{"id":1381,"npaid":"NPA001381","original_name":"3-deoxyaphidicolin","mol_formula":"C20H34O3","mol_weight":"322.4890","exact_mass":"322.2508","inchikey":"VHWTVINEPPOCLA-DTMQFJJTSA-N","smiles":"C[C@]1(CCC[C@]2([C@H]1CC[C@@H]3[C@@]24CC[C@@]([C@H](C3)C4)(CO)O)C)CO","cluster_id":29,"node_id":28,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H34O3/c1-17(12-21)6-3-7-18(2)16(17)5-4-14-10-15-11-19(14,18)8-9-20(15,23)13-22/h14-16,21-23H,3-13H2,1-2H3/t14-,15+,16-,17-,18-,19-,20-/m0/s1","m_plus_h":"323.2581","m_plus_na":"345.2400","origin_reference":{"doi":"10.1093/nar/11.4.1197","pmid":6402759,"authors":"Haraguchi, T; Oguro, M; Nagano, H; Ichihara, A; Sakamura, S","title":"Specific inhibitors of eukaryotic DNA synthesis and DNA polymerase alpha, 3-deoxyaphidicolin and aphidicolin-17-monoacetate","journal":"Nucleic Acids Research","year":1983,"volume":"11","issue":"4","pages":"1197-1209"},"origin_organism":{"id":1031,"type":"Fungus","genus":"Phoma","species":"betae Frank PS-13","taxon":{"id":723,"name":"Phoma","rank":"genus","taxon_db":"mycobank","external_id":"9358","ncbi_id":37463,"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":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1093/nar/11.4.1197","structure_smiles":"C[C@]1(CCC[C@]2([C@H]1CC[C@@H]3[C@@]24CC[C@@]([C@H](C3)C4)(CO)O)C)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000676"},{"external_db_name":"npmrd","external_db_code":"NP0021840"}],"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":"C[C@@]1(CO)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@]21CC[C@]3(O)CO","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=VHWTVINEPPOCLA-DTMQFJJTSA-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","Aphidicolane and stemodane diterpenoids","Chemical entities","Cyclic alcohols and derivatives","Diterpenoids","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Primary alcohols","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 aphidicolane and stemodane diterpenoids. These are diterpenoids with a structure based on the aphidicolane or the stemodane  skeleton.","substituents":["Aphidicolane or stemodane diterpenoid","Tertiary alcohol","Cyclic alcohol","Organic oxygen compound","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002931","name":"Aphidicolane and stemodane diterpenoids","chemont_id":"CHEMONTID:0002931","description":"Diterpenoids with a structure based on the aphidicolane or the stemodane  skeleton."},"intermediate_nodes":[],"alternative_parents":[{"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/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/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/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":["tertiary alcohol (CHEBI:26878)","organic hydroxy compound (CHEBI:33822)","primary alcohol (CHEBI:15734)","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)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Aphidicolane diterpenoids (PR010416)","Prenol Lipids (PR)","C20 isoprenoids (diterpenes) (PR0104)"]},"npclassifier":{"isglycoside":false,"class_results":["Aphidicolane diterpenoids","Tetracyclic diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}