{"id":33184,"npaid":"NPA033184","original_name":"Hancockiamide F","mol_formula":"C31H32N2O6","mol_weight":"528.6050","exact_mass":"528.2260","inchikey":"KBQGWSPBIGCQSN-ODUIWNOOSA-N","smiles":"COC1=CC(CC(=O)CN(C(C)=O)[C@H](CNC(=O)/C=C/C2=CC=CC=C2)CC2=CC=CC=C2)=CC2=C1OCO2","cluster_id":9561,"node_id":6402,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C31H32N2O6/c1-22(34)33(20-27(35)16-25-17-28(37-2)31-29(18-25)38-21-39-31)26(15-24-11-7-4-8-12-24)19-32-30(36)14-13-23-9-5-3-6-10-23/h3-14,17-18,26H,15-16,19-21H2,1-2H3,(H,32,36)/b14-13+/t26-/m0/s1","m_plus_h":"529.2333","m_plus_na":"551.2152","origin_reference":{"doi":"10.1039/d0ob02243h","pmid":33242032,"authors":"Li, Hang; Lacey, Alastair E; Shu, Si; Kalaitzis, John A; Vuong, Daniel; Crombie, Andrew; Hu, Jinyu; Gilchrist, Cameron L M; Lacey, Ernest; Piggott, Andrew M; Chooi, Yit-Heng","title":"Hancockiamides: phenylpropanoid piperazines from Aspergillus hancockii are biosynthesised by a versatile dual single-module NRPS pathway.","journal":"Organic & Biomolecular Chemistry","year":2021,"volume":"19","issue":"3","pages":"587-595"},"origin_organism":{"id":10732,"type":"Fungus","genus":"Aspergillus","species":"hancockii","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":"10.1039/d0ob02243h","structure_smiles":"COC1=CC(CC(=O)CN(C(C)=O)[C@H](CNC(=O)/C=C/C2=CC=CC=C2)CC2=CC=CC=C2)=CC2=C1OCO2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002264"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000476","name":"Cinnamic acids and derivatives","chemont_id":"CHEMONTID:0000476","description":"Organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid."},"smiles":"COC1=CC(CC(=O)CN([C@H](CNC(=O)\\C=C\\C2=CC=CC=C2)CC2=CC=CC=C2)C(C)=O)=CC2=C1OCO2","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=KBQGWSPBIGCQSN-ODUIWNOOSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002810","name":"Cinnamic acid amides","chemont_id":"CHEMONTID:0002810","description":"Amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid."},"ancestors":["1,3-dioxoles","Acetals","Acetamides","Alkyl aryl ethers","Amphetamines and derivatives","Anisoles","Benzene and substituted derivatives","Benzenoids","Benzodioxoles","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cinnamic acid amides","Cinnamic acids and derivatives","Dioxoles","Ethers","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","N-acyl amines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Phenethylamines","Phenol ethers","Phenylpropanoids and polyketides","Tertiary carboxylic acid amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.","substituents":["Cinnamic acid amide","Amphetamine or derivatives","Benzodioxole","Anisole","Alkyl aryl ether","Benzenoid","N-acyl-amine","Monocyclic benzene moiety","Acetamide","Tertiary carboxylic acid amide","Meta-dioxole","Ketone","Carboxamide group","Oxacycle","Organoheterocyclic compound","Ether","Carboxylic acid derivative","Acetal","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002810","name":"Cinnamic acid amides","chemont_id":"CHEMONTID:0002810","description":"Amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000188","name":"Amphetamines and derivatives","chemont_id":"CHEMONTID:0000188","description":"Organic compounds containing or derived from 1-phenylpropan-2-amine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000296","name":"Benzodioxoles","chemont_id":"CHEMONTID:0000296","description":"Organic compounds containing a benzene ring fused to either isomers of dioxole. 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Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"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/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":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}