{"id":17564,"npaid":"NPA017564","original_name":"Cordycepol A","mol_formula":"C15H24O2","mol_weight":"236.3550","exact_mass":"236.1776","inchikey":"OVRVTHVKQKPRTG-YYFQZIEXSA-N","smiles":"CC1=C[C@@H]2OC[C@](C)(O)[C@@H]3CC[C@H](C)[C@@]23CC1","cluster_id":5884,"node_id":637,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H24O2/c1-10-6-7-15-11(2)4-5-12(15)14(3,16)9-17-13(15)8-10/h8,11-13,16H,4-7,9H2,1-3H3/t11-,12-,13-,14-,15+/m0/s1","m_plus_h":"237.1849","m_plus_na":"259.1668","origin_reference":{"doi":"10.1002/hlca.201200068","pmid":null,"authors":"Sun, Yisheng; Zhao, Zhao; Feng, Qiangsheng; Xu, Qinqin; Lue, Longxian; Liu, Ji-Kai; Zhang, Ling; Wu, Bin; Li, Yong-Quan","title":"Unusual spirodecane sesquiterpenes and a fumagillol analogue from cordyceps ophioglossoides","journal":"Helvetica Chimica Acta","year":2013,"volume":"96","issue":"1","pages":"76-84"},"origin_organism":{"id":4977,"type":"Fungus","genus":"Cordyceps","species":"ophioglossoides","taxon":{"id":916,"name":"Cordyceps","rank":"genus","taxon_db":"mycobank","external_id":"1240","ncbi_id":45234,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":913,"name":"Cordycipitaceae","rank":"family","taxon_db":"mycobank","external_id":"504360","ncbi_id":474943}]}},"syntheses":[],"reassignments":[{"reference_doi":"10.1021/acs.orglett.6b02341","structure_smiles":"CC1=C[C@@H]2OC[C@](C)(O)[C@@H]3CC[C@H](C)[C@@]23CC1"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1002/hlca.201200068","structure_smiles":"C[C@@H]1CC[C@@H]2[C@]13CCC(=C[C@H]3OC[C@]2(C)O)C","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/acs.orglett.6b02341","structure_smiles":"CC1=C[C@@H]2OC[C@](C)(O)[C@@H]3CC[C@H](C)[C@@]23CC1","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0287742"}],"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(C)CC[C@]2([H])[C@]11CCC(C)=C[C@@]1([H])OC[C@]2(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=OVRVTHVKQKPRTG-SEBNEYGDSA-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","Chemical entities","Dialkyl ethers","Ethers","Hydrocarbon derivatives","Iridoids and derivatives","Lipids and lipid-like molecules","Monoterpenoids","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Prenol lipids","Tertiary 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 iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.","substituents":["Iridoid-skeleton","Oxane","Tertiary alcohol","Oxacycle","Organoheterocyclic compound","Ether","Dialkyl ether","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001565","name":"Iridoids and derivatives","chemont_id":"CHEMONTID:0001565","description":"Monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"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/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/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":[],"predicted_chebi_terms":["oxanes (CHEBI:46942)","tertiary alcohol (CHEBI:26878)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organic molecule (CHEBI:72695)","iridoid monoterpenoid (CHEBI:50563)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","monoterpenoid (CHEBI:25409)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids (PR010207)","Prenol Lipids (PR)","C10 isoprenoids (monoterpenes) (PR0102)"]},"npclassifier":{"isglycoside":false,"class_results":["Acorane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}