{"id":12011,"npaid":"NPA012011","original_name":"Scytoscalarol","mol_formula":"C26H45N3O","mol_weight":"415.6660","exact_mass":"415.3563","inchikey":"YFYZOMDKMZGTIY-XBPNYNHFSA-N","smiles":"C[C@]12CC[C@H]3[C@]([C@@H]1CC[C@@]4([C@@H]2CCC(=C)[C@H]4CN=C(N)N)C)([C@H](CCC3(C)C)O)C","cluster_id":4564,"node_id":3339,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H45N3O/c1-16-7-8-19-24(4,17(16)15-29-22(27)28)13-10-20-25(19,5)14-9-18-23(2,3)12-11-21(30)26(18,20)6/h17-21,30H,1,7-15H2,2-6H3,(H4,27,28,29)/t17-,18-,19+,20-,21+,24+,25-,26-/m1/s1","m_plus_h":"416.3636","m_plus_na":"438.3455","origin_reference":{"doi":"10.1021/np900288x","pmid":19888742,"authors":"Mo, Shunyan; Krunic, Aleksej; Pegan, Scott D.; Franzblau, Scott G.; Orjala, Jimmy","title":"An antimicrobial guanidine-bearing sesterterpene from the cultured cyanobacterium Scytonema sp","journal":"Journal of Natural Products","year":2009,"volume":"72","issue":"11","pages":"2043-2045"},"origin_organism":{"id":4394,"type":"Bacterium","genus":"Scytonema","species":"sp. (UTEX 1163)","taxon":{"id":446,"name":"Scytonema","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1203,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":444,"name":"Scytonemataceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1182}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np900288x","structure_smiles":"C[C@]12CC[C@H]3[C@]([C@@H]1CC[C@@]4([C@@H]2CCC(=C)[C@H]4CN=C(N)N)C)([C@H](CCC3(C)C)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00010128199%Scytoscalarol%3"},{"external_db_name":"npmrd","external_db_code":"NP0008844"}],"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@]1(O)CCC(C)(C)[C@@]2([H])CC[C@]3(C)[C@@]4([H])CCC(=C)[C@@]([H])(CNC(N)=N)[C@]4(C)CC[C@@]3([H])[C@]12C","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=YFYZOMDKMZGTIY-XBPNYNHFSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001552","name":"Sesterterpenoids","chemont_id":"CHEMONTID:0001552","description":"Terpenes composed of five consecutive isoprene units."},"ancestors":["Alcohols and polyols","Carboximidamides","Chemical entities","Cyclic alcohols and derivatives","Guanidines","Hydrocarbon derivatives","Imines","Lipids and lipid-like molecules","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Prenol lipids","Scalarane sesterterpenoids","Secondary alcohols","Sesterterpenoids","Steroids and steroid derivatives"],"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 scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions.","substituents":["Scalarane sesterterpenoid","Steroid","Cyclic alcohol","Secondary alcohol","Guanidine","Carboximidamide","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Imine","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002883","name":"Scalarane sesterterpenoids","chemont_id":"CHEMONTID:0002883","description":"Sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000258","name":"Steroids and steroid derivatives","chemont_id":"CHEMONTID:0000258","description":"Compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred."},{"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/C0000375","name":"Guanidines","chemont_id":"CHEMONTID:0000375","description":"Compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5."},{"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/C0003152","name":"Carboximidamides","chemont_id":"CHEMONTID:0003152","description":"Organonitrogen compounds with the general formula RN=CN(R')(R''), (R,R',R'' = H or organyl group)."},{"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/C0000117","name":"Imines","chemont_id":"CHEMONTID:0000117","description":"Compounds containing an imine functional group, with the general structure RN=CR2 (R = H, hydrocarbyl)."},{"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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["steroid (CHEBI:35341)","secondary alcohol (CHEBI:35681)","guanidines (CHEBI:24436)","organic hydroxy compound (CHEBI:33822)","organonitrogen compound (CHEBI:35352)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","imine (CHEBI:24783)","organic molecule (CHEBI:72695)","scalarane sesterterpenoid (CHEBI:59370)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","ether lipid (CHEBI:64611)","sesterterpenoid (CHEBI:26660)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Sterol Lipids (ST)","Scalarane sesterterpenoids (PR010506)","Prenol Lipids (PR)","C25 isoprenoids (sesterterpenes) (PR0105)"]},"npclassifier":{"isglycoside":false,"class_results":["Scalarane sesterterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesterterpenoids"]}}