{"id":14588,"npaid":"NPA014588","original_name":"Staurosporine","mol_formula":"C28H26N4O3","mol_weight":"466.5410","exact_mass":"466.2005","inchikey":"HKSZLNNOFSGOKW-FYTWVXJKSA-N","smiles":"CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C31","cluster_id":1325,"node_id":1117,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1","m_plus_h":"467.2078","m_plus_na":"489.1897","origin_reference":{"doi":"10.1039/C39780000800","pmid":null,"authors":"FURUSAKI, A., MATSUMOTO, T., HIRANO, A., IWAI, Y., AND OMURA, S.","title":"X-Ray crystal structure of staurosporine: a new alkaloid from a Streptomyces strain","journal":"Journal of the Chemical Society D: Chemical Communications","year":1978,"volume":"18","issue":null,"pages":"800-801"},"origin_organism":{"id":4837,"type":"Bacterium","genus":"Streptomyces","species":"stauroporeus","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"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":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[{"reference_doi":"10.1016/0040-4039(94)88036-0","structure_smiles":"CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C31"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1039/C39780000800","structure_smiles":"CNC1CC2OC(C)(C1OC)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C31","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1016/0040-4039(94)88036-0","structure_smiles":"CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C31","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000825"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003136327%Spectral Match to Staurosporine from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003138082%Spectral Match to Staurosporine from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003138470%Spectral Match to Staurosporine from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010000496%Suspect related to Staurosporine (predicted molecular formula: C16H35N9O7) with delta m/z -0.928 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010000497%Suspect related to Staurosporine (predicted molecular formula: C18H26N8O8) with delta m/z 15.976 (putative explanation: Ser->Cys substitution|thiocarboxylic acid|sodium to potassium adduct|lithium to sodium adduct; atomic difference: -1O,1S|-1O,1S|none_adduct|none_adduct)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010000498%Suspect related to Staurosporine (predicted molecular formula: C23H26N6O6) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012160701%Suspect related to Staurosporine (predicted molecular formula SIRIUS: C23H26N6O6 / BUDDY: C28H26N4O4) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000001655%Staurosporine%1!CCMSLIB00000006899%Staurosporine%1!CCMSLIB00000223876%Staurosporine%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012160699%Suspect related to Staurosporine (predicted molecular formula SIRIUS: C16H35N9O7 / BUDDY: C25H39NO7) with delta m/z -0.928 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012160700%Suspect related to Staurosporine (predicted molecular formula SIRIUS: C18H26N8O8 / BUDDY: C29H26N2O5) with delta m/z 15.976 (putative explanation: Ser->Cys substitution|thiocarboxylic acid|sodium to potassium adduct|lithium to sodium adduct; atomic difference: -1O,1S|-1O,1S|none_adduct|none_adduct) [M+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0062054"}],"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]1C[C@H]2O[C@@](C)([C@@H]1OC)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C13","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=HKSZLNNOFSGOKW-FYTWVXJKSA-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":["Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzenoids","Carbazoles","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dialkylamines","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Indolocarbazoles","Isoindoles and derivatives","Isoindolines","Isoindolones","Lactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Pyrroles","Pyrrolo[2,3-a]carbazoles","Pyrrolocarbazoles","Pyrroloindoles","Secondary amines","Secondary 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 indolocarbazoles. 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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/C0001820","name":"Isoindolones","chemont_id":"CHEMONTID:0001820","description":"Aromatic polycyclic compounds that an isoindole bearing a ketone."},{"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/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"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/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/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/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (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/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/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/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/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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:15738","annotations":["organic heterooctacyclic compound","indolocarbazole alkaloid"]}],"predicted_chebi_terms":["carbazole (CHEBI:3391)","pyrroloindole (CHEBI:48133)","isoindoles (CHEBI:24897)","indoles (CHEBI:24828)","benzenoid aromatic compound (CHEBI:33836)","oxanes (CHEBI:46942)","pyrroles (CHEBI:26455)","organic aromatic compound (CHEBI:33659)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","oxacycle (CHEBI:38104)","secondary amino compound (CHEBI:50995)","ether (CHEBI:25698)","organonitrogen heterocyclic compound (CHEBI:38101)","organic molecule (CHEBI:72695)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","indolocarbazole (CHEBI:51915)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","carbazoles (CHEBI:48513)","organic heterotetracyclic compound (CHEBI:38163)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Carbazole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}