{"id":1453,"npaid":"NPA001453","original_name":"FR90I537","mol_formula":"C23H29N3O6S2","mol_weight":"507.6340","exact_mass":"507.1498","inchikey":"HKEFKAJRMICMPZ-NRFANRHFSA-N","smiles":"CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSC1=C(C2=CC=CC=C2C3=C1SCC(=O)N3)O)O","cluster_id":951,"node_id":819,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H29N3O6S2/c1-23(2,12-27)21(31)22(32)25-8-7-15(28)24-9-10-33-20-18(30)14-6-4-3-5-13(14)17-19(20)34-11-16(29)26-17/h3-6,21,27,30-31H,7-12H2,1-2H3,(H,24,28)(H,25,32)(H,26,29)/t21-/m0/s1","m_plus_h":"508.1571","m_plus_na":"530.1390","origin_reference":{"doi":"10.7164/antibiotics.48.757","pmid":7592017,"authors":"Oohata; Hori; Yamagishi; Fujita; Takase; Yamashita; Terano; Okuhara","title":"A new aromatase inhibitor, FR90I537: I. Taxonomy, fermentation, isolation, physicochemical characteristics and biological activities","journal":"Journal of Antibiotics","year":1995,"volume":"48","issue":"8","pages":"757-762"},"origin_organism":{"id":1073,"type":"Bacterium","genus":"Bacillus","species":"sp. No. 3072","taxon":{"id":379,"name":"Bacillus","rank":"genus","taxon_db":"lpsn","external_id":"515217","ncbi_id":1386,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":372,"name":"Firmicutes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1239},{"id":373,"name":"Bacilli","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":91061},{"id":374,"name":"Bacillales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1385},{"id":377,"name":"Bacillaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":186817}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.48.757","structure_smiles":"CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSC1=C(C2=CC=CC=C2C3=C1SCC(=O)N3)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022258"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},"smiles":"CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSC1=C(O)C2=CC=CC=C2C2=C1SCC(=O)N2","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=HKEFKAJRMICMPZ-NRFANRHFSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002441","name":"Naphthols and derivatives","chemont_id":"CHEMONTID:0002441","description":"Naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position."},"ancestors":["1,4-thiazines","Alcohols and polyols","Alkylarylthioethers","Amino acids and derivatives","Amino acids, peptides, and analogues","Aryl thioethers","Azacyclic compounds","Benzenoids","Benzothiazines","Beta amino acids and derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Lactams","Lipids and lipid-like molecules","Monosaccharides","N-acyl amines","Naphthalenes","Naphthols and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Primary alcohols","Secondary alcohols","Secondary carboxylic acid amides","Sulfenyl compounds","Thiazines","Thioethers","Thiophenol ethers"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.","substituents":["Beta amino acid or derivatives","1-naphthol","Benzothiazine","Aryl thioether","Thiophenol ether","Alkylarylthioether","Para-thiazine","Fatty amide","Monosaccharide","N-acyl-amine","Fatty acyl","Secondary carboxylic acid amide","Secondary alcohol","Carboxamide group","Lactam","Azacycle","Thioether","Organoheterocyclic compound","Sulfenyl compound","Carboxylic acid derivative","Organic oxide","Organic nitrogen compound","Organopnictogen compound","Alcohol","Organonitrogen compound","Organooxygen compound","Carbonyl group","Organosulfur compound","Hydrocarbon derivative","Primary alcohol","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002441","name":"Naphthols and derivatives","chemont_id":"CHEMONTID:0002441","description":"Naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001878","name":"Beta amino acids and derivatives","chemont_id":"CHEMONTID:0001878","description":"Amino acids having a (-NH2) group attached to the beta carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000309","name":"Benzothiazines","chemont_id":"CHEMONTID:0000309","description":"Organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002359","name":"Thiophenol ethers","chemont_id":"CHEMONTID:0002359","description":"Thioether derivatives of thiophenols. Thiophenol is a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003863","name":"Alkylarylthioethers","chemont_id":"CHEMONTID:0003863","description":"Organosulfur compounds containing a thioether group that is substituted by an alkyl and an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001349","name":"1,4-thiazines","chemont_id":"CHEMONTID:0001349","description":"Organic compounds containing 1,4-thiazine, a six-member ring with a nitrogen and a sulfur atoms in ring positions 1 and 4 respectively, as well as two double bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"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/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"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/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"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."},{"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/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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","benzothiazine (CHEBI:46899)","organic sulfide (CHEBI:16385)","aryl sulfide (CHEBI:35683)","1,4-thiazine (CHEBI:46976)","monosaccharide (CHEBI:35381)","fatty amide (CHEBI:29348)","lactam (CHEBI:24995)","secondary alcohol (CHEBI:35681)","carboxamide (CHEBI:37622)","organonitrogen heterocyclic compound (CHEBI:38101)","organosulfur compound (CHEBI:33261)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","primary alcohol (CHEBI:15734)","naphthols (CHEBI:25392)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","thiazine (CHEBI:38326)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","lipid (CHEBI:18059)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","naphthalenes (CHEBI:25477)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}