{"id":12219,"npaid":"NPA012219","original_name":"Melinacidin IV","mol_formula":"C30H28N6O8S4","mol_weight":"728.8560","exact_mass":"728.0851","inchikey":"VGJIEAUSEFTEPX-GIADBQKFSA-N","smiles":"CN1C(=O)C23[C@H]([C@]4([C@@H](N2C(=O)[C@]1(SS3)CO)NC5=CC=CC=C54)C67[C@@H](C89C(=O)N([C@@](C(=O)N8[C@H]6NC1=CC=CC=C71)(SS9)CO)C)O)O","cluster_id":279,"node_id":253,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H28N6O8S4/c1-33-23(43)29-17(39)27(13-7-3-5-9-15(13)31-19(27)35(29)21(41)25(33,11-37)45-47-29)28-14-8-4-6-10-16(14)32-20(28)36-22(42)26(12-38)34(2)24(44)30(36,18(28)40)48-46-26/h3-10,17-20,31-32,37-40H,11-12H2,1-2H3/t17-,18-,19+,20+,25+,26+,27+,28?,29?,30?/m0/s1","m_plus_h":"729.0924","m_plus_na":"751.0743","origin_reference":{"doi":"10.7164/antibiotics.30.468","pmid":885807,"authors":"Argoudelis, A D; Mizsak, S A","title":"Melinacidins II, III and IV. Structural studies","journal":"Journal of Antibiotics","year":1977,"volume":"30","issue":"6","pages":"468-473"},"origin_organism":{"id":4435,"type":"Fungus","genus":"Acrostalagmus","species":"cinnabarinus var. melinacidinus","taxon":{"id":902,"name":"Acrostalagmus","rank":"genus","taxon_db":"mycobank","external_id":"7044","ncbi_id":461148,"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":901,"name":"Hypocreaceae","rank":"family","taxon_db":"mycobank","external_id":"80892","ncbi_id":5129}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.30.468","structure_smiles":"CN1C(=O)C23[C@H]([C@]4([C@@H](N2C(=O)[C@]1(SS3)CO)NC5=CC=CC=C54)C67[C@@H](C89C(=O)N([C@@](C(=O)N8[C@H]6NC1=CC=CC=C71)(SS9)CO)C)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001585"},{"external_db_name":"npmrd","external_db_code":"NP0023271"}],"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@]12NC3=CC=CC=C3C1([C@]([H])(O)C13SS[C@@](CO)(N(C)C1=O)C(=O)N23)[C@@]12C3=CC=CC=C3N[C@]1([H])N1C(=O)[C@@]3(CO)SSC1(C(=O)N3C)[C@@]2([H])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=VGJIEAUSEFTEPX-GIADBQKFSA-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":["2,5-dioxopiperazines","Alcohols and polyols","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Diazinanes","Dioxopiperazines","Dithiazinanes","Epipolythiodioxopiperazines","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Indolines","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","Piperazines","Primary alcohols","Pyrroles","Pyrrolidines","Pyrroloindoles","Secondary alcohols","Secondary alkylarylamines","Secondary 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","Epipolythiodioxopiperazine","Alpha-amino acid or derivatives","Thiodioxopiperazine","Dihydroindole","Indole","2,5-dioxopiperazine","Dioxopiperazine","N-alkylpiperazine","N-methylpiperazine","Secondary aliphatic/aromatic amine","Dithiazinane","Benzenoid","Piperazine","1,4-diazinane","Tertiary carboxylic acid amide","Pyrrolidine","Pyrrole","Secondary alcohol","Organic disulfide","Lactam","Carboxamide group","Amino acid or derivatives","Azacycle","Secondary amine","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Organonitrogen compound","Carbonyl group","Amine","Alcohol","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/C0001146","name":"Indolines","chemont_id":"CHEMONTID:0001146","description":"Compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene  to form 2,3-dihydroindole."},{"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/C0002458","name":"Secondary alkylarylamines","chemont_id":"CHEMONTID:0002458","description":"Secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl)."},{"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/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/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"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/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/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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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/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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"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)","secondary amine (CHEBI:32863)","N-methylpiperazine (CHEBI:46920)","organosulfur heterocyclic compound (CHEBI:38106)","organonitrogen heterocyclic compound (CHEBI:38101)","benzenoid aromatic compound (CHEBI:33836)","carboxamide (CHEBI:37622)","pyrrolidines (CHEBI:38260)","pyrroles (CHEBI:26455)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","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)","N-alkylpiperazine (CHEBI:46845)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","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"]}}