{"id":5172,"npaid":"NPA005172","original_name":"VM54159","mol_formula":"C28H35N3O4","mol_weight":"477.6050","exact_mass":"477.2628","inchikey":"XNXXZRQPTAQILV-PYGUQFFJSA-N","smiles":"C[C@H]1CCN2[C@]13C[C@@H]4[C@](C2)(C[C@@]5(C4(C)C)C6=C(C7=C(C=C6)OC(C=CO7)(C)C)NC5=O)N(C3=O)C","cluster_id":193,"node_id":181,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H35N3O4/c1-16-9-11-31-15-26-14-27(25(4,5)19(26)13-28(16,31)23(33)30(26)6)17-7-8-18-21(20(17)29-22(27)32)34-12-10-24(2,3)35-18/h7-8,10,12,16,19H,9,11,13-15H2,1-6H3,(H,29,32)/t16-,19-,26+,27+,28+/m0/s1","m_plus_h":"478.2701","m_plus_na":"500.2520","origin_reference":{"doi":"10.7164/antibiotics.44.492","pmid":2061192,"authors":"Blanchflower, Simon E; Banks, Rhona M; Everett, Jeremy R; MANGER, BRIAN R; READING, CHRISTOPHER","title":"New paraherquamide antibiotics with anthelmintic activity","journal":"Journal of Antibiotics","year":1991,"volume":"44","issue":"5","pages":"492-497"},"origin_organism":{"id":1220,"type":"Bacterium","genus":"Nocardiopsis","species":"gilva YIM 90087","taxon":{"id":221,"name":"Nocardiopsis","rank":"genus","taxon_db":"lpsn","external_id":"516184","ncbi_id":2013,"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":219,"name":"Nocardiopsaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":83676}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.44.492","structure_smiles":"C[C@H]1CCN2[C@]13C[C@@H]4[C@](C2)(C[C@@]5(C4(C)C)C6=C(C7=C(C=C6)OC(C=CO7)(C)C)NC5=O)N(C3=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00009972029%Suspect related to NCGC00380805-01_C28H35N3O4_(1R,3S,5R,7S,12S)-4,4,4',4',12,14-Hexamethyl-4'H,13H-spiro[9,14-diazatetracyclo[5.5.2.0~1,9~.0~3,7~]tetradecane-5,8'-[1,4]dioxepino[2,3-g]indole]-9',13(10'H)-dione (predicted molecular formula: C22H33N5O6) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012132231%Suspect related to NCGC00380805-01_C28H35N3O4_(1R,3S,5R,7S,12S)-4,4,4',4',12,14-Hexamethyl-4'H,13H-spiro[9,14-diazatetracyclo[5.5.2.0~1,9~.0~3,7~]tetradecane-5,8'-[1,4]dioxepino[2,3-g]indole]-9',13(10'H)-dione (predicted molecular formula SIRIUS: C28H35N3O3 / BUDDY: C28H35N3O3) with delta m/z -15.995 (putative explanation: Ser->Ala substitution|Tyr->Phe substitution|reduction; atomic difference: -1O|-1O|-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012132232%Suspect related to NCGC00380805-01_C28H35N3O4_(1R,3S,5R,7S,12S)-4,4,4',4',12,14-Hexamethyl-4'H,13H-spiro[9,14-diazatetracyclo[5.5.2.0~1,9~.0~3,7~]tetradecane-5,8'-[1,4]dioxepino[2,3-g]indole]-9',13(10'H)-dione (predicted molecular formula SIRIUS: C22H33N5O6 / BUDDY: C27H33N3O4) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009972028%Suspect related to NCGC00380805-01_C28H35N3O4_(1R,3S,5R,7S,12S)-4,4,4',4',12,14-Hexamethyl-4'H,13H-spiro[9,14-diazatetracyclo[5.5.2.0~1,9~.0~3,7~]tetradecane-5,8'-[1,4]dioxepino[2,3-g]indole]-9',13(10'H)-dione (predicted molecular formula: C28H35N3O3) with delta m/z -15.995 (putative explanation: Ser->Ala substitution|Tyr->Phe substitution|reduction; atomic difference: -1O|-1O|-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000850827%NCGC00380805-01_C28H35N3O4_(1R,3S,5R,7S,12S)-4,4,4',4',12,14-Hexamethyl-4'H,13H-spiro[9,14-diazatetr%1!CCMSLIB00000850998%NCGC00380805-01_C28H35N3O4_(1R,3S,5R,7S,12S)-4,4,4',4',12,14-Hexamethyl-4'H,13H-spiro[9,14-diazatetr%1"},{"external_db_name":"npmrd","external_db_code":"NP0009345"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=XNXXZRQPTAQILV-PYGUQFFJSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000130","name":"Azaspirodecane derivatives","chemont_id":"CHEMONTID:0000130","description":"Organic compounds containing a spirodecane moiety with at least one nitrogen atom."