{"id":18295,"npaid":"NPA018295","original_name":"Spiroindimicin B","mol_formula":"C23H17Cl2N3O2","mol_weight":"438.3140","exact_mass":"437.0698","inchikey":"FEZAUMRIJDPBGI-HSZRJFAPSA-N","smiles":"CN1C[C@@]2(C3=C1C=CC(=C3)Cl)C4=C(NC=C4C5=C2NC6=C5C=C(C=C6)Cl)C(=O)OC","cluster_id":4184,"node_id":3102,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H17Cl2N3O2/c1-28-10-23(15-8-12(25)4-6-17(15)28)19-14(9-26-20(19)22(29)30-2)18-13-7-11(24)3-5-16(13)27-21(18)23/h3-9,26-27H,10H2,1-2H3/t23-/m1/s1","m_plus_h":"438.0771","m_plus_na":"460.0590","origin_reference":{"doi":"10.1021/ol301343n","pmid":22694269,"authors":"Zhang, Wenjun; Liu, Zhong; Li, Sumei; Yang, Tingting; Zhang, Qingbo; Ma, Liang; Tian, Xinpeng; Zhang, Haibo; Huang, Caiguo; Zhang, Si; Ju, Jianhua; Shen, Yuemao; Zhang, Changsheng","title":"Spiroindimicins A-D: new bisindole alkaloids from a deep-sea-derived actinomycete","journal":"Organic Letters","year":2012,"volume":"14","issue":"13","pages":"3364-3367"},"origin_organism":{"id":1182,"type":"Bacterium","genus":"Streptomyces","species":"sp. SCSIO 03032","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/ol301343n","structure_smiles":"CN1C[C@@]2(C3=C1C=CC(=C3)Cl)C4=C(NC=C4C5=C2NC6=C5C=C(C=C6)Cl)C(=O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001782"},{"external_db_name":"npmrd","external_db_code":"NP0010869"}],"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":"COC(=O)c1[nH]cc2-c3c([nH]c4ccc(Cl)cc34)[C@@]3(CN(C)c4ccc(Cl)cc34)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=FEZAUMRIJDPBGI-HSZRJFAPSA-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":["Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aralkylamines","Aryl chlorides","Aryl halides","Azacyclic compounds","Benzenoids","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkylarylamines","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Methyl esters","Monocarboxylic acids and derivatives","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","Pyrrole carboxylic acids and derivatives","Pyrroles","Substituted pyrroles","Tertiary alkylarylamines","Tertiary amines"],"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. 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They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"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/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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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."},{"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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["pyrroles (CHEBI:26455)","dialkylarylamine (CHEBI:23665)","tertiary amino compound (CHEBI:50996)","aralkylamine (CHEBI:18000)","organochlorine compound (CHEBI:36683)","benzenoid aromatic compound (CHEBI:33836)","organic aromatic compound (CHEBI:33659)","carboxylic ester (CHEBI:33308)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","organonitrogen heterocyclic compound (CHEBI:38101)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","indoles (CHEBI:24828)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","tertiary amine (CHEBI:32876)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Simple indole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}