{"id":10870,"npaid":"NPA010870","original_name":"TAN-1496 A","mol_formula":"C22H28N2O9S2","mol_weight":"528.6050","exact_mass":"528.1236","inchikey":"WHJUXIMYCYVBTA-FWVPEBJBSA-N","smiles":"C[C@@H]1C(C(=O)[C@@]2(O1)C[C@@H]3[C@]([C@@H]2OC(=O)C)(C[C@]45N3C(=O)[C@](N(C4=O)C)(SS5)CO)OC(=O)C)(C)C","cluster_id":1520,"node_id":1249,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H28N2O9S2/c1-10-18(4,5)14(28)19(32-10)7-13-20(33-12(3)27,15(19)31-11(2)26)8-21-16(29)23(6)22(9-25,35-34-21)17(30)24(13)21/h10,13,15,25H,7-9H2,1-6H3/t10-,13-,15-,19+,20+,21-,22-/m1/s1","m_plus_h":"529.1309","m_plus_na":"551.1128","origin_reference":{"doi":"10.7164/antibiotics.47.1202","pmid":8002382,"authors":"Funbashi; Horiguchi; Iinuma; Tanida; Harada","title":"Tan-1496 A, C and E, diketopiperazine antibiotics with inhibitory activity against mammalian DNA topoisomerase I","journal":"Journal of Antibiotics","year":1994,"volume":"47","issue":"11","pages":"1202-1218"},"origin_organism":{"id":4137,"type":"Fungus","genus":"Microsphaeropsis","species":"sp FL-16144","taxon":{"id":712,"name":"Microsphaeropsis","rank":"genus","taxon_db":"mycobank","external_id":"8936","ncbi_id":107453,"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":711,"name":"Montagnulaceae","rank":"family","taxon_db":"mycobank","external_id":"82111","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.47.1202","structure_smiles":"C[C@@H]1C(C(=O)[C@@]2(O1)C[C@@H]3[C@]([C@@H]2OC(=O)C)(C[C@]45N3C(=O)[C@](N(C4=O)C)(SS5)CO)OC(=O)C)(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022599"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002389","name":"Diazinanes","chemont_id":"CHEMONTID:0002389","description":"Organic compounds containing diazinane, a six-membered saturated heterocycle containing four carbon atoms and two nitrogen atoms."},"smiles":"C[C@H]1O[C@@]2(C[C@H]3N4C(=O)[C@@]5(CO)SS[C@]4(C[C@@]3(OC(C)=O)[C@@H]2OC(C)=O)C(=O)N5C)C(=O)C1(C)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=WHJUXIMYCYVBTA-FWVPEBJBSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000189","name":"Piperazines","chemont_id":"CHEMONTID:0000189","description":"Compounds containing a piperazine ring, which is a saturated aliphatic six-member heterocyclic with two nitrogen atoms at positions 1 and 4, as well as four carbon atoms."},"ancestors":["2,5-dioxopiperazines","Alcohols and polyols","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Diazinanes","Dicarboxylic acids and derivatives","Dihydrofurans","Dioxopiperazines","Dithiazinanes","Epipolythiodioxopiperazines","Ethers","Furanones","Hydrocarbon derivatives","Ketones","Lactams","N-alkylpiperazines","N-methylpiperazines","Organic acids and derivatives","Organic compounds","Organic disulfides","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Oxacyclic compounds","Piperazines","Primary alcohols","Pyrrolidines","Tertiary carboxylic acid amides","Tetrahydrofurans","Thiodioxopiperazines"],"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 epipolythiodioxopiperazines. These are compounds containing an epipolythiodioxopiperazine moiety, which consists of a 2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione ring system. One distinct characteristics of Epipolythiodioxopiperazines is the presence of unique di- or polysulfide bridges.","substituents":["Alpha-amino acid or derivatives","Epipolythiodioxopiperazine","N-alkylpiperazine","N-methylpiperazine","Dicarboxylic acid or derivatives","Dithiazinane","3-furanone","Tetrahydrofuran","Tertiary carboxylic acid amide","Pyrrolidine","Carboxamide group","Carboxylic acid ester","Ketone","Lactam","Organic disulfide","Carboxylic acid derivative","Dialkyl ether","Ether","Oxacycle","Azacycle","Organic nitrogen compound","Hydrocarbon derivative","Organic oxide","Organopnictogen compound","Alcohol","Carbonyl group","Organic oxygen compound","Primary alcohol","Organooxygen compound","Organonitrogen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001790","name":"Epipolythiodioxopiperazines","chemont_id":"CHEMONTID:0001790","description":"Compounds containing an epipolythiodioxopiperazine moiety, which consists of a 2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione ring system. One distinct characteristics of Epipolythiodioxopiperazines is the presence of unique di- or polysulfide bridges."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001731","name":"Dioxopiperazines","chemont_id":"CHEMONTID:0001731","description":"Compounds containing a piperazine ring bearing two ketone groups. These include the alkaloid class of naturally occurring 2,5-dioxopiperazines."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003684","name":"2,5-dioxopiperazines","chemont_id":"CHEMONTID:0003684","description":"Organic heterocyclic compounds that contain a piperazine with the oxo groups at the 2- and 5-positions. Piperazine is a six-membered heterocyclic compound consisting of two nitrogen atoms and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001732","name":"Thiodioxopiperazines","chemont_id":"CHEMONTID:0001732","description":"Compounds containing a piperazine ring which bears two ketone groups and a sulfanyl group."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003358","name":"N-methylpiperazines","chemont_id":"CHEMONTID:0003358","description":"Organic compounds containing a piperazine ring where the nitrogen ring atom carries a methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004198","name":"Dithiazinanes","chemont_id":"CHEMONTID:0004198","description":"Cyclic compounds that contain a dithiazinane ring, which is a saturated heterocycle that consisting of one nitrogen atom, two sulfur atoms, and 2 carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001982","name":"Furanones","chemont_id":"CHEMONTID:0001982","description":"Compounds containing a furan ring bearing a ketone group."},{"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/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000218","name":"Pyrrolidines","chemont_id":"CHEMONTID:0000218","description":"Compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002800","name":"Organic disulfides","chemont_id":"CHEMONTID:0002800","description":"Organosulfur compounds with the general formula RSSR' (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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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/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."},{"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)."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","N-methylpiperazine (CHEBI:46920)","dicarboxylic acid (CHEBI:35692)","organosulfur heterocyclic compound (CHEBI:38106)","organonitrogen heterocyclic compound (CHEBI:38101)","furans (CHEBI:24129)","cyclic ketone (CHEBI:3992)","carboxamide (CHEBI:37622)","oxolanes (CHEBI:26912)","pyrrolidines (CHEBI:38260)","organic disulfide (CHEBI:35489)","lactam (CHEBI:24995)","ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","ether (CHEBI:25698)","oxacycle (CHEBI:38104)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","primary alcohol (CHEBI:15734)","indoles (CHEBI:24828)","organic heteropentacyclic compound (CHEBI:38164)","2,5-diketopiperazines (CHEBI:65061)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","piperazines (CHEBI:26144)","N-alkylpiperazine (CHEBI:46845)","dihydrofuran (CHEBI:51659)","amide (CHEBI:32988)","organosulfur compound (CHEBI:33261)","oxygen molecular entity (CHEBI:25806)","carbonyl compound (CHEBI:36586)","nitrogen molecular entity (CHEBI:51143)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","piperazinone (CHEBI:46846)","thiocarbonyl compound (CHEBI:50492)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Amino acids and Peptides"],"superclass_results":[]}}