},"smiles":"C[C@H]1CCN2C[C@]34C[C@@]5(C(=O)NC6=C5C=CC5=C6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]12C(=O)N4C","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=XNXXZRQPTAQILV-PYGUQFFJSA-N","subclass":null,"ancestors":["1,4-dioxepines","Alkyl aryl ethers","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aralkylamines","Azacyclic compounds","Azaspirodecane derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Delta lactams","Diazinanes","Dioxepines","Ethers","Hydrocarbon derivatives","Indoles and derivatives","Indolines","Indolizidines","Lactams","N-alkylpiperazines","N-alkylpyrrolidines","N-methylpiperazines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Piperazines","Piperidines","Piperidinones","Pyrrolidines","Secondary carboxylic acid amides","Tertiary amines","Tertiary carboxylic acid amides","Trialkylamines"],"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 azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.","substituents":["Alpha-amino acid or derivatives","Azaspirodecane","Indole or derivatives","Dihydroindole","Indolizidine","1,4-dioxepine","Alkyl aryl ether","Delta-lactam","Dioxepine","Aralkylamine","N-alkylpiperazine","N-methylpiperazine","Piperidinone","1,4-diazinane","Benzenoid","N-alkylpyrrolidine","Piperazine","Piperidine","Tertiary carboxylic acid amide","Pyrrolidine","Amino acid or derivatives","Tertiary amine","Secondary carboxylic acid amide","Lactam","Tertiary aliphatic amine","Carboxamide group","Azacycle","Ether","Oxacycle","Carboxylic acid derivative","Amine","Hydrocarbon derivative","Organic nitrogen compound","Carbonyl group","Organic oxide","Organic oxygen compound","Organopnictogen compound","Organonitrogen compound","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000130","name":"Azaspirodecane derivatives","chemont_id":"CHEMONTID:0000130","description":"Organic compounds containing a spirodecane moiety with at least one nitrogen atom."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001146","name":"Indolines","chemont_id":"CHEMONTID:0001146","description":"Compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene  to form 2,3-dihydroindole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000251","name":"Indolizidines","chemont_id":"CHEMONTID:0000251","description":"Polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002942","name":"1,4-dioxepines","chemont_id":"CHEMONTID:0002942","description":"Dioxepines with the two ring oxygen atoms at position 1 and 4, respectively."},{"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/C0001581","name":"Piperidinones","chemont_id":"CHEMONTID:0001581","description":"Compounds containing a piperidine ring which bears a ketone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003899","name":"Aralkylamines","chemont_id":"CHEMONTID:0003899","description":"Alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000164","name":"Delta lactams","chemont_id":"CHEMONTID:0000164","description":"Cyclic organic compounds containing a piperidin-2-one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003358","name":"N-methylpiperazines","chemont_id":"CHEMONTID:0003358","description":"Organic compounds containing a piperazine ring where the nitrogen ring atom carries a methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"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/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/C0002239","name":"Trialkylamines","chemont_id":"CHEMONTID:0002239","description":"Organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen."},{"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/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/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/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."},{"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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","indoles (CHEBI:24828)","indolizines (CHEBI:38485)","oxacycle (CHEBI:38104)","aromatic ether (CHEBI:35618)","piperidones (CHEBI:48589)","aralkylamine (CHEBI:18000)","delta-lactam (CHEBI:77727)","N-methylpiperazine (CHEBI:46920)","benzenoid aromatic compound (CHEBI:33836)","N-alkylpyrrolidine (CHEBI:46775)","carboxamide (CHEBI:37622)","tertiary amino compound (CHEBI:50996)","organonitrogen heterocyclic compound (CHEBI:38101)","organic molecule (CHEBI:72695)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","azaspiro compound (CHEBI:35624)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","ether (CHEBI:25698)","piperidines (CHEBI:26151)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","lactam (CHEBI:24995)","organic heteromonocyclic compound (CHEBI:25693)","piperazines (CHEBI:26144)","N-alkylpiperazine (CHEBI:46845)","pyrrolidines (CHEBI:38260)","amide (CHEBI:32988)","tertiary amine (CHEBI:32876)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Indole diketopiperazine alkaloids (L-Trp, L-Pro)"],"pathway_results":["Alkaloids"],"superclass_results":["Peptide alkaloids"]}}