{"id":1391,"npaid":"NPA001391","original_name":"Ergonine","mol_formula":"C30H37N5O5","mol_weight":"547.6560","exact_mass":"547.2795","inchikey":"XWTYUTWHTOOWSS-LHBBTEICSA-N","smiles":"CC[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C","cluster_id":391,"node_id":352,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H37N5O5/c1-5-29(28(38)35-25(16(2)3)27(37)34-11-7-10-23(34)30(35,39)40-29)32-26(36)18-12-20-19-8-6-9-21-24(19)17(14-31-21)13-22(20)33(4)15-18/h6,8-9,12,14,16,18,22-23,25,31,39H,5,7,10-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,25+,29-,30+/m1/s1","m_plus_h":"548.2868","m_plus_na":"570.2687","origin_reference":{"doi":"10.1139/v79-263","pmid":null,"authors":"Brunner, Rudolf; Stütz, Peter Leopold; Tscherter, Hans; Stadler, Paul Albert","title":"Isolation of ergovaline, ergoptine, and ergonine, new alkaloids of the peptide type, from ergot sclerotia","journal":"Canadian Journal of Chemistry","year":1979,"volume":"57","issue":"13","pages":"1638-1641"},"origin_organism":{"id":911,"type":"Fungus","genus":"Claviceps","species":"purpurea","taxon":{"id":941,"name":"Claviceps","rank":"genus","taxon_db":"mycobank","external_id":"1092","ncbi_id":5110,"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},{"id":938,"name":"Clavicipitaceae","rank":"family","taxon_db":"mycobank","external_id":"82061","ncbi_id":34397}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1139/v79-263","structure_smiles":"CC[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0057949"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002679","name":"Ergoline and derivatives","chemont_id":"CHEMONTID:0002679","description":"Compounds containing an ergoline moiety, which is structurally characterized by he presence of a 4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg] quinoline."},"smiles":"CC[C@@]1(NC(=O)[C@H]2CN(C)[C@@H]3CC4=CNC5=CC=CC(=C45)C3=C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)N2C1=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=XWTYUTWHTOOWSS-LHBBTEICSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002680","name":"Lysergic acids and derivatives","chemont_id":"CHEMONTID:0002680","description":"Alkaloids with a structure based on the lysergic acid skeleton."},"ancestors":["3-alkylindoles","Alkaloids and derivatives","Alkanolamines","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aralkylamines","Azacyclic compounds","Azolidines","Benzenoids","Benzoquinolines","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Diazinanes","Dipeptides","Ergoline and derivatives","Ergopeptines","Heteroaromatic compounds","Hybrid peptides","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Indoloquinolines","Isoindoles and derivatives","Lactams","Lysergamides","Lysergic acids and derivatives","N-acyl-alpha amino acids and derivatives","N-alkylpiperazines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Orthocarboxylic acid derivatives","Oxacyclic compounds","Oxazolidines","Oxazolidinones","Peptides","Peptidomimetics","Piperazines","Pyrroles","Pyrrolidines","Pyrroloquinolines","Quinoline carboxamides","Quinoline-3-carboxamides","Quinolines and derivatives","Secondary carboxylic acid amides","Tertiary amines","Tertiary carboxylic acid amides","Trialkylamines"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000279","name":"Alkaloids and derivatives","chemont_id":"CHEMONTID:0000279","description":"Naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus."},"description":"This compound belongs to the class of organic compounds known as ergopeptines. These are ergoline derivatives that contain a tripeptide structure attached to the basic ergoline ring in the same location as the amide group of the lysergic acid derivatives.","substituents":["Hybrid peptide","Ergopeptine","Alpha-dipeptide","Lysergic acid amide","Indoloquinoline","Benzoquinoline","Quinoline-3-carboxamide","N-acyl-alpha amino acid or derivatives","Pyrroloquinoline","Quinoline","Alpha-amino acid or derivatives","3-alkylindole","Indole","Indole or derivatives","Isoindole or derivatives","Aralkylamine","N-alkylpiperazine","1,4-diazinane","Benzenoid","Oxazolidinone","Piperazine","Pyrrolidine","Pyrrole","Heteroaromatic compound","Tertiary carboxylic acid amide","Oxazolidine","Carboxamide group","Amino acid or derivatives","Lactam","Tertiary aliphatic amine","Tertiary amine","Orthocarboxylic acid derivative","Secondary carboxylic acid amide","Organoheterocyclic compound","Carboxylic acid derivative","Oxacycle","Azacycle","Alkanolamine","Amine","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Carbonyl group","Organic oxygen compound","Organic nitrogen compound","Organonitrogen compound","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002030","name":"Ergopeptines","chemont_id":"CHEMONTID:0002030","description":"Ergoline derivatives that contain a tripeptide structure attached to the basic ergoline ring in the same location as the amide group of the lysergic acid derivatives."