{"id":17298,"npaid":"NPA017298","original_name":"Roquefortine A","mol_formula":"C18H22N2O2","mol_weight":"298.3860","exact_mass":"298.1681","inchikey":"GJSSYQDXZLZOLR-QMHBMSAFSA-N","smiles":"C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C","cluster_id":3783,"node_id":2839,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/t10-,15+,17+,18+/m0/s1","m_plus_h":"299.1754","m_plus_na":"321.1573","origin_reference":{"doi":"10.5281/zenodo.3541338","pmid":613945,"authors":"Polonsky, J; Merrien, M A; Scott, P M","title":"Roquefortine and isofumigaclavine A, alkaloids from Penicillium roqueforti","journal":"Annales de la Nutrition et de l'Alimentation","year":1977,"volume":"31","issue":"4-6","pages":"963-968"},"origin_organism":{"id":39,"type":"Fungus","genus":"Unknown-fungus","species":"sp.","taxon":{"id":1724,"name":"Unknown-fungus","rank":"genus","taxon_db":"mycobank","external_id":null,"ncbi_id":null,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.5281/zenodo.3541338","structure_smiles":"C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727059%Massbank:AC000554 Roquefortine A|Isofumigaclavine A|[(6aR,9S,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-10-yl] acetate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727261%Massbank:AC000550 Roquefortine A|Isofumigaclavine A|[(6aR,9S,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-10-yl] acetate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727414%Massbank:AC000551 Roquefortine A|Isofumigaclavine A|[(6aR,9S,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-10-yl] acetate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727432%Massbank:AC000552 Roquefortine A|Isofumigaclavine A|[(6aR,9S,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-10-yl] acetate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727589%Massbank:AC000553 Roquefortine A|Isofumigaclavine A|[(6aR,9S,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-10-yl] acetate%3"},{"external_db_name":"npmrd","external_db_code":"NP0021817"}],"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":"C[C@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC([C@H]2[C@@H]1OC(C)=O)=C34","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=GJSSYQDXZLZOLR-QMHBMSAFSA-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","Amino acids and derivatives","Amino acids, peptides, and analogues","Aralkylamines","Azacyclic compounds","Benzenoids","Benzoquinolines","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Clavines and derivatives","Ergoline and derivatives","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Indoloquinolines","Isoindoles and derivatives","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Piperidines","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","Indoloquinoline","Benzoquinoline","Pyrroloquinoline","Quinoline","3-alkylindole","Indole","Indole or derivatives","Isoindole or derivatives","Aralkylamine","Benzenoid","Piperidine","Heteroaromatic compound","Pyrrole","Amino acid or derivatives","Tertiary aliphatic amine","Tertiary amine","Carboxylic acid ester","Azacycle","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Organoheterocyclic compound","Organooxygen compound","Organic oxide","Organopnictogen compound","Organic oxygen compound","Hydrocarbon derivative","Organonitrogen compound","Carbonyl group","Organic nitrogen compound","Amine","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/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/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/C0000195","name":"Piperidines","chemont_id":"CHEMONTID:0000195","description":"Compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms."},{"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/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."},{"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/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/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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide 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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organonitrogen heterocyclic compound (CHEBI:38101)","organic heterotetracyclic compound (CHEBI:38163)","organic heterotricyclic compound (CHEBI:26979)","pyrroloquinoline (CHEBI:50918)","indoles (CHEBI:24828)","isoindoles (CHEBI:24897)","aralkylamine (CHEBI:18000)","piperidines (CHEBI:26151)","benzenoid aromatic compound (CHEBI:33836)","pyrroles (CHEBI:26455)","organic aromatic compound (CHEBI:33659)","tertiary amino compound (CHEBI:50996)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","carboxylic ester (CHEBI:33308)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","alkaloid (CHEBI:22315)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","quinolines (CHEBI:26513)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","tertiary amine (CHEBI:32876)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","oxygen molecular entity (CHEBI:25806)","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"]}}