{"id":14203,"npaid":"NPA014203","original_name":"UCA-1064-B","mol_formula":"C28H47NO","mol_weight":"413.6900","exact_mass":"413.3658","inchikey":"LWJFCIUPNNRGOA-SUDLYSKJSA-N","smiles":"C[C@H](CCC(C)C(C)C)C1CCN=C2[C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4)O)C)C","cluster_id":5102,"node_id":163,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H47NO/c1-18(2)19(3)7-8-20(4)24-13-16-29-26-23-10-9-21-17-22(30)11-14-27(21,5)25(23)12-15-28(24,26)6/h18-22,24,30H,7-17H2,1-6H3/t19?,20-,21?,22+,24?,27+,28-/m1/s1","m_plus_h":"414.3731","m_plus_na":"436.3550","origin_reference":{"doi":"10.7164/antibiotics.46.1312","pmid":8407596,"authors":"TAKAHASHI, ISAMI; MARUTA, RISA; ANDO, KATSUHIKO; YOSHIDA, MAYUMI; IWASAKI, TOSHIO; KANAZAWA, JUNJI; OKABE, MASAMI; TAMAOKI, TATSUYA","title":"UCA1064-B, a new antitumor antibiotic isolated from Wallemia sebi; Production, isolation and structural determination","journal":"Journal of Antibiotics","year":1993,"volume":"46","issue":"8","pages":"1312-1314"},"origin_organism":{"id":4480,"type":"Fungus","genus":"Wallemia","species":"sebi","taxon":{"id":1699,"name":"Wallemia","rank":"genus","taxon_db":"mycobank","external_id":"10428","ncbi_id":148959,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1696,"name":"Wallemiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501496","ncbi_id":431957},{"id":1697,"name":"Wallemiales","rank":"order","taxon_db":"mycobank","external_id":"501542","ncbi_id":431958},{"id":1698,"name":"Wallemiaceae","rank":"family","taxon_db":"mycobank","external_id":"81922","ncbi_id":431959}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.46.1312","structure_smiles":"C[C@H](CCC(C)C(C)C)C1CCN=C2[C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4)O)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022922"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000089","name":"Pyridines and derivatives","chemont_id":"CHEMONTID:0000089","description":"Compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms."},"smiles":"CC(C)C(C)CC[C@@H](C)C1CCN=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1CC3","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=LWJFCIUPNNRGOA-SUDLYSKJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002224","name":"Hydropyridines","chemont_id":"CHEMONTID:0002224","description":"Compounds containing a hydrogenated pyridine ring (i.e. containing less than the maximum number of double bonds.)."},"ancestors":["Alcohols and polyols","Azacyclic compounds","Chemical entities","Cyclic alcohols and derivatives","Hydrocarbon derivatives","Hydropyridines","Imines","Ketimines","Organic 1,3-dipolar compounds","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Propargyl-type 1,3-dipolar organic compounds","Pyridines and derivatives","Secondary alcohols","Tetrahydropyridines"],"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 tetrahydropyridines. These are derivatives of  pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.","substituents":["Tetrahydropyridine","Cyclic alcohol","Ketimine","Secondary alcohol","Azacycle","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Organic oxygen compound","Organooxygen compound","Organonitrogen compound","Alcohol","Imine","Organic nitrogen compound","Hydrocarbon derivative","Organopnictogen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001934","name":"Tetrahydropyridines","chemont_id":"CHEMONTID:0001934","description":"Derivatives of  pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001673","name":"Ketimines","chemont_id":"CHEMONTID:0001673","description":"Organic compounds bearing the ketimine functional group, with the general structure R2C=NR' ( R is not a hydrogen )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl 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/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/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":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["secondary alcohol (CHEBI:35681)","ketimine (CHEBI:33272)","organic hydroxy compound (CHEBI:33822)","dipolar compound (CHEBI:51151)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","tetrahydropyridine (CHEBI:26921)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","imine (CHEBI:24783)","organic heterocyclic compound (CHEBI:24532)","pyridines (CHEBI:26421)","dihydropyridine (CHEBI:50075)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cholestane steroids","Ergostane steroids"],"pathway_results":["Terpenoids"],"superclass_results":["Steroids"]}}