{"id":19701,"npaid":"NPA019701","original_name":"3-epi-welwitindolinone B isothiocyanate","mol_formula":"C22H23ClN2O2S","mol_weight":"414.9580","exact_mass":"414.1169","inchikey":"RBPIZRWOMRMEOB-ADDAZVEVSA-N","smiles":"C[C@]1([C@@H](C[C@H]2C(=O)[C@@]1(C3=C4[C@H](C2(C)C)C(=O)N(C4=CC=C3)C)N=C=S)Cl)C=C","cluster_id":567,"node_id":506,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H23ClN2O2S/c1-6-21(4)15(23)10-13-18(26)22(21,24-11-28)12-8-7-9-14-16(12)17(20(13,2)3)19(27)25(14)5/h6-9,13,15,17H,1,10H2,2-5H3/t13-,15+,17-,21+,22+/m0/s1","m_plus_h":"415.1242","m_plus_na":"437.1061","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([C@@H](C[C@H]2C(=O)[C@@]1(C3=C4[C@H](C2(C)C)C(=O)N(C4=CC=C3)C)N=C=S)Cl)C=C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000668"},{"external_db_name":"npmrd","external_db_code":"NP0287102"}],"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":"CN1C(=O)[C@@H]2c3c1cccc3[C@@]1(N=C=S)C(=O)[C@H](C[C@@H](Cl)[C@@]1(C)C=C)C2(C)C","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=RBPIZRWOMRMEOB-ADDAZVEVSA-N","subclass":null,"ancestors":["Alkyl chlorides","Alkyl halides","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Indoles and derivatives","Isothiocyanates","Ketones","Lactams","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Propargyl-type 1,3-dipolar organic compounds","Tertiary 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 indoles and derivatives. These are 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.","substituents":["Indole or derivatives","Benzenoid","Tertiary carboxylic acid amide","Carboxamide group","Isothiocyanate","Ketone","Lactam","Carboxylic acid derivative","Azacycle","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Organooxygen compound","Organonitrogen compound","Organochloride","Organohalogen compound","Hydrocarbon derivative","Organic oxide","Organopnictogen compound","Organic oxygen compound","Alkyl chloride","Organic nitrogen compound","Organosulfur compound","Alkyl halide","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"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."},"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/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"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/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/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/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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001026","name":"Alkyl chlorides","chemont_id":"CHEMONTID:0001026","description":"Organic compounds containing the alkyl chloride functional group with formula R-Cl , where R is an alkyl group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzenoid aromatic compound (CHEBI:33836)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","ketone (CHEBI:17087)","isothiocyanate (CHEBI:52221)","dipolar compound (CHEBI:51151)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organochlorine compound (CHEBI:36683)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","indoles (CHEBI:24828)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","carbonyl compound (CHEBI:36586)","organosulfur compound (CHEBI:33261)","nitrogen molecular entity (CHEBI:51143)","organohalogen compound (CHEBI:36684)","haloalkane (CHEBI:24469)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":[]}}