{"id":3535,"npaid":"NPA003535","original_name":"Lansai B","mol_formula":"C31H36N4O2","mol_weight":"496.6550","exact_mass":"496.2838","inchikey":"NAHMAQLLWPOQSC-FLWKJLKASA-N","smiles":"C[C@@]12C[C@H]3C(=O)N4[C@@H](C[C@@]5([C@H]4N(C6=C5C=C(C=C6)C(C)(C)C=C)C)C)C(=O)N3[C@@H]1N(C7=CC=CC=C27)C","cluster_id":1946,"node_id":1564,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C31H36N4O2/c1-8-29(2,3)18-13-14-22-20(15-18)31(5)17-24-26(37)34-23(25(36)35(24)28(31)33(22)7)16-30(4)19-11-9-10-12-21(19)32(6)27(30)34/h8-15,23-24,27-28H,1,16-17H2,2-7H3/t23-,24-,27-,28-,30-,31-/m0/s1","m_plus_h":"497.2911","m_plus_na":"519.2730","origin_reference":{"doi":"10.1016/j.tet.2008.05.104","pmid":null,"authors":"Tuntiwachwuttikul, Pittaya; Taechowisan, Thongchai; Wanbanjob, Asawin; Thadaniti, Somkiat; Taylor, Walter C.","title":"Lansai A-D, secondary metabolites from Streptomyces sp. SUC1","journal":"Tetrahedron","year":2008,"volume":"64","issue":"32","pages":"7583-7586"},"origin_organism":{"id":541,"type":"Bacterium","genus":"Streptomyces","species":"sp. SUC1","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":["10.1002/anie.201402571"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.tet.2008.05.104","structure_smiles":"C[C@@]12C[C@H]3C(=O)N4[C@@H](C[C@@]5([C@H]4N(C6=C5C=C(C=C6)C(C)(C)C=C)C)C)C(=O)N3[C@@H]1N(C7=CC=CC=C27)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0197835"}],"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":"CN1[C@H]2N3[C@@H](C[C@@]2(C)C2=CC=CC=C12)C(=O)N1[C@@H](C[C@]2(C)[C@H]1N(C)C1=C2C=C(C=C1)C(C)(C)C=C)C3=O","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=NAHMAQLLWPOQSC-FLWKJLKASA-N","subclass":{"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."},"ancestors":["2,5-dioxopiperazines","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Dialkylarylamines","Diazinanes","Dioxopiperazines","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Lactams","N-alkylpiperazines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Piperazines","Pyrroles","Pyrrolidines","Pyrroloindoles","Tertiary alkylarylamines","Tertiary amines","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 pyrroloindoles. These are 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.","substituents":["Pyrroloindole","Alpha-amino acid or derivatives","Indole","Dioxopiperazine","Dialkylarylamine","2,5-dioxopiperazine","N-alkylpiperazine","1,4-diazinane","Piperazine","Benzenoid","Pyrrolidine","Pyrrole","Tertiary carboxylic acid amide","Lactam","Carboxamide group","Carboxylic acid derivative","Azacycle","Hydrocarbon derivative","Amine","Organooxygen compound","Organonitrogen compound","Organic oxide","Organic oxygen compound","Organic nitrogen compound","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."},{"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/C0003684","name":"2,5-dioxopiperazines","chemont_id":"CHEMONTID:0003684","description":"Organic heterocyclic compounds that contain a piperazine with the oxo groups at the 2- and 5-positions. Piperazine is a six-membered heterocyclic compound consisting of two nitrogen atoms and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003357","name":"N-alkylpiperazines","chemont_id":"CHEMONTID:0003357","description":"Organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl group."},{"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/C0000218","name":"Pyrrolidines","chemont_id":"CHEMONTID:0000218","description":"Compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/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/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/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/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","indoles (CHEBI:24828)","dialkylarylamine (CHEBI:23665)","tertiary amino compound (CHEBI:50996)","piperazinone (CHEBI:46846)","N-alkylpiperazine (CHEBI:46845)","benzenoid aromatic compound (CHEBI:33836)","carboxamide (CHEBI:37622)","pyrrolidines (CHEBI:38260)","pyrroles (CHEBI:26455)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","pyrroloindole (CHEBI:48133)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","amine (CHEBI:32952)","tertiary amine (CHEBI:32876)","organic heteromonocyclic compound (CHEBI:25693)","piperazines (CHEBI:26144)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pyrroloindole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}