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002010","name":"Hybrid peptides","chemont_id":"CHEMONTID:0002010","description":"Compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004830","name":"Dipeptides","chemont_id":"CHEMONTID:0004830","description":"Organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002746","name":"Lysergamides","chemont_id":"CHEMONTID:0002746","description":"Amides of Lysergic acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000061","name":"Indoloquinolines","chemont_id":"CHEMONTID:0000061","description":"Polycyclic aromatic compounds containing an indole fused to a quinoline."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001908","name":"Benzoquinolines","chemont_id":"CHEMONTID:0001908","description":"Organic compounds containing a benzene fused to a quinoline ring system."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002252","name":"Quinoline-3-carboxamides","chemont_id":"CHEMONTID:0002252","description":"Quinolines in which the quinoline ring system is substituted by one carboxamide group at the 3-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001734","name":"Pyrroloquinolines","chemont_id":"CHEMONTID:0001734","description":"Compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004196","name":"3-alkylindoles","chemont_id":"CHEMONTID:0004196","description":"Compounds containing an indole moiety that carries an alkyl chain at the 3-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001819","name":"Isoindoles and derivatives","chemont_id":"CHEMONTID:0001819","description":"Polycyclic compounds containing an isoindole moiety, which is structurally characterized by a cyclohexadiene fused to a pyrrole ring."},{"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/C0003357","name":"N-alkylpiperazines","chemont_id":"CHEMONTID:0003357","description":"Organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000196","name":"Oxazolidinones","chemont_id":"CHEMONTID:0000196","description":"Compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone 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/C0000218","name":"Pyrrolidines","chemont_id":"CHEMONTID:0000218","description":"Compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000090","name":"Pyrroles","chemont_id":"CHEMONTID:0000090","description":"Compounds containing a pyrrole ring, which is a five-member aromatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/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/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/C0001236","name":"Orthocarboxylic acid derivatives","chemont_id":"CHEMONTID:0001236","description":"Organic compounds containing the orhtocarboxylic acid functional group, with the RC(X)(X)X (R=H, alkyl, aryl; X=OH, alkoxy, aryloxy, substituted amino, etc.)."},{"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/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/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/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 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/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/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/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":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["peptide (CHEBI:16670)","dipeptide (CHEBI:46761)","ergoline alkaloid (CHEBI:60529)","organonitrogen heterocyclic compound (CHEBI:38101)","organic heterotetracyclic compound (CHEBI:38163)","organic heterotricyclic compound (CHEBI:26979)","quinolines (CHEBI:26513)","carboxamide (CHEBI:37622)","pyrroloquinoline (CHEBI:50918)","N-acyl-amino acid (CHEBI:51569)","indoles (CHEBI:24828)","isoindoles (CHEBI:24897)","aralkylamine (CHEBI:18000)","N-alkylpiperazine (CHEBI:46845)","oxazolidinone (CHEBI:55374)","benzenoid aromatic compound (CHEBI:33836)","pyrrolidines (CHEBI:38260)","pyrroles (CHEBI:26455)","organic aromatic compound (CHEBI:33659)","organic molecular entity (CHEBI:50860)","tertiary amino compound (CHEBI:50996)","lactam (CHEBI:24995)","amino alcohol (CHEBI:22478)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","pnictogen molecular entity (CHEBI:33302)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","peptide ergot alkaloid (CHEBI:25904)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","peptidomimetic (CHEBI:63175)","amino acid (CHEBI:33709)","alkaloid (CHEBI:22315)","organic heterocyclic compound (CHEBI:24532)","organonitrogen compound (CHEBI:35352)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","piperazines (CHEBI:26144)","oxazolidines (CHEBI:38329)","amide (CHEBI:32988)","tertiary amine (CHEBI:32876)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Ergot alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}