{"id":32651,"npaid":"NPA032651","original_name":"Sporidesmin A","mol_formula":"C18H20ClN3O6S2","mol_weight":"473.9600","exact_mass":"473.0482","inchikey":"QTONANGUNATZOU-ICTVWZTPSA-N","smiles":"COC1=C(Cl)C=C2C(=C1OC)N(C)[C@@H]1N3C(=O)[C@@]4(C)SS[C@@]3(C(=O)N4C)[C@H](O)[C@]21O","cluster_id":103,"node_id":98,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H20ClN3O6S2/c1-16-14(24)22-13-17(26,12(23)18(22,30-29-16)15(25)21(16)3)7-6-8(19)10(27-4)11(28-5)9(7)20(13)2/h6,12-13,23,26H,1-5H3/t12-,13-,16-,17-,18-/m1/s1","m_plus_h":"474.0555","m_plus_na":"496.0374","origin_reference":{"doi":"10.1099/00221287-29-1-127","pmid":null,"authors":"Dingley, J. M.; Done, J.; Taylor, A.; Russell, D. W.","title":"The Production of Sporidesmin and Sporidesmolides by Wild Isolates of Pithomyces chartarum in Surface and in Submerged Culture.","journal":"Journal of General Microbiology","year":1962,"volume":"29","issue":"1","pages":"127-135"},"origin_organism":{"id":574,"type":"Fungus","genus":"Pithomyces","species":"chartarum","taxon":{"id":676,"name":"Pithomyces","rank":"genus","taxon_db":"mycobank","external_id":"9412","ncbi_id":227062,"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":674,"name":"Astrosphaeriellaceae","rank":"family","taxon_db":"mycobank","external_id":"551632","ncbi_id":2126473}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1099/00221287-29-1-127","structure_smiles":"COC1=C(Cl)C=C2C(=C1OC)N(C)[C@@H]1N3C(=O)[C@@]4(C)SS[C@@]3(C(=O)N4C)[C@H](O)[C@]21O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002438"},{"external_db_name":"npmrd","external_db_code":"NP0051382"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000211","name":"Indoles and derivatives","chemont_id":"CHEMONTID:0000211","description":"Organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"smiles":"[H][C@@]1(O)[C@]2(O)C3=CC(Cl)=C(OC)C(OC)=C3N(C)[C@]2([H])N2C(=O)[C@@]3(C)SS[C@@]12C(=O)N3C","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=QTONANGUNATZOU-ICTVWZTPSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001733","name":"Pyrroloindoles","chemont_id":"CHEMONTID:0001733","description":"Compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic  compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"ancestors":["1,2-diols","2,5-dioxopiperazines","Alcohols and polyols","Alkyl aryl ethers","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Anisoles","Aryl chlorides","Aryl halides","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Dialkylarylamines","Diazinanes","Dioxopiperazines","Dithiazinanes","Epipolythiodioxopiperazines","Ethers","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Lactams","N-alkylpiperazines","N-methylpiperazines","Organic acids and derivatives","Organic compounds","Organic disulfides","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Phenol ethers","Piperazines","Polyols","Pyrroles","Pyrrolidines","Pyrroloindoles","Secondary alcohols","Tertiary alcohols","Tertiary alkylarylamines","Tertiary amines","Tertiary carboxylic acid amides","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 pyrroloindoles. These are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic  compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.","substituents":["Pyrroloindole","Alpha-amino acid or derivatives","Epipolythiodioxopiperazine","Indole","Thiodioxopiperazine","Dioxopiperazine","Anisole","2,5-dioxopiperazine","Dialkylarylamine","N-alkylpiperazine","N-methylpiperazine","Alkyl aryl ether","Benzenoid","Dithiazinane","1,4-diazinane","Piperazine","Aryl halide","Aryl chloride","Tertiary carboxylic acid amide","Tertiary alcohol","Pyrrolidine","Pyrrole","Lactam","Secondary alcohol","Carboxamide group","Organic disulfide","1,2-diol","Azacycle","Carboxylic acid derivative","Ether","Organonitrogen compound","Alcohol","Organooxygen compound","Carbonyl group","Organic nitrogen compound","Hydrocarbon derivative","Organic oxide","Organopnictogen compound","Organochloride","Organohalogen compound","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001733","name":"Pyrroloindoles","chemont_id":"CHEMONTID:0001733","description":"Compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic  compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"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/C0002497","name":"Indoles","chemont_id":"CHEMONTID:0002497","description":"Compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003901","name":"Dialkylarylamines","chemont_id":"CHEMONTID:0003901","description":"Aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"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/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/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"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/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/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/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/C0000090","name":"Pyrroles","chemont_id":"CHEMONTID:0000090","description":"Compounds containing a pyrrole ring, which is a five-member aromatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"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/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/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide 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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:9243","annotations":["pyrroloindole"]}],"predicted_chebi_terms":["indoles (CHEBI:24828)","organic heteropentacyclic compound (CHEBI:38164)","organic disulfide (CHEBI:35489)","2,5-diketopiperazines (CHEBI:65061)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","dialkylarylamine (CHEBI:23665)","tertiary amino compound (CHEBI:50996)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","N-methylpiperazine (CHEBI:46920)","organochlorine compound (CHEBI:36683)","organosulfur heterocyclic compound (CHEBI:38106)","organonitrogen heterocyclic compound (CHEBI:38101)","carboxamide (CHEBI:37622)","tertiary alcohol (CHEBI:26878)","pyrrolidines (CHEBI:38260)","pyrroles (CHEBI:26455)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","lactam (CHEBI:24995)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","pyrroloindole (CHEBI:48133)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","piperazines (CHEBI:26144)","piperazinone (CHEBI:46846)","thiocarbonyl compound (CHEBI:50492)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","tertiary amine (CHEBI:32876)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","ether (CHEBI:25698)","N-alkylpiperazine (CHEBI:46845)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","amide (CHEBI:32988)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organosulfur compound (CHEBI:33261)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Indole diketopiperazine alkaloids (L-Trp, L-Ala)"],"pathway_results":["Alkaloids","Amino acids and Peptides"],"superclass_results":["Peptide alkaloids"]}}