{"id":27252,"npaid":"NPA027252","original_name":"Tjipanazole D","mol_formula":"C18H10Cl2N2","mol_weight":"325.1980","exact_mass":"324.0221","inchikey":"NNZIVRYPHRMPQM-UHFFFAOYSA-N","smiles":"ClC1=CC2=C(C=C1)[NH]C1=C2C=CC2=C1[NH]C1=C2C=C(Cl)C=C1","cluster_id":8242,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H10Cl2N2/c19-9-1-5-15-13(7-9)11-3-4-12-14-8-10(20)2-6-16(14)22-18(12)17(11)21-15/h1-8,21-22H","m_plus_h":"325.0294","m_plus_na":"347.0113","origin_reference":{"doi":"10.1016/s0040-4020(01)81932-3","pmid":null,"authors":"Bonjouklian R; Smitka T; Doolin L; Molloy R; Debono M; Shaffer S; Moore R; Stewart J; Patterson G","title":"Tjipanazoles, new antifungal agents from the blue-green alga Tolypothrix tjipanasensis","journal":"Tetrahedron","year":1991,"volume":"47","issue":"37","pages":"7739-7750"},"origin_organism":{"id":9672,"type":"Bacterium","genus":"Tolypothrix","species":"tjipanasensis","taxon":{"id":443,"name":"Tolypothrix","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":111782,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":441,"name":"Tolypothrichaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":119859}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0040-4020(01)81932-3","structure_smiles":"ClC1=CC2=C(C=C1)[NH]C1=C2C=CC2=C1[NH]C1=C2C=C(Cl)C=C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002482"},{"external_db_name":"npmrd","external_db_code":"NP0166060"}],"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":"ClC1=CC2=C(NC3=C2C=CC2=C3NC3=C2C=C(Cl)C=C3)C=C1","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=NNZIVRYPHRMPQM-UHFFFAOYSA-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":["Aryl chlorides","Aryl halides","Azacyclic compounds","Benzenoids","Carbazoles","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Indolocarbazoles","Organic compounds","Organic nitrogen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Pyrroles","Pyrrolo[2,3-a]carbazoles","Pyrrolocarbazoles","Pyrroloindoles"],"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","Indole","Aryl chloride","Aryl halide","Benzenoid","Heteroaromatic compound","Pyrrole","Azacycle","Organochloride","Organohalogen compound","Hydrocarbon derivative","Organonitrogen compound","Organic nitrogen 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/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/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"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/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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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/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)","organosilicon compound (CHEBI:25713)","pyrroloindole (CHEBI:48133)","indoles (CHEBI:24828)","benzenoid aromatic compound (CHEBI:33836)","organochlorine compound (CHEBI:36683)","pyrroles (CHEBI:26455)","organic aromatic compound (CHEBI:33659)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","indolocarbazole (CHEBI:51915)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","carbazoles (CHEBI:48513)","organic heterotetracyclic compound (CHEBI:38163)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Carbazole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}