{"id":22448,"npaid":"NPA022448","original_name":"Asperphenalenone A","mol_formula":"C35H44O7","mol_weight":"576.7300","exact_mass":"576.3087","inchikey":"CSQKRBFZSGLNBY-KGRLNHTJSA-N","smiles":"CC1=CC(=C2C3=C1C(=C(C(=C3C(=O)[C@@](C2=O)(C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(/CCC=C(C)C)\\CO)O)O)C)O)O","cluster_id":6911,"node_id":4773,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C35H44O7/c1-20(2)10-7-14-25(19-36)15-9-13-21(3)11-8-12-22(4)16-17-35(42)33(40)28-26(37)18-23(5)27-29(28)30(34(35)41)32(39)24(6)31(27)38/h10-11,15-16,18,36-39,42H,7-9,12-14,17,19H2,1-6H3/b21-11+,22-16+,25-15-/t35-/m0/s1","m_plus_h":"577.3160","m_plus_na":"599.2979","origin_reference":{"doi":"10.1021/acs.jnatprod.6b00878","pmid":29016131,"authors":"Pang, Xu; Zhao, Jian-Yuan; Fang, Xiao-Mei; Zhang, Tao; Zhang, De-Wu; Liu, Hong-Yu; Su, Jing; Cen, Shan; Yu, Li-Yan","title":"Metabolites from the Plant Endophytic Fungus Aspergillus sp. CPCC 400735 and Their Anti-HIV Activities","journal":"Journal of Natural Products","year":2017,"volume":"80","issue":"10","pages":"2595-2601"},"origin_organism":{"id":7312,"type":"Fungus","genus":"Aspergillus","species":"sp. CPCC 400735","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.6b00878","structure_smiles":"CC1=CC(=C2C3=C1C(=C(C(=C3C(=O)[C@@](C2=O)(C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(/CCC=C(C)C)\\CO)O)O)C)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0017061"}],"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(CC\\C(C)=C(/[H])C[C@]1(O)C(=O)C2=C(O)C=C(C)C3=C2C(=C(O)C(C)=C3O)C1=O)=C(\\C)CC\\C([H])=C(/CO)CCC=C(C)C","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=CSQKRBFZSGLNBY-KGRLNHTJSA-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":["1-hydroxy-2-unsubstituted benzenoids","Acyloins","Alcohols and polyols","Aryl alkyl ketones","Aryl ketones","Benzenoids","Carbonyl compounds","Chemical entities","Diterpenoids","Fatty Acyls","Fatty alcohols","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Long-chain fatty alcohols","Naphthalenes","Naphthols and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenalanes","Phenols","Polyols","Prenol lipids","Primary alcohols","Tertiary alcohols","Vinylogous acids"],"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 diterpenoids. These are terpene compounds formed by four isoprene units.","substituents":["Diterpenoid","Phenalane","Long chain fatty alcohol","1-naphthol","2-naphthol","Naphthalene","Fatty alcohol","Aryl alkyl ketone","Aryl ketone","1-hydroxy-2-unsubstituted benzenoid","Fatty acyl","Benzenoid","Acyloin","Vinylogous acid","Tertiary alcohol","Ketone","Polyol","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Alcohol","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002655","name":"Phenalanes","chemont_id":"CHEMONTID:0002655","description":"Aromatic hydrocarbons containing a cyclohexene ring fused to both benzenes of a naphthalene ring system, so as to form a triad."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002951","name":"Long-chain fatty alcohols","chemont_id":"CHEMONTID:0002951","description":"Fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002088","name":"Acyloins","chemont_id":"CHEMONTID:0002088","description":"Organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/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":"Aromatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["ortho- and peri-fused tricyclic hydrocarbon (CHEBI:51120)","long-chain fatty alcohol (CHEBI:17135)","naphthols (CHEBI:25392)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","enone (CHEBI:51689)","enol (CHEBI:33823)","tertiary alcohol (CHEBI:26878)","polyol (CHEBI:26191)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","diterpenoid (CHEBI:23849)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","aliphatic alcohol (CHEBI:2571)","naphthalenes (CHEBI:25477)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","alcohol (CHEBI:30879)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty alcohols (FA05)","C20 isoprenoids (diterpenes) (PR0104)","Fatty Acyls (FA)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Tetraketide meroterpenoids"],"pathway_results":["Polyketides"],"superclass_results":["Meroterpenoids"]}}