{"id":11655,"npaid":"NPA011655","original_name":"Rikuzenol","mol_formula":"C21H18O7","mol_weight":"382.3680","exact_mass":"382.1053","inchikey":"PSZMLNIAWXBYSK-UHFFFAOYSA-N","smiles":"CC1=CC2=C(C(=C1)O)OC3=C(C(=CC(=C3O)O)C)C4=C(O2)C(=C(C=C4C)O)O","cluster_id":4482,"node_id":3283,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H18O7/c1-8-4-13(24)19-14(5-8)27-20-15(9(2)6-11(22)17(20)25)16-10(3)7-12(23)18(26)21(16)28-19/h4-7,22-26H,1-3H3","m_plus_h":"383.1126","m_plus_na":"405.0945","origin_reference":{"doi":"10.1248/cpb.51.794","pmid":12843584,"authors":"Takenaka, Yukiko; Tanahashi, Takao; Nagakura, Naotaka; Hamada, Nobuo","title":"Phenyl Ethers from Cultured Lichen Mycobionts of Graphis scripta var. serpentina and G. rikuzensis","journal":"Chemical and Pharmaceutical Bulletin","year":2003,"volume":"51","issue":"7","pages":"794-797"},"origin_organism":{"id":4334,"type":"Fungus","genus":"Graphis","species":"scripta var. serpintine No. NH9881341","taxon":{"id":837,"name":"Graphis","rank":"genus","taxon_db":"mycobank","external_id":"2131","ncbi_id":71599,"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":787,"name":"Lecanoromycetes","rank":"class","taxon_db":"mycobank","external_id":"501486","ncbi_id":147547},{"id":835,"name":"Ostropales","rank":"order","taxon_db":"mycobank","external_id":"90490","ncbi_id":38074},{"id":836,"name":"Graphidaceae","rank":"family","taxon_db":"mycobank","external_id":"80816","ncbi_id":71598}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1248/cpb.51.794","structure_smiles":"CC1=CC2=C(C(=C1)O)OC3=C(C(=CC(=C3O)O)C)C4=C(O2)C(=C(C=C4C)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004669"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000238","name":"Tannins","chemont_id":"CHEMONTID:0000238","description":"Naturally occurring polyphenols which be categorized into four main classes: hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol)."},"smiles":"CC1=CC2=C(OC3=C(C(C)=CC(O)=C3O)C3=C(O2)C(O)=C(O)C=C3C)C(O)=C1","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=PSZMLNIAWXBYSK-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001710","name":"Hydrolyzable tannins","chemont_id":"CHEMONTID:0001710","description":"Tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Benzenoids","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Hydrolyzable tannins","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Phenylpropanoids and polyketides","Polyols","Tannins"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.","substituents":["Hydrolyzable tannin","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Benzenoid","Heteroaromatic compound","Oxacycle","Organoheterocyclic compound","Polyol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001710","name":"Hydrolyzable tannins","chemont_id":"CHEMONTID:0001710","description":"Tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit."},"intermediate_nodes":[],"alternative_parents":[{"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/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/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/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/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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenols (CHEBI:33853)","organic aromatic compound (CHEBI:33659)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","tannin (CHEBI:26848)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Simple aromatic polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Aromatic polyketides"]}}