (CHEBI:63175)","depsipeptide (CHEBI:23643)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)","Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides","Depsipeptides"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Oligopeptides"]}}