{"id":4912,"npaid":"NPA004912","original_name":"Bisacremine A","mol_formula":"C24H32O4","mol_weight":"384.5160","exact_mass":"384.2301","inchikey":"HNOZTTDBTGBFNA-LXQHMWTASA-N","smiles":"CC1=CC=C(C=C1)/C=C/[C@@]2(CC[C@@](O2)(C)/C=C/C3=C[C@@H]([C@](C[C@@H]3O)(C)O)O)C","cluster_id":2479,"node_id":1946,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H32O4/c1-17-5-7-18(8-6-17)9-11-22(2)13-14-23(3,28-22)12-10-19-15-21(26)24(4,27)16-20(19)25/h5-12,15,20-21,25-27H,13-14,16H2,1-4H3/b11-9+,12-10+/t20-,21-,22+,23+,24+/m0/s1","m_plus_h":"385.2374","m_plus_na":"407.2193","origin_reference":{"doi":"10.1021/np501037x","pmid":26295905,"authors":"Wu, Ping; Yao, Lei; Xu, Liangxiong; Xue, Jinghua; Wei, Xiaoyi","title":"Bisacremines A-D, Dimeric Acremines Produced by a Soil-Derived Acremonium persicinum Strain","journal":"Journal of Natural Products","year":2015,"volume":"78","issue":"9","pages":"2161-2166"},"origin_organism":{"id":1161,"type":"Fungus","genus":"Acremonium","species":"persicinum SC0105","taxon":{"id":900,"name":"Acremonium","rank":"genus","taxon_db":"mycobank","external_id":"7028","ncbi_id":159075,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np501037x","structure_smiles":"CC1=CC=C(C=C1)/C=C/[C@@]2(CC[C@@](O2)(C)/C=C/C3=C[C@@H]([C@](C[C@@H]3O)(C)O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014621"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"Cc1ccc(\\C=C\\[C@]2(C)CC[C@](C)(O2)\\C=C\\C2=C[C@H](O)[C@](C)(O)C[C@@H]2O)cc1","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=HNOZTTDBTGBFNA-LXQHMWTASA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000037","name":"Styrenes","chemont_id":"CHEMONTID:0000037","description":"Organic compounds containing an ethenylbenzene moiety."},"ancestors":["Alcohols and polyols","Benzene and substituted derivatives","Benzenoids","Chemical entities","Cyclic alcohols and derivatives","Cyclitols and derivatives","Dialkyl ethers","Ethers","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Polyols","Secondary alcohols","Styrenes","Tertiary alcohols","Tetrahydrofurans","Toluenes"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.","substituents":["Styrene","Toluene","Cyclitol or derivatives","Tertiary alcohol","Tetrahydrofuran","Secondary alcohol","Dialkyl ether","Ether","Polyol","Oxacycle","Organoheterocyclic compound","Organooxygen compound","Hydrocarbon derivative","Alcohol","Organic oxygen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000037","name":"Styrenes","chemont_id":"CHEMONTID:0000037","description":"Organic compounds containing an ethenylbenzene moiety."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001091","name":"Toluenes","chemont_id":"CHEMONTID:0001091","description":"Compounds containing a benzene ring which bears a methane group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002509","name":"Cyclitols and derivatives","chemont_id":"CHEMONTID:0002509","description":"Compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms. These of also include derivatives where the hydrogen atom of one or more of the hydroxyl groups is replaced with another atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["toluenes (CHEBI:27024)","organooxygen compound (CHEBI:36963)","oxolanes (CHEBI:26912)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organic molecule (CHEBI:72695)","styrenes (CHEBI:26799)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Miscellaneous meroterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}