{"id":18499,"npaid":"NPA018499","original_name":"SMTP-42","mol_formula":"C29H35NO7S","mol_weight":"541.6660","exact_mass":"541.2134","inchikey":"NZZILTBWQOFZBT-WNJJXGMVSA-N","smiles":"CC(=CCCC(=CCC[C@]1([C@H](CC2=C(C=C3C(=C2O1)CN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)O)O)C)C)C","cluster_id":201,"node_id":188,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C29H35NO7S/c1-18(2)7-5-8-19(3)9-6-14-29(4)26(32)16-23-25(31)15-22-24(27(23)37-29)17-30(28(22)33)20-10-12-21(13-11-20)38(34,35)36/h7,9-13,15,26,31-32H,5-6,8,14,16-17H2,1-4H3,(H,34,35,36)/t26-,29-/m0/s1","m_plus_h":"542.2207","m_plus_na":"564.2026","origin_reference":{"doi":"10.1038/ja.2010.101","pmid":20842143,"authors":"Hasegawa, Keiko; Koide, Haruki; Hu, Weimin; Nishimura, Naoko; Narasaki, Ritsuko; Kitano, Yoshikazu; Hasumi, Keiji","title":"Structure-activity relationships of 11 new congeners of the SMTP plasminogen modulator","journal":"Journal of Antibiotics","year":2010,"volume":"63","issue":"10","pages":"589-593"},"origin_organism":{"id":1184,"type":"Fungus","genus":"Stachybotrys","species":"microspora","taxon":{"id":980,"name":"Stachybotrys","rank":"genus","taxon_db":"mycobank","external_id":"10052","ncbi_id":74721,"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":978,"name":"Stachybotryaceae","rank":"family","taxon_db":"mycobank","external_id":"90922","ncbi_id":1667166}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2010.101","structure_smiles":"CC(=CCCC(=CCC[C@]1([C@H](CC2=C(C=C3C(=C2O1)CN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)O)O)C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009471"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001819","name":"Isoindoles and derivatives","chemont_id":"CHEMONTID:0001819","description":"Polycyclic compounds containing an isoindole moiety, which is structurally characterized by a cyclohexadiene fused to a pyrrole ring."},"smiles":"[H][C@]1(O)CC2=C(O)C=C3C(=O)N(CC3=C2O[C@@]1(C)CCC=C(C)CCC=C(C)C)C1=CC=C(C=C1)S(O)(=O)=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=NZZILTBWQOFZBT-WNJJXGMVSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002496","name":"Isoindolines","chemont_id":"CHEMONTID:0002496","description":"Heterocyclic compounds containing a 2,3-dihydro-1H-iso-indole moiety."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","1-sulfo,2-unsubstituted aromatic compounds","Alcohols and polyols","Alkyl aryl ethers","Aromatic monoterpenoids","Arylsufonic acids","Arylsulfonic acids and derivatives","Azacyclic compounds","Benzene and substituted derivatives","Benzenesulfonic acids and derivatives","Benzenesulfonyl compounds","Benzenoids","Benzopyrans","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Ethers","Hydrocarbon derivatives","Isoindoles","Isoindoles and derivatives","Isoindolines","Isoindolones","Lactams","Lipids and lipid-like molecules","Monoterpenoids","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic sulfonic acids and derivatives","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfonic acids","Organosulfonic acids and derivatives","Organosulfur compounds","Oxacyclic compounds","Phenols","Prenol lipids","Secondary alcohols","Sulfonyls","Tertiary carboxylic acid amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.","substituents":["1-benzopyran","Benzenesulfonate","Monoterpenoid","Isoindolone","Benzopyran","Chromane","Aromatic monoterpenoid","Benzenesulfonyl group","1-sulfo,2-unsubstituted aromatic compound","Isoindole","Arylsulfonic acid or derivatives","1-hydroxy-2-unsubstituted benzenoid","Alkyl aryl ether","Benzenoid","Monocyclic benzene moiety","Tertiary carboxylic acid amide","Sulfonyl","Organosulfonic acid","Organosulfonic acid or derivatives","Organic sulfonic acid or derivatives","Secondary alcohol","Lactam","Carboxamide group","Oxacycle","Azacycle","Ether","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001820","name":"Isoindolones","chemont_id":"CHEMONTID:0001820","description":"Aromatic polycyclic compounds that an isoindole bearing a ketone."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000032","name":"Benzenesulfonic acids and derivatives","chemont_id":"CHEMONTID:0000032","description":"Organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000051","name":"Aromatic monoterpenoids","chemont_id":"CHEMONTID:0000051","description":"Monoterpenoids containing at least one aromatic ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position."},{"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/C0004233","name":"Benzenesulfonyl compounds","chemont_id":"CHEMONTID:0004233","description":"Aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003075","name":"1-sulfo,2-unsubstituted aromatic compounds","chemont_id":"CHEMONTID:0003075","description":"An arylsulfonic acid carrying the sulfonic acid group at the 1-position, and no substitute at the 2-position of the aromatic ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001157","name":"Sulfonyls","chemont_id":"CHEMONTID:0001157","description":"Compounds containing the sulfonyl group, with the general structure RS(=O)2R' ( R,R' must not be H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001179","name":"Organosulfonic acids","chemont_id":"CHEMONTID:0001179","description":"Compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen 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/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/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/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":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["sulfonic acid derivative (CHEBI:33552)","organosulfur compound (CHEBI:33261)","monoterpenoid (CHEBI:25409)","1-benzopyran (CHEBI:38443)","isoindoles (CHEBI:24897)","benzenes (CHEBI:22712)","arenesulfonic acid (CHEBI:33555)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","carboxamide (CHEBI:37622)","sulfone (CHEBI:35850)","organosulfonic acid (CHEBI:33551)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","oxacycle (CHEBI:38104)","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)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","ether (CHEBI:25698)","amide (CHEBI:32988)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C10 isoprenoids (monoterpenes) (PR0102)","Prenol Lipids (PR)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}