{"id":16205,"npaid":"NPA016205","original_name":"Rubrumline E","mol_formula":"C25H31N3O4","mol_weight":"437.5400","exact_mass":"437.2315","inchikey":"FVZOTPZNUUTBPN-DTBYZMGXSA-N","smiles":"CC(C)(C=C)C1=C(C2=C(N1)C=CC(=C2)C[C@@H](C(C)(C)OC)O)/C=C\\3/C(=O)NC(=C)C(=O)N3","cluster_id":26,"node_id":25,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H31N3O4/c1-8-24(3,4)21-17(13-19-23(31)26-14(2)22(30)28-19)16-11-15(9-10-18(16)27-21)12-20(29)25(5,6)32-7/h8-11,13,20,27,29H,1-2,12H2,3-7H3,(H,26,31)(H,28,30)/b19-13-/t20-/m0/s1","m_plus_h":"438.2388","m_plus_na":"460.2207","origin_reference":{"doi":"10.1016/j.ejmech.2015.02.006","pmid":25681711,"authors":"Chen, Xueqing; Si, Longlong; Liu, Dong; Proksch, Peter; Zhang, Lihe; Zhou, Demin; Lin, Wenhan","title":"Neoechinulin B and its analogues as potential entry inhibitors of influenza viruses, targeting viral hemagglutinin","journal":"European Journal of Medicinal Chemistry","year":2015,"volume":"93","issue":null,"pages":"182-195"},"origin_organism":{"id":87,"type":"Fungus","genus":"Eurotium","species":"rubrum","taxon":{"id":1238,"name":"Eurotium","rank":"genus","taxon_db":"mycobank","external_id":"1942","ncbi_id":28569,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.ejmech.2015.02.006","structure_smiles":"CC(C)(C=C)C1=C(C2=C(N1)C=CC(=C2)C[C@@H](C(C)(C)OC)O)/C=C\\3/C(=O)NC(=C)C(=O)N3","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013816"}],"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(C)(C)[C@@H](O)Cc1ccc2[nH]c(c(\\C=c3/[nH]c(=O)c(=C)[nH]c3=O)c2c1)C(C)(C)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=FVZOTPZNUUTBPN-DTBYZMGXSA-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":["Alcohols and polyols","Azacyclic compounds","Benzenoids","Chemical entities","Dialkyl ethers","Diazines","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Lactams","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Pyrazines","Pyrroles","Secondary alcohols","Substituted 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 indoles. 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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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["pyrroles (CHEBI:26455)","pyrazines (CHEBI:38314)","benzenoid aromatic compound (CHEBI:33836)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","ether (CHEBI:25698)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","indoles (CHEBI:24828)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","diazines (CHEBI:38313)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Indole diketopiperazine alkaloids (L-Trp, L-Ala)"],"pathway_results":["Alkaloids","Amino acids and Peptides"],"superclass_results":["Peptide alkaloids"]}}