{"id":19488,"npaid":"NPA019488","original_name":"Fradcarbazole A","mol_formula":"C39H32N6O3S","mol_weight":"664.7910","exact_mass":"664.2257","inchikey":"SOGUXZBEONSYNB-LIGDEFGWSA-N","smiles":"C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C9=NC=C(S9)C1=CNC2=CC=CC=C21)OC","cluster_id":1325,"node_id":1117,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C39H32N6O3S/c1-39-36(47-3)28(43(2)38-42-19-29(49-38)23-17-40-25-13-7-4-10-20(23)25)16-30(48-39)44-26-14-8-5-11-21(26)32-33-24(18-41-37(33)46)31-22-12-6-9-15-27(22)45(39)35(31)34(32)44/h4-15,17,19,28,30,36,40H,16,18H2,1-3H3,(H,41,46)/t28-,30-,36-,39+/m1/s1","m_plus_h":"665.2330","m_plus_na":"687.2149","origin_reference":{"doi":"10.1021/ol302940y","pmid":23215024,"authors":"Fu, Peng; Zhuang, Yibin; Wang, Yi; Liu, Peipei; Qi, Xin; Gu, Kangbo; Zhang, Daojing; Zhu, Weiming","title":"New indolocarbazoles from a mutant strain of the marine-derived actinomycete Streptomyces fradiae 007M135","journal":"Organic Letters","year":2012,"volume":"14","issue":"24","pages":"6194-6197"},"origin_organism":{"id":3533,"type":"Bacterium","genus":"Streptomyces","species":"fradiae 007M135","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":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ol302940y","structure_smiles":"C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C9=NC=C(S9)C1=CNC2=CC=CC=C21)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011322"}],"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":"CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C13)N(C)C1=NC=C(S1)C1=CNC2=CC=CC=C12","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=SOGUXZBEONSYNB-LIGDEFGWSA-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":["2,5-disubstituted thiazoles","2-amino-1,3-thiazoles","Amines","Aminothiazoles","Azacyclic compounds","Azoles","Benzenoids","Carbazoles","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dialkylarylamines","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 carboxylic acid amides","Substituted pyrroles","Tertiary alkylarylamines","Tertiary amines","Thiazoles"],"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","Isoindolone","Indole","Isoindoline","Isoindole or derivatives","Dialkylarylamine","2,5-disubstituted 1,3-thiazole","Oxane","Substituted pyrrole","Benzenoid","1,3-thiazol-2-amine","Pyrrole","Azole","Thiazole","Heteroaromatic compound","Secondary carboxylic acid amide","Carboxamide group","Lactam","Azacycle","Oxacycle","Carboxylic acid derivative","Dialkyl ether","Ether","Organic nitrogen compound","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organonitrogen compound","Amine","Organooxygen 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/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/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/C0002635","name":"2,5-disubstituted thiazoles","chemont_id":"CHEMONTID:0002635","description":"Compounds containing a thiazole ring substituted at positions 2 and 5 only."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004003","name":"2-amino-1,3-thiazoles","chemont_id":"CHEMONTID:0004003","description":"Compounds containing a 1,3-thiazole ring substituted by an amine group at the 2-position."},{"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/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/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/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/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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["carbazole (CHEBI:3391)","organosilicon compound (CHEBI:25713)","pyrroloindole (CHEBI:48133)","isoindoles (CHEBI:24897)","indoles (CHEBI:24828)","dialkylarylamine (CHEBI:23665)","tertiary amino compound (CHEBI:50996)","thiazoles (CHEBI:48901)","pyrroles (CHEBI:26455)","1,3-thiazole (CHEBI:38418)","benzenoid aromatic compound (CHEBI:33836)","oxanes (CHEBI:46942)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","ether (CHEBI:25698)","organonitrogen heterocyclic compound (CHEBI:38101)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","indolocarbazole (CHEBI:51915)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","carbazoles (CHEBI:48513)","organic heterotetracyclic compound (CHEBI:38163)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","tertiary amine (CHEBI:32876)","azole (CHEBI:68452)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","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"]}}