{"id":20866,"npaid":"NPA020866","original_name":"Terpentecin","mol_formula":"C20H28O6","mol_weight":"364.4380","exact_mass":"364.1886","inchikey":"ISTOHHFNKVUOKP-BRUMOIPRSA-N","smiles":"C[C@@H]1[C@H](C(=O)[C@]2([C@H]([C@]1(C)C[C@H]([C@@]3(CO3)C(=O)C=O)O)CCC=C2C)C)O","cluster_id":1993,"node_id":1599,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,16,22,24H,5,7-8,10H2,1-4H3/t12-,13+,14-,16-,18-,19-,20+/m1/s1","m_plus_h":"365.1959","m_plus_na":"387.1778","origin_reference":{"doi":"10.7164/antibiotics.38.1664","pmid":3841535,"authors":"Tamamura T; Sawa T; Isshiki K; Masuda T; Homma Y; Inuma H; Naganawa H; Hamada M; Takeuchi T; Umezawa H","title":"ISOLATION AND CHARACTERIZATION OF TERPENTECIN, A NEW ANTITUMOR ANTIBIOTIC","journal":"Journal of Antibiotics","year":1985,"volume":"38","issue":"12","pages":"1664-1669"},"origin_organism":{"id":6101,"type":"Bacterium","genus":"Kitasatospora","species":"strain MF730-N6","taxon":{"id":281,"name":"Kitasatospora","rank":"genus","taxon_db":"lpsn","external_id":"515888","ncbi_id":2063,"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.38.1664","structure_smiles":"C[C@@H]1[C@H](C(=O)[C@]2([C@H]([C@]1(C)C[C@H]([C@@]3(CO3)C(=O)C=O)O)CCC=C2C)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0021292"}],"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":"[H][C@@](O)(C[C@]1(C)[C@]([H])(C)[C@@]([H])(O)C(=O)[C@]2(C)C(C)=CCC[C@@]12[H])[C@@]1(CO1)C(=O)C=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=ISTOHHFNKVUOKP-BRUMOIPRSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},"ancestors":["Alcohols and polyols","Aldehydes","Alpha ketoaldehydes","Beta-hydroxy ketones","Carbonyl compounds","Chemical entities","Colensane and clerodane diterpenoids","Cyclic alcohols and derivatives","Dialkyl ethers","Diterpenoids","Epoxides","Ethers","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Prenol lipids","Secondary alcohols"],"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 colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.","substituents":["Clerodane diterpenoid","Beta-hydroxy ketone","Alpha-ketoaldehyde","Cyclic alcohol","Ketone","Secondary alcohol","Oxacycle","Dialkyl ether","Oxirane","Ether","Organoheterocyclic compound","Aldehyde","Organic oxide","Carbonyl group","Hydrocarbon derivative","Alcohol","Organooxygen compound","Organic oxygen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001757","name":"Colensane and clerodane diterpenoids","chemont_id":"CHEMONTID:0001757","description":"Diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002913","name":"Beta-hydroxy ketones","chemont_id":"CHEMONTID:0002913","description":"Ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001280","name":"Alpha ketoaldehydes","chemont_id":"CHEMONTID:0001280","description":"Organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon."},{"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/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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":"Aliphatic heteropolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:50301","annotations":["diterpenoid","carbocyclic antibiotic"]},{"source":"LIPID MAPS","source_id":"LMPR0104040002","annotations":["Colensane and clerodane diterpenoids"]}],"predicted_chebi_terms":["beta-hydroxy ketone (CHEBI:55380)","2-oxo aldehyde (CHEBI:27659)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","diterpenoid (CHEBI:23849)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","aldehyde (CHEBI:17478)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Colensane and clerodane diterpenoids (PR010404)","Prenol Lipids (PR)","C20 isoprenoids (diterpenes) (PR0104)"]},"npclassifier":{"isglycoside":false,"class_results":["Colensane and Clerodane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}