{"id":32792,"npaid":"NPA032792","original_name":"Sporandol","mol_formula":"C28H26O8","mol_weight":"490.5080","exact_mass":"490.1628","inchikey":"RWIGLPLTVRHAGL-UHFFFAOYSA-N","smiles":"COC1=C(C2=C(OC)C=C3C=C(C)C(C(C)=O)=C(O)C3=C2O)C(O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1","cluster_id":9479,"node_id":6345,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H26O8/c1-11-7-15-9-17(35-5)23(27(33)21(15)25(31)19(11)13(3)29)24-18(36-6)10-16-8-12(2)20(14(4)30)26(32)22(16)28(24)34/h7-10,31-34H,1-6H3","m_plus_h":"491.1701","m_plus_na":"513.1520","origin_reference":{"doi":"10.1016/S0960-894X(97)00226-6","pmid":null,"authors":"Tsipouras, Athanasios; Goetz, Michael A.; Hensens, Otto D.; Liesch, Jerrold M.; Ostlind, Dan A.; Williamson, Joanne M.; Dombrowski, Anne W.; Ball, Richard G.; Singh, Sheo B.","title":"Sporandol: A novel antiparasitic binaphthalene from Chrysosporium meridarium","journal":"Bioorganic and Medicinal Chemistry Letters","year":1997,"volume":"7","issue":"10","pages":"1279-1282"},"origin_organism":{"id":10630,"type":"Fungus","genus":"Chrysosporium","species":"meridarium","taxon":{"id":1218,"name":"Chrysosporium","rank":"genus","taxon_db":"mycobank","external_id":"7645","ncbi_id":40411,"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":1213,"name":"Onygenales","rank":"order","taxon_db":"mycobank","external_id":"90487","ncbi_id":33183},{"id":1214,"name":"Onygenaceae","rank":"family","taxon_db":"mycobank","external_id":"701074","ncbi_id":33184}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/S0960-894X(97)00226-6","structure_smiles":"COC1=C(C2=C(OC)C=C3C=C(C)C(C(C)=O)=C(O)C3=C2O)C(O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002507"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},"smiles":"COC1=CC2=CC(C)=C(C(C)=O)C(O)=C2C(O)=C1C1=C(O)C2=C(O)C(C(C)=O)=C(C)C=C2C=C1OC","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=RWIGLPLTVRHAGL-UHFFFAOYSA-N","subclass":{"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."},"ancestors":["1-hydroxy-4-unsubstituted benzenoids","Acetophenones","Alkyl aryl ethers","Anisoles","Aryl alkyl ketones","Aryl ketones","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Chemical entities","Ethers","Hydrocarbon derivatives","Ketones","Naphthalenes","Naphthols and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenol ethers","Phenols","Vinylogous acids"],"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 naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.","substituents":["1-naphthol","Acetophenone","Anisole","Aryl alkyl ketone","Aryl ketone","Phenol ether","1-hydroxy-4-unsubstituted benzenoid","Alkyl aryl ether","Phenol","Vinylogous acid","Ketone","Ether","Organic oxygen compound","Hydrocarbon derivative","Organic oxide","Organooxygen compound","Aromatic homopolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000119","name":"Acetophenones","chemont_id":"CHEMONTID:0000119","description":"Organic compounds containing the acetophenone structure."},{"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/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"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/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":["acetophenones (CHEBI:22187)","aromatic ketone (CHEBI:76224)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","naphthols (CHEBI:25392)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","ether (CHEBI:25698)","organic acid (CHEBI:64709)","naphthalenes (CHEBI:25477)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}