{"id":18794,"npaid":"NPA018794","original_name":"Varixanthone","mol_formula":"C26H28O8","mol_weight":"468.5020","exact_mass":"468.1784","inchikey":"GOKVXLNHAYUYGV-FXCLAUTBSA-N","smiles":"CC1=CC2=C(C3=C1OC[C@@H]([C@H]3O)C(=C)C)C(=O)C4=C(C=CC(=C4O2)C[C@@H](C(C)(C)O)OC=O)O","cluster_id":2037,"node_id":1631,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H28O8/c1-12(2)15-10-32-24-13(3)8-17-20(21(24)22(15)29)23(30)19-16(28)7-6-14(25(19)34-17)9-18(33-11-27)26(4,5)31/h6-8,11,15,18,22,28-29,31H,1,9-10H2,2-5H3/t15-,18+,22-/m1/s1","m_plus_h":"469.1857","m_plus_na":"491.1676","origin_reference":{"doi":"10.1021/np0103214","pmid":11908979,"authors":"Malmstrom, Joan; Christophersen, Carsten; Barrero, Alejandro F.; Enrique Oltra; Justicia, Jose; Rosales, Antonio","title":"Bioactive metabolites from a marine-derived strain of the fungus Emericella variecolor","journal":"Journal of Natural Products","year":2002,"volume":"65","issue":"3","pages":"364-367"},"origin_organism":{"id":52,"type":"Fungus","genus":"Emericella","species":"variecolor","taxon":{"id":1244,"name":"Emericella","rank":"genus","taxon_db":"mycobank","external_id":"1772","ncbi_id":5071,"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":1240,"name":"Trichocomaceae","rank":"family","taxon_db":"mycobank","external_id":"81485","ncbi_id":28568}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np0103214","structure_smiles":"CC1=CC2=C(C3=C1OC[C@@H]([C@H]3O)C(=C)C)C(=O)C4=C(C=CC(=C4O2)C[C@@H](C(C)(C)O)OC=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004090"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"smiles":"CC(=C)[C@H]1COC2=C([C@@H]1O)C1=C(OC3=C(C[C@H](OC=O)C(C)(C)O)C=CC(O)=C3C1=O)C=C2C","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=GOKVXLNHAYUYGV-FXCLAUTBSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","4-prenylated xanthones","Alcohols and polyols","Alkyl aryl ethers","Benzenoids","Benzopyrans","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Chromones","Dibenzopyrans","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Pyranones and derivatives","Pyranoxanthones","Pyrans","Secondary alcohols","Tertiary alcohols","Vinylogous acids","Xanthenes","Xanthones"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.","substituents":["4-prenylated xanthone","Pyranoxanthone","Chromone","1-hydroxy-2-unsubstituted benzenoid","Alkyl aryl ether","Phenol","Pyranone","Pyran","Benzenoid","Tertiary alcohol","Heteroaromatic compound","Vinylogous acid","Secondary alcohol","Carboxylic acid ester","Oxacycle","Monocarboxylic acid or derivatives","Ether","Carboxylic acid derivative","Alcohol","Hydrocarbon derivative","Organooxygen compound","Organic oxide","Carbonyl group","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003518","name":"4-prenylated xanthones","chemont_id":"CHEMONTID:0003518","description":"Organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002817","name":"Dibenzopyrans","chemont_id":"CHEMONTID:0002817","description":"Organic heterocyclic compounds with a structure containing a dibenzopyran moiety, made up of two benzene rings fused to a central pyran ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000200","name":"Xanthenes","chemont_id":"CHEMONTID:0000200","description":"Polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000204","name":"Xanthones","chemont_id":"CHEMONTID:0000204","description":"Polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003521","name":"Pyranoxanthones","chemont_id":"CHEMONTID:0003521","description":"Organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000144","name":"Chromones","chemont_id":"CHEMONTID:0000144","description":"Compounds containing a benzopyran-4-one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},{"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/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/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/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["pyranoxanthones (CHEBI:71238)","chromones (CHEBI:23238)","pyranone (CHEBI:37963)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","tertiary alcohol (CHEBI:26878)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","xanthones (CHEBI:51149)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","dibenzopyran (CHEBI:39203)","xanthenes (CHEBI:38835)","pyrans (CHEBI:26407)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","benzenoid aromatic compound (CHEBI:33836)","organic acid (CHEBI:64709)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carboxylic acid (CHEBI:33575)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)","Dibenzofurans, griseofulvins, dibenzopyrans and xanthones (PK1306)"]},"npclassifier":{"isglycoside":false,"class_results":["Methyl xanthones"],"pathway_results":["Polyketides"],"superclass_results":["Xanthones"]}}