{"id":32035,"npaid":"NPA032035","original_name":"Phomacin E","mol_formula":"C25H35NO5","mol_weight":"429.5570","exact_mass":"429.2515","inchikey":"UEQMQQKCTPJFDD-LTNGKSFESA-N","smiles":"CC1=C[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C(=O)CC(=O)C(=O)C[C@@H](CO)C1","cluster_id":57,"node_id":53,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H35NO5/c1-13(2)6-19-23-16(5)15(4)9-18-8-14(3)7-17(12-27)10-20(28)21(29)11-22(30)25(18,23)24(31)26-19/h8-9,13,16-19,23,27H,6-7,10-12H2,1-5H3,(H,26,31)/t16-,17+,18+,19+,23+,25-/m1/s1","m_plus_h":"430.2588","m_plus_na":"452.2407","origin_reference":{"doi":"10.1021/acschembio.9b00791","pmid":31815421,"authors":"Li, Hang; Wei, Haochen; Hu, Jinyu; Lacey, Ernest; Sobolev, Alexandre N; Stubbs, Keith A; Solomon, Peter S; Chooi, Yit-Heng","title":"Genomics-Driven Discovery of Phytotoxic Cytochalasans Involved in the Virulence of the Wheat Pathogen Parastagonospora nodorum.","journal":"ACS Chemical Biology","year":2020,"volume":"15","issue":"1","pages":"226-233"},"origin_organism":{"id":9426,"type":"Fungus","genus":"Parastagonospora","species":"nodorum SN15","taxon":{"id":667,"name":"Parastagonospora","rank":"genus","taxon_db":"mycobank","external_id":"804435","ncbi_id":1351751,"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":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860},{"id":663,"name":"Phaeosphaeriaceae","rank":"family","taxon_db":"mycobank","external_id":"81637","ncbi_id":5020}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acschembio.9b00791","structure_smiles":"CC1=C[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C(=O)CC(=O)C(=O)C[C@@H](CO)C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002205"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001821","name":"Cytochalasans","chemont_id":"CHEMONTID:0001821","description":"Fungal metabolites structurally characterized by the presence of an isoindolone nucleus fused to a macrocyclic ring, which can either a lactone, as in cytochalasin B, a carbonate, as in cytochalasin E, or a carbocycle, as in cytochalasin D,  H, and K."},"smiles":"CC(C)C[C@@H]1NC(=O)[C@]23[C@H]1[C@H](C)C(C)=C[C@@H]2C=C(C)C[C@H](CO)CC(=O)C(=O)CC3=O","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=UEQMQQKCTPJFDD-LTNGKSFESA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003768","name":"Aspochalasins","chemont_id":"CHEMONTID:0003768","description":"Cytochalasans with a structure in which the hydrogenated isoindole bears a 2-methylpropyl group."},"ancestors":["Alcohols and polyols","Alkaloids and derivatives","Alpha-diketones","Aspochalasins","Azacyclic compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cytochalasans","Diterpenoids","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Isoindoles","Isoindoles and derivatives","Isoindolines","Isoindolones","Ketones","Lactams","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","Prenol lipids","Pyrrolidine-2-ones","Pyrrolidines","Pyrrolidones"],"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 aspochalasins. These are cytochalasans with a structure in which the hydrogenated isoindole bears a 2-methylpropyl group.","substituents":["Carbocyclic aspochalasin skeleton","Aspochalasin skeleton","Isoindolone","Isoindole or derivatives","Isoindole","Isoindoline","1,3-diketone","1,3-dicarbonyl compound","2-pyrrolidone","Pyrrolidone","Pyrrolidine","Cyclic ketone","Secondary carboxylic acid amide","Lactam","Ketone","Carboxamide group","Azacycle","Organoheterocyclic compound","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Organonitrogen compound","Carbonyl group","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003768","name":"Aspochalasins","chemont_id":"CHEMONTID:0003768","description":"Cytochalasans with a structure in which the hydrogenated isoindole bears a 2-methylpropyl group."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001820","name":"Isoindolones","chemont_id":"CHEMONTID:0001820","description":"Aromatic polycyclic compounds that an isoindole bearing a ketone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000127","name":"Isoindoles","chemont_id":"CHEMONTID:0000127","description":"Heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003926","name":"Beta-diketones","chemont_id":"CHEMONTID:0003926","description":"Organic compounds containing two keto groups separated by a single carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003031","name":"Pyrrolidine-2-ones","chemont_id":"CHEMONTID:0003031","description":"Pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cytochalasan alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Pseudoalkaloids"]}}