{"id":20563,"npaid":"NPA020563","original_name":"UCS1025A","mol_formula":"C20H25NO5","mol_weight":"359.4220","exact_mass":"359.1733","inchikey":"VUQSZZXQGQSRJA-TWKBTRLKSA-N","smiles":"C[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1C(=O)[C@@H]1C(=O)N2CC[C@H]3C(=O)O[C@@H]1[C@]32O","cluster_id":6467,"node_id":2315,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H25NO5/c1-10-6-7-11-4-2-3-5-12(11)14(10)16(22)15-17-20(25)13(19(24)26-17)8-9-21(20)18(15)23/h6-7,10-15,17,25H,2-5,8-9H2,1H3/t10-,11+,12-,13-,14-,15-,17-,20+/m0/s1","m_plus_h":"360.1806","m_plus_na":"382.1625","origin_reference":{"doi":"10.7164/antibiotics.53.294","pmid":10819301,"authors":"Nakai R; Ogawa H; Asai A; Ando K; Agatsuma T; Matsumiya S; Akinaga S; Yamashita Y; Mizukami T","title":"UCS1025A, a Novel Antibiotic Produced by Acremonium sp.","journal":"Journal of Antibiotics","year":2000,"volume":"53","issue":"3","pages":"294-296"},"origin_organism":{"id":5834,"type":"Fungus","genus":"Acremonium","species":"sp. KY4917","taxon":{"id":900,"name":"Acremonium","rank":"genus","taxon_db":"mycobank","external_id":"7028","ncbi_id":159075,"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":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125}]}},"syntheses":["10.1021/ja0574567","10.1021/ja0581999","10.1002/anie.201207800"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.53.294","structure_smiles":"C[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1C(=O)[C@@H]1C(=O)N2CC[C@H]3C(=O)O[C@@H]1[C@]32O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003291"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000220","name":"Pyrrolizidines","chemont_id":"CHEMONTID:0000220","description":"Compounds containing a pyrrolizidine, which is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom."},"smiles":"CC1C=CC2CCCCC2C1C(=O)C1C2OC(=O)C3CCN(C1=O)C23O","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=VUQSZZXQGQSRJA-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001323","name":"Pyrrolizidinones","chemont_id":"CHEMONTID:0001323","description":"Compounds containing a pyrrolizidine moiety which bears a ketone. Pyrrolizidine is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom."},"ancestors":["1,3-dicarbonyl compounds","Alkanolamines","Amines","Azacyclic compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Gamma butyrolactones","Hydrocarbon derivatives","Ketones","Lactams","Lactones","Monocarboxylic acids and derivatives","N-alkylpyrrolidines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxolanes","Pyrrolidine-2-ones","Pyrrolidines","Pyrrolidones","Pyrrolizidines","Pyrrolizidinones","Tertiary carboxylic acid amides"],"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 pyrrolizidinones. These are compounds containing a pyrrolizidine moiety which bears a ketone. Pyrrolizidine is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom.","substituents":["Pyrrolizidinone","Gamma butyrolactone","Pyrrolidone","2-pyrrolidone","1,3-dicarbonyl compound","N-alkylpyrrolidine","Tertiary carboxylic acid amide","Pyrrolidine","Oxolane","Carboxylic acid ester","Carboxamide group","Ketone","Lactam","Lactone","Oxacycle","Azacycle","Carboxylic acid derivative","Alkanolamine","Monocarboxylic acid or derivatives","Organic nitrogen compound","Hydrocarbon derivative","Carbonyl group","Organic oxygen compound","Organic oxide","Organonitrogen compound","Organooxygen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001323","name":"Pyrrolizidinones","chemont_id":"CHEMONTID:0001323","description":"Compounds containing a pyrrolizidine moiety which bears a ketone. Pyrrolizidine is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003031","name":"Pyrrolidine-2-ones","chemont_id":"CHEMONTID:0003031","description":"Pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003449","name":"N-alkylpyrrolidines","chemont_id":"CHEMONTID:0003449","description":"Compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001245","name":"Gamma butyrolactones","chemont_id":"CHEMONTID:0001245","description":"Compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000133","name":"1,3-dicarbonyl compounds","chemont_id":"CHEMONTID:0000133","description":"Carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group."},{"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/C0001967","name":"Oxolanes","chemont_id":"CHEMONTID:0001967","description":"Organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms."},{"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/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/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/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/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/C0002460","name":"Alkanolamines","chemont_id":"CHEMONTID:0002460","description":"Organic compounds that carry a hydroxy and an amino functional groups on an alkane backbone."},{"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/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":["pyrrolidin-2-ones (CHEBI:74223)","N-alkylpyrrolidine (CHEBI:46775)","gamma-lactone (CHEBI:37581)","carbonyl compound (CHEBI:36586)","carboxamide (CHEBI:37622)","oxolanes (CHEBI:26912)","lactam (CHEBI:24995)","ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","organonitrogen heterocyclic compound (CHEBI:38101)","amino alcohol (CHEBI:22478)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","organic heterobicyclic compound (CHEBI:27171)","cyclic ketone (CHEBI:3992)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","pyrrolidinone (CHEBI:38275)","lactone (CHEBI:25000)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","pyrrolizines (CHEBI:38522)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":[]}}