{"id":7532,"npaid":"NPA007532","original_name":"1'-o-acetylpaxilline","mol_formula":"C28H39NO","mol_weight":"405.6260","exact_mass":"405.3032","inchikey":"SYFJYRUTNACAQV-IPTPSVHJSA-N","smiles":"CC(=CCC[C@]1([C@@H]2CCC(=C)[C@H]([C@]2(CC[C@@H]1O)C)CC3=CNC4=CC=CC=C43)C)C","cluster_id":1983,"node_id":1017,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H39NO/c1-19(2)9-8-15-28(5)25-13-12-20(3)23(27(25,4)16-14-26(28)30)17-21-18-29-24-11-7-6-10-22(21)24/h6-7,9-11,18,23,25-26,29-30H,3,8,12-17H2,1-2,4-5H3/t23-,25-,26+,27-,28+/m1/s1","m_plus_h":"406.3105","m_plus_na":"428.2924","origin_reference":{"doi":"10.1248/cpb.37.1387","pmid":2630106,"authors":"Nozawa, K; Horie, Y; Udagawa, S; Kawai, K; Yamazaki, M","title":"Isolation of a new tremorgenic indoloditerpene, 1'-O-acetylpaxilline, from Emericella striata and distribution of paxilline in Emericella spp","journal":"Chemical and Pharmaceutical Bulletin","year":1989,"volume":"37","issue":"5","pages":"1387-1389"},"origin_organism":{"id":614,"type":"Fungus","genus":"Emericella","species":"striata","taxon":{"id":1244,"name":"Emericella","rank":"genus","taxon_db":"mycobank","external_id":"1772","ncbi_id":5071,"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":1240,"name":"Trichocomaceae","rank":"family","taxon_db":"mycobank","external_id":"81485","ncbi_id":28568}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1248/cpb.37.1387","structure_smiles":"CC(=CCC[C@]1([C@@H]2CCC(=C)[C@H]([C@]2(CC[C@@H]1O)C)CC3=CNC4=CC=CC=C43)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000854363%NCGC00380796-01_C28H39NO_2-Naphthalenol, decahydro-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylene%1!CCMSLIB00000854365%NCGC00380796-01_C28H39NO_2-Naphthalenol, decahydro-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylene%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971997%Suspect related to NCGC00380796-01_C28H39NO_2-Naphthalenol, decahydro-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylene-1-(4-methyl-3-penten-1-yl)-, (1S,2S,4aR,5R,8aR)- (predicted molecular formula: C19H41N7O5) with delta m/z 42.01 (putative explanation: Acetylation|Ser->Glu substitution|unspecified; atomic difference: 2C,2H,1O|2C,2H,1O|3N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012132200%Suspect related to NCGC00380796-01_C28H39NO_2-Naphthalenol, decahydro-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylene-1-(4-methyl-3-penten-1-yl)-, (1S,2S,4aR,5R,8aR)- (predicted molecular formula SIRIUS: C19H41N7O5 / BUDDY: C30H41NO2) with delta m/z 42.01 (putative explanation: Acetylation|Ser->Glu substitution|unspecified; atomic difference: 2C,2H,1O|2C,2H,1O|3N) [M+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0014638"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=SYFJYRUTNACAQV-IPTPSVHJSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"CC(C)=CCC[C@]1(C)[C@@H](O)CC[C@]2(C)[C@H](CC3=CNC4=CC=CC=C34)C(=C)CC[C@@H]12","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=SYFJYRUTNACAQV-IPTPSVHJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},"ancestors":["3-alkylindoles","Alcohols and polyols","Azacyclic compounds","Benzenoids","Chemical entities","Cyclic alcohols and derivatives","Diterpenoids","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Lipids and lipid-like molecules","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Prenol lipids","Pyrroles","Secondary alcohols","Substituted pyrroles"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.","substituents":["Diterpenoid","3-alkylindole","Indole","Indole or derivatives","Substituted pyrrole","Benzenoid","Pyrrole","Cyclic alcohol","Heteroaromatic compound","Secondary alcohol","Organoheterocyclic compound","Azacycle","Hydrocarbon derivative","Alcohol","Organooxygen compound","Organonitrogen compound","Organopnictogen compound","Organic oxygen compound","Organic nitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"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/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/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/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/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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":["indoles (CHEBI:24828)","pyrroles (CHEBI:26455)","benzenoid aromatic compound (CHEBI:33836)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","diterpenoid (CHEBI:23849)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C20 isoprenoids (diterpenes) (PR0104)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Indole-Diterpenoid alkaloids (Penitrems)"],"pathway_results":["Alkaloids","Terpenoids"],"superclass_results":["Tryptophan alkaloids"]}}