{"id":9532,"npaid":"NPA009532","original_name":"12-epi-fisherindole U isothiocyanate","mol_formula":"C21H24N2S","mol_weight":"336.5040","exact_mass":"336.1660","inchikey":"SKPZPLQBYCKOGH-QBGRRASTSA-N","smiles":"C[C@]1(CC[C@H]2[C@H]([C@H]1N=C=S)C3=C(C2(C)C)NC4=CC=CC=C43)C=C","cluster_id":3713,"node_id":2794,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H24N2S/c1-5-21(4)11-10-14-17(19(21)22-12-24)16-13-8-6-7-9-15(13)23-18(16)20(14,2)3/h5-9,14,17,19,23H,1,10-11H2,2-4H3/t14-,17-,19+,21+/m0/s1","m_plus_h":"337.1733","m_plus_na":"359.1552","origin_reference":{"doi":"10.1021/jo00226a009","pmid":null,"authors":"Moore, Richard E.;Yang, Xu-Qiang G ; Patterson, Gregory M. L.","title":"Fontonamide and Anhydrohapaloxindole A, Two New Alkaloids from the Blue-Green Alga Hapalosiphon fontinalis","journal":"Journal of the American Chemical Society","year":1987,"volume":"52","issue":"17","pages":"3773-3777"},"origin_organism":{"id":2544,"type":"Bacterium","genus":"Hapalosiphon","species":"welwitschii","taxon":{"id":437,"name":"Hapalosiphon","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":162985,"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":435,"name":"Hapalosiphonaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892263}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/jo00226a009","structure_smiles":"C[C@]1(CC[C@H]2[C@H]([C@H]1N=C=S)C3=C(C2(C)C)NC4=CC=CC=C43)C=C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0068684"}],"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":"CC1(C)[C@H]2CC[C@@](C)(C=C)[C@H](N=C=S)[C@@H]2C2=C1NC1=CC=CC=C21","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=SKPZPLQBYCKOGH-QBGRRASTSA-N","subclass":{"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."},"ancestors":["3-alkylindoles","Azacyclic compounds","Benzenoids","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Isothiocyanates","Organic 1,3-dipolar compounds","Organic compounds","Organic nitrogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organopnictogen compounds","Organosulfur compounds","Propargyl-type 1,3-dipolar organic compounds","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 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.","substituents":["3-alkylindole","Benzenoid","Heteroaromatic compound","Pyrrole","Isothiocyanate","Azacycle","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Organic nitrogen compound","Hydrocarbon derivative","Organosulfur compound","Organonitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004196","name":"3-alkylindoles","chemont_id":"CHEMONTID:0004196","description":"Compounds containing an indole moiety that carries an alkyl chain at the 3-position."},"intermediate_nodes":[],"alternative_parents":[{"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/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/C0001234","name":"Isothiocyanates","chemont_id":"CHEMONTID:0001234","description":"Organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"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/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":["benzenoid aromatic compound (CHEBI:33836)","pyrroles (CHEBI:26455)","organic aromatic compound (CHEBI:33659)","isothiocyanate (CHEBI:52221)","dipolar compound (CHEBI:51151)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","indoles (CHEBI:24828)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organosulfur compound (CHEBI:33261)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Hapalindole alkaloids","Simple indole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}