{"id":20554,"npaid":"NPA020554","original_name":"Benzastatin H","mol_formula":"C18H26N2O2","mol_weight":"302.4180","exact_mass":"302.1994","inchikey":"DGLVSNIKVGBYHU-YIXHJXPBSA-N","smiles":"CC(=C(CC/C(=C/CC1=C(C=CC(=C1)C(=O)N)N)/C)CO)C","cluster_id":2984,"node_id":1495,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H26N2O2/c1-12(2)16(11-21)7-5-13(3)4-6-14-10-15(18(20)22)8-9-17(14)19/h4,8-10,21H,5-7,11,19H2,1-3H3,(H2,20,22)/b13-4+","m_plus_h":"303.2067","m_plus_na":"325.1886","origin_reference":{"doi":"10.7164/antibiotics.54.513","pmid":11513042,"authors":"Kim WG; Ryoo IJ; Park JS; Yoo ID","title":"Benzastatins H and I, New Benzastatin Derivatives with Neuronal Cell Protecting Activity from Streptomyces nitrosporeus","journal":"Journal of Antibiotics","year":2001,"volume":"54","issue":"6","pages":"513-516"},"origin_organism":{"id":2241,"type":"Bacterium","genus":"Streptomyces","species":"nitrosporeus 30643","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":"10.7164/antibiotics.54.513","structure_smiles":"CC(=C(CC/C(=C/CC1=C(C=CC(=C1)C(=O)N)N)/C)CO)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003816"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"CC(C)=C(CO)CC\\C(C)=C\\CC1=C(N)C=CC(=C1)C(N)=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=DGLVSNIKVGBYHU-YIXHJXPBSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001549","name":"Monoterpenoids","chemont_id":"CHEMONTID:0001549","description":"Compounds containing a chain of two isoprene units."},"ancestors":["Alcohols and polyols","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminobenzamides","Aminobenzoic acids and derivatives","Aniline and substituted anilines","Aromatic monoterpenoids","Benzamides","Benzene and substituted derivatives","Benzenoids","Benzoic acids and derivatives","Benzoyl derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monocyclic monoterpenoids","Monoterpenoids","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Prenol lipids","Primary alcohols","Primary amines","Primary carboxylic acid amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.","substituents":["Aminobenzamide","Aminobenzoic acid or derivatives","Aromatic monoterpenoid","Monocyclic monoterpenoid","Benzamide","Benzoic acid or derivatives","Aniline or substituted anilines","Benzoyl","Benzenoid","Monocyclic benzene moiety","Amino acid or derivatives","Primary carboxylic acid amide","Carboxamide group","Carboxylic acid derivative","Alcohol","Primary alcohol","Primary amine","Amine","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Organic nitrogen compound","Organooxygen compound","Organonitrogen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000051","name":"Aromatic monoterpenoids","chemont_id":"CHEMONTID:0000051","description":"Monoterpenoids containing at least one aromatic ring."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001563","name":"Monocyclic monoterpenoids","chemont_id":"CHEMONTID:0001563","description":"Monoterpenoids containing 1 ring in the isoprene chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001917","name":"Aminobenzamides","chemont_id":"CHEMONTID:0001917","description":"Organic compounds containing a benzamide moiety with an amine group attached to the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000178","name":"Benzamides","chemont_id":"CHEMONTID:0000178","description":"Organic compounds containing a carboxamido substituent attached to a benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000284","name":"Aniline and substituted anilines","chemont_id":"CHEMONTID:0000284","description":"Organic compounds containing an aminobenzene moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001662","name":"Primary carboxylic acid amides","chemont_id":"CHEMONTID:0001662","description":"Compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2."},{"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/C0002450","name":"Primary amines","chemont_id":"CHEMONTID:0002450","description":"Amines having the nitrogen atom linked to exactly one hydrocarbyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["monoterpenoid (CHEBI:25409)","benzamides (CHEBI:22702)","carbonyl compound (CHEBI:36586)","anilines (CHEBI:22562)","carboxamide (CHEBI:37622)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","primary amine (CHEBI:32877)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","benzoic acids (CHEBI:22723)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","amine (CHEBI:32952)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C10 isoprenoids (monoterpenes) (PR0102)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}