{"id":12491,"npaid":"NPA012491","original_name":"Agroclavine I","mol_formula":"C16H18N2","mol_weight":"238.3340","exact_mass":"238.1470","inchikey":"XJOOMMHNYOJWCZ-DZGCQCFKSA-N","smiles":"CC1=C[C@@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C","cluster_id":4686,"node_id":650,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15+/m0/s1","m_plus_h":"239.1543","m_plus_na":"261.1362","origin_reference":{"doi":"10.1016/s0040-4039(01)91162-1","pmid":null,"authors":"Sakharovsky, V.G.; Kozlovsky, A.G.","title":"THE CONFORMATIONAL STUDY OF THE NEW ERGOT ALKALOIDS AGROCLAVINE-I AND EPOXYAGROCLAVINE-I BY PROTON MAGNETIC RESONANCE SPECTROSCOPY","journal":"Tetrahedron Letters","year":1984,"volume":"25","issue":"1","pages":"109-112"},"origin_organism":{"id":4477,"type":"Fungus","genus":"Penicillium","species":"kapuscinskii strain UCM F-2156D","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0040-4039(01)91162-1","structure_smiles":"CC1=C[C@@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0176442"}],"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":"CN1CC(C)=C[C@@H]2[C@H]1CC1=CNC3=CC=CC2=C13","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=XJOOMMHNYOJWCZ-DZGCQCFKSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002747","name":"Clavines and derivatives","chemont_id":"CHEMONTID:0002747","description":"Hydroxy and dehydro derivatives of 6,8-dimethylergolenes and the corresponding ergolines."},"ancestors":["3-alkylindoles","Alkaloids and derivatives","Amines","Aralkylamines","Azacyclic compounds","Benzenoids","Benzoquinolines","Chemical entities","Clavines and derivatives","Ergoline and derivatives","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Isoindoles and derivatives","Organic compounds","Organic nitrogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organopnictogen compounds","Pyrroles","Pyrroloquinolines","Quinolines and derivatives","Tertiary amines","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 clavines and derivatives. These are hydroxy and dehydro derivatives of 6,8-dimethylergolenes and the corresponding ergolines.","substituents":["Clavine skeleton","Benzoquinoline","Pyrroloquinoline","Quinoline","3-alkylindole","Indole","Indole or derivatives","Isoindole or derivatives","Aralkylamine","Benzenoid","Pyrrole","Heteroaromatic compound","Tertiary aliphatic amine","Tertiary amine","Organoheterocyclic compound","Azacycle","Amine","Organonitrogen compound","Hydrocarbon derivative","Organopnictogen compound","Organic nitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002747","name":"Clavines and derivatives","chemont_id":"CHEMONTID:0002747","description":"Hydroxy and dehydro derivatives of 6,8-dimethylergolenes and the corresponding ergolines."},"intermediate_nodes":[],"alternative_parents":[{"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/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/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/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"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/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/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":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organonitrogen heterocyclic compound (CHEBI:38101)","organic heterotricyclic compound (CHEBI:26979)","pyrroloquinoline (CHEBI:50918)","indoles (CHEBI:24828)","isoindoles (CHEBI:24897)","aralkylamine (CHEBI:18000)","benzenoid aromatic compound (CHEBI:33836)","pyrroles (CHEBI:26455)","organic aromatic compound (CHEBI:33659)","tertiary amino compound (CHEBI:50996)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","alkaloid (CHEBI:22315)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","quinolines (CHEBI:26513)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","tertiary amine (CHEBI:32876)","ergoline alkaloid (CHEBI:60529)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Ergot alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}