{"id":14896,"npaid":"NPA014896","original_name":"Zygosporin D","mol_formula":"C28H35NO5","mol_weight":"465.5900","exact_mass":"465.2515","inchikey":"DMUBZPWTFAPROZ-CEAYGSLDSA-N","smiles":"C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@@](C1=O)(C)O)O)C(=O)N[C@H]3CC4=CC=CC=C4)C)O","cluster_id":57,"node_id":53,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H35NO5/c1-16-9-8-12-20-24(31)18(3)17(2)23-21(15-19-10-6-5-7-11-19)29-26(33)28(20,23)22(30)13-14-27(4,34)25(16)32/h5-8,10-14,16-17,20-24,30-31,34H,3,9,15H2,1-2,4H3,(H,29,33)/b12-8+,14-13+/t16-,17+,20-,21-,22+,23-,24+,27+,28+/m0/s1","m_plus_h":"466.2588","m_plus_na":"488.2407","origin_reference":{"doi":"10.1021/np990331t","pmid":null,"authors":"Fujii, Yuzo; Tani, Hiroko; Ichinoe, Masakatsu; Nakajima, Hiromitsu","title":"Zygosporin D and Two New Cytochalasins Produced by the Fungus Metarrhizium anisopliae","journal":"Journal of Natural Products","year":2000,"volume":"63","issue":"1","pages":"132-135"},"origin_organism":{"id":615,"type":"Fungus","genus":"Metarhizium","species":"anisopliae","taxon":{"id":947,"name":"Metarhizium","rank":"genus","taxon_db":"mycobank","external_id":"8912","ncbi_id":5529,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":938,"name":"Clavicipitaceae","rank":"family","taxon_db":"mycobank","external_id":"82061","ncbi_id":34397}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np990331t","structure_smiles":"C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@@](C1=O)(C)O)O)C(=O)N[C@H]3CC4=CC=CC=C4)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"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":"C[C@H]1[C@H]2[C@H](CC3=CC=CC=C3)NC(=O)[C@@]22[C@@H](\\C=C\\C[C@H](C)C(=O)[C@](C)(O)\\C=C\\[C@H]2O)[C@H](O)C1=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=DMUBZPWTFAPROZ-CEAYGSLDSA-N","subclass":null,"ancestors":["Acyloins","Alcohols and polyols","Alkaloids and derivatives","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","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","Tertiary alcohols"],"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 cytochalasans. These are 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.","substituents":["Carbocyclic cytochalasan skeleton","Cytochalasan","Isoindolone","Isoindoline","Isoindole","Isoindole or derivatives","Acyloin","Monocyclic benzene moiety","Benzenoid","2-pyrrolidone","Pyrrolidone","Cyclic alcohol","Tertiary alcohol","Pyrrolidine","Carboxamide group","Cyclic ketone","Secondary carboxylic acid amide","Ketone","Lactam","Secondary alcohol","Organoheterocyclic compound","Azacycle","Carboxylic acid derivative","Polyol","Alcohol","Hydrocarbon derivative","Organic oxide","Organopnictogen compound","Organic oxygen compound","Carbonyl group","Organonitrogen compound","Organooxygen compound","Organic nitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"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."},"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/C0002088","name":"Acyloins","chemont_id":"CHEMONTID:0002088","description":"Organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"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/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"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/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/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/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/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/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."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["isoindoles (CHEBI:24897)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","benzenes (CHEBI:22712)","pyrrolidin-2-ones (CHEBI:74223)","tertiary alcohol (CHEBI:26878)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","cyclic ketone (CHEBI:3992)","lactam (CHEBI:24995)","polyol (CHEBI:26191)","organonitrogen heterocyclic compound (CHEBI:38101)","organic molecule (CHEBI:72695)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","cytochalasan alkaloid (CHEBI:75946)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","benzenoid aromatic compound (CHEBI:33836)","pyrrolidines (CHEBI:38260)","pyrrolidinone (CHEBI:38275)","alcohol (CHEBI:30879)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","alkaloid (CHEBI:22315)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Cytochalasins (PK11)"]},"npclassifier":{"isglycoside":false,"class_results":["Cytochalasan alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Pseudoalkaloids (transamidation)"]}}