{"id":32786,"npaid":"NPA032786","original_name":"Aspochalasin E","mol_formula":"C24H37NO5","mol_weight":"419.5620","exact_mass":"419.2672","inchikey":"PLGNVFSTPJUFKJ-UKTHLTGXSA-N","smiles":"CC1=CC2/C=C(\\C)CCC(O)C(O)C(O)CC(=O)C23C(=O)NC(CC(C)C)C3C1C","cluster_id":57,"node_id":53,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H37NO5/c1-12(2)8-17-21-15(5)14(4)10-16-9-13(3)6-7-18(26)22(29)19(27)11-20(28)24(16,21)23(30)25-17/h9-10,12,15-19,21-22,26-27,29H,6-8,11H2,1-5H3,(H,25,30)/b13-9+","m_plus_h":"420.2745","m_plus_na":"442.2564","origin_reference":{"doi":"10.7164/antibiotics.46.679","pmid":8501011,"authors":"Naruse; Yamamoto; Murata; Sawada; Fukagawa; Oki","title":"Aspochalasin E, a new antibiotic isolated from a fungus","journal":"Journal of Antibiotics","year":1993,"volume":"46","issue":"4","pages":"679-681"},"origin_organism":{"id":10625,"type":"Fungus","genus":"Unknown-fungus","species":"strain FA2277","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":"10.7164/antibiotics.46.679","structure_smiles":"CC1=CC2/C=C(\\C)CCC(O)C(O)C(O)CC(=O)C23C(=O)NC(CC(C)C)C3C1C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002204"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000851261%NCGC00347828-02_C24H37NO5_(7E)-11,12,13-Trihydroxy-3-isobutyl-4,5,8-trimethyl-3,3a,4,6a,9,10,11,12,13,14-decahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000851264%NCGC00347828-02_C24H37NO5_(7E)-11,12,13-Trihydroxy-3-isobutyl-4,5,8-trimethyl-3,3a,4,6a,9,10,11,12,13,14-decahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004685383%11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004685384%11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004685385%11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004685386%11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004692681%11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004692682%11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004692683%11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000851258%NCGC00347828-02_C24H37NO5_(7E)-11,12,13-Trihydroxy-3-isobutyl-4,5,8-trimethyl-3,3a,4,6a,9,10,11,12,13,14-decahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004692685%11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004692686%11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004692687%11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004692688%11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004692689%11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004692690%11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004692691%11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004692692%11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004692684%11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione%3"}],"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)CC1NC(=O)C23C1C(C)C(C)=CC2\\C=C(C)\\CCC(O)C(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=PLGNVFSTPJUFKJ-UKTHLTGXSA-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","Aspochalasins","Azacyclic compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cytochalasans","Hydrocarbon derivatives","Isoindoles","Isoindoles and derivatives","Isoindolines","Isoindolones","Ketones","Lactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Polyols","Pyrrolidine-2-ones","Pyrrolidines","Pyrrolidones","Secondary alcohols","Secondary carboxylic acid amides"],"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":["Aspochalasin skeleton","Carbocyclic aspochalasin skeleton","Isoindolone","Isoindoline","Isoindole","Isoindole or derivatives","2-pyrrolidone","Pyrrolidone","Pyrrolidine","Carboxamide group","Ketone","Secondary carboxylic acid amide","Secondary alcohol","Lactam","Carboxylic acid derivative","Azacycle","Organoheterocyclic compound","Polyol","Hydrocarbon derivative","Organic oxide","Organopnictogen compound","Organic oxygen compound","Alcohol","Carbonyl group","Organic nitrogen compound","Organonitrogen compound","Organooxygen compound","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/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/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/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/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). 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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl 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/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":["isoindoles (CHEBI:24897)","pyrrolidin-2-ones (CHEBI:74223)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","ketone (CHEBI:17087)","polyol (CHEBI:26191)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","cytochalasin (CHEBI:23528)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","pyrrolidinone (CHEBI:38275)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","nitrogen molecular entity (CHEBI:51143)","alkaloid (CHEBI:22315)","cytochalasan alkaloid (CHEBI:75946)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Cytochalasins (PK11)"]},"npclassifier":{"isglycoside":false,"class_results":["Cytochalasan alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Pseudoalkaloids"]}}