{"id":11993,"npaid":"NPA011993","original_name":"AT2433-A1","mol_formula":"C34H35ClN4O9","mol_weight":"679.1260","exact_mass":"678.2093","inchikey":"CGQSZYLXZOKJEJ-VYCQBBBDSA-N","smiles":"CN[C@H]1CO[C@H](C[C@@H]1O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)N3C4=C(C=CC=C4Cl)C5=C6C(=C7C8=CC=CC=C8NC7=C53)C(=O)N(C6=O)C)O)O)OC","cluster_id":647,"node_id":574,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H35ClN4O9/c1-36-18-12-46-21(11-19(18)40)47-13-20-31(45-3)29(41)30(42)34(48-20)39-27-15(8-6-9-16(27)35)23-25-24(32(43)38(2)33(25)44)22-14-7-4-5-10-17(14)37-26(22)28(23)39/h4-10,18-21,29-31,34,36-37,40-42H,11-13H2,1-3H3/t18-,19-,20+,21-,29+,30+,31+,34+/m0/s1","m_plus_h":"679.2166","m_plus_na":"701.1985","origin_reference":{"doi":"10.7164/antibiotics.42.1547","pmid":2584136,"authors":"Matson; Claridge; Bush; Titus; Bradner; Doyle; Horan; Patel","title":"AT2433-A1, AT2433-A2, AT2433-B1, and AT2433-B2. Novel antitumor antibiotic compounds produced by Actinomadura melliaura - Taxonomy, fermentation, isolation and biological properties","journal":"Journal of Antibiotics","year":1989,"volume":"42","issue":"11","pages":"1547-1555"},"origin_organism":{"id":4390,"type":"Bacterium","genus":"Actinomadura","species":"melliaura sp. nov. (SCC 1655)","taxon":{"id":217,"name":"Actinomadura","rank":"genus","taxon_db":"lpsn","external_id":"517407","ncbi_id":1988,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":205,"name":"Streptosporangiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85012},{"id":215,"name":"Thermomonosporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2012}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.42.1547","structure_smiles":"CN[C@H]1CO[C@H](C[C@@H]1O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)N3C4=C(C=CC=C4Cl)C5=C6C(=C7C8=CC=CC=C8NC7=C53)C(=O)N(C6=O)C)O)O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000809"},{"external_db_name":"npmrd","external_db_code":"NP0013951"}],"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":"CN[C@H]1CO[C@H](C[C@@H]1O)OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1OC)n1c2c(Cl)cccc2c2c1c1[nH]c3ccccc3c1c1c2c(=O)n(C)c1=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=CGQSZYLXZOKJEJ-VYCQBBBDSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000210","name":"Carbazoles","chemont_id":"CHEMONTID:0000210","description":"Compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring."},"ancestors":["1,2-aminoalcohols","Acetals","Alcohols and polyols","Alkanolamines","Amines","Aryl chlorides","Aryl halides","Azacyclic compounds","Benzenoids","Carbazoles","Carbohydrates and carbohydrate conjugates","Chemical entities","Dialkyl ethers","Dialkylamines","Ethers","Glycosyl compounds","Glycosylamines","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Indolocarbazoles","Isoindoles","Isoindoles and derivatives","Isoindolines","Isoindolones","Lactams","Monosaccharides","N-alkylindoles","N-methylpyrroles","N-substituted pyrroles","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Pyrroles","Pyrrolo[2,3-a]carbazoles","Pyrrolocarbazoles","Pyrroloindoles","Secondary alcohols","Secondary amines","Substituted pyrroles"],"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 indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.","substituents":["Indolocarbazole","Pyrrolo[2,3-a]carbazole","Pyrroloindole","Glycosyl compound","N-glycosyl compound","N-alkylindole","Isoindolone","Indole","Isoindole","Isoindole or derivatives","Aryl chloride","Aryl halide","Monosaccharide","N-methylpyrrole","Oxane","Substituted pyrrole","Benzenoid","Pyrrole","Heteroaromatic compound","1,2-aminoalcohol","Secondary alcohol","Lactam","Acetal","Secondary amine","Azacycle","Oxacycle","Dialkyl ether","Secondary aliphatic amine","Ether","Organooxygen compound","Organic oxygen compound","Organic nitrogen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Alcohol","Amine","Organohalogen compound","Organochloride","Organonitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001866","name":"Indolocarbazoles","chemont_id":"CHEMONTID:0001866","description":"Polycyclic aromatic compounds containing an indole fused to a carbazole."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001865","name":"Pyrrolocarbazoles","chemont_id":"CHEMONTID:0001865","description":"Compounds containing a pyrrolocarbazole moiety, which is a tetracyclic heterocycle which consists of a pyrrole ring fused to a carbazole."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004392","name":"Pyrrolo[2,3-a]carbazoles","chemont_id":"CHEMONTID:0004392","description":"A subclass of pyrrolocarbazoles, where the pyrrole ring fused to the carbazole contains a nitrogen atom adjacent to the C2-atom of the carbazole ring."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002203","name":"Glycosylamines","chemont_id":"CHEMONTID:0002203","description":"Compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004197","name":"N-alkylindoles","chemont_id":"CHEMONTID:0004197","description":"Compounds containing an indole moiety that carries an alkyl chain at the 1-position."},{"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/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/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"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/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002809","name":"N-methylpyrroles","chemont_id":"CHEMONTID:0002809","description":"Organic heterocyclic compounds containing a N-methylated pyrrole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero 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/C0001897","name":"1,2-aminoalcohols","chemont_id":"CHEMONTID:0001897","description":"Organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom."},{"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/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' 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/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/C0002228","name":"Dialkylamines","chemont_id":"CHEMONTID:0002228","description":"Organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen."},{"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/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/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":["carbazole (CHEBI:3391)","pyrroloindole (CHEBI:48133)","N-glycosyl compound (CHEBI:21731)","indoles (CHEBI:24828)","isoindoles (CHEBI:24897)","oxanes (CHEBI:46942)","organochlorine compound (CHEBI:36683)","benzenoid aromatic compound (CHEBI:33836)","pyrroles (CHEBI:26455)","monosaccharide (CHEBI:35381)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","amino alcohol (CHEBI:22478)","lactam (CHEBI:24995)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","organonitrogen heterocyclic compound (CHEBI:38101)","ether (CHEBI:25698)","secondary amino compound (CHEBI:50995)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","indolocarbazole (CHEBI:51915)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","carbazoles (CHEBI:48513)","organic heterotetracyclic compound (CHEBI:38163)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","glycoside (CHEBI:24400)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Carbazole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}