{"id":16119,"npaid":"NPA016119","original_name":"9-deacetylfumigaclavine C","mol_formula":"C21H28N2O","mol_weight":"324.4680","exact_mass":"324.2202","inchikey":"VCXCXXJJHZVDSD-GJGHSUIPSA-N","smiles":"C[C@H]1CN([C@@H]2CC3=C(NC4=CC=CC(=C34)[C@H]2[C@H]1O)C(C)(C)C=C)C","cluster_id":3783,"node_id":2839,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H28N2O/c1-6-21(3,4)20-14-10-16-18(19(24)12(2)11-23(16)5)13-8-7-9-15(22-20)17(13)14/h6-9,12,16,18-19,22,24H,1,10-11H2,2-5H3/t12-,16+,18+,19-/m0/s1","m_plus_h":"325.2275","m_plus_na":"347.2094","origin_reference":{"doi":"10.1021/np800700e","pmid":19256529,"authors":"Hui, Ming Ge; Zhi, Guo Yu; Zhang, Jie; Jun, Hua Wu; Ren, Xiang Tan","title":"Bioactive alkaloids from endophytic Aspergillus fumigatus","journal":"Journal of Natural Products","year":2009,"volume":"72","issue":"4","pages":"753-755"},"origin_organism":{"id":34,"type":"Fungus","genus":"Aspergillus","species":"fumigatus","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":"10.1021/np800700e","structure_smiles":"C[C@H]1CN([C@@H]2CC3=C(NC4=CC=CC(=C34)[C@H]2[C@H]1O)C(C)(C)C=C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008333"}],"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=C(NC4=CC=CC([C@H]2[C@H]1O)=C34)C(C)(C)C=C","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=VCXCXXJJHZVDSD-GJGHSUIPSA-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","Alcohols and polyols","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","Indoloquinolines","Isoindoles and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Piperidines","Pyrroles","Pyrroloquinolines","Quinolines and derivatives","Secondary alcohols","Substituted pyrroles","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","Substituted pyrrole","Heteroaromatic compound","Pyrrole","Tertiary aliphatic amine","Secondary alcohol","Tertiary amine","Organoheterocyclic compound","Azacycle","Alcohol","Organooxygen compound","Organonitrogen compound","Hydrocarbon derivative","Amine","Organic oxygen 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/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/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"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/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/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (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/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 heterotetracyclic compound (CHEBI:38163)","organic heterotricyclic compound (CHEBI:26979)","pyrroloquinoline (CHEBI:50918)","indoles (CHEBI:24828)","isoindoles (CHEBI:24897)","aralkylamine (CHEBI:18000)","pyrroles (CHEBI:26455)","piperidines (CHEBI:26151)","benzenoid aromatic compound (CHEBI:33836)","organic aromatic compound (CHEBI:33659)","tertiary amino compound (CHEBI:50996)","secondary alcohol (CHEBI:35681)","organic molecule (CHEBI:72695)","alkaloid (CHEBI:22315)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","quinolines (CHEBI:26513)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","tertiary amine (CHEBI:32876)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","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"]}}