{"id":9894,"npaid":"NPA009894","original_name":"Phellibaumin D","mol_formula":"C22H16O9","mol_weight":"424.3610","exact_mass":"424.0794","inchikey":"HODNKSQSWYYPLV-IHRVKPHJSA-N","smiles":"C1=CC(=C(C=C1/C=C/C2=CC(=C(C(=O)O2)/C(=C/C3=CC(=C(C=C3)O)O)/C(=O)O)O)O)O","cluster_id":1913,"node_id":846,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H16O9/c23-15-5-2-11(8-17(15)25)1-4-13-10-19(27)20(22(30)31-13)14(21(28)29)7-12-3-6-16(24)18(26)9-12/h1-10,23-27H,(H,28,29)/b4-1+,14-7-","m_plus_h":"425.0867","m_plus_na":"447.0686","origin_reference":{"doi":"10.1016/j.bmcl.2011.04.025","pmid":21531558,"authors":"Wu, Chang-Sheng; Lin, Zhao-Min; Wang, Li-Ning; Guo, Dong-Xiao; Wang, Shu-Qi; Liu, Yong-Qing; Yuan, Hui-Qing; Lou, Hong-Xiang","title":"Phenolic compounds with NF-κB inhibitory effects from the fungus Phellinus baumii","journal":"Bioorganic and Medicinal Chemistry Letters","year":2011,"volume":"21","issue":"11","pages":"3261-3267"},"origin_organism":{"id":1103,"type":"Fungus","genus":"Phellinus","species":"baumii","taxon":{"id":1637,"name":"Phellinus","rank":"genus","taxon_db":"mycobank","external_id":"18246","ncbi_id":40470,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1632,"name":"Hymenochaetales","rank":"order","taxon_db":"mycobank","external_id":"90548","ncbi_id":139380},{"id":1633,"name":"Hymenochaetaceae","rank":"family","taxon_db":"mycobank","external_id":"536196","ncbi_id":40424}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.bmcl.2011.04.025","structure_smiles":"C1=CC(=C(C=C1/C=C/C2=CC(=C(C(=O)O2)/C(=C/C3=CC(=C(C=C3)O)O)/C(=O)O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009991"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000476","name":"Cinnamic acids and derivatives","chemont_id":"CHEMONTID:0000476","description":"Organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid."},"smiles":"OC(=O)C(=C/c1ccc(O)c(O)c1)\\C1=C(O)C=C(OC1=O)\\C=C\\c1ccc(O)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=HODNKSQSWYYPLV-IHRVKPHJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001391","name":"Hydroxycinnamic acids and derivatives","chemont_id":"CHEMONTID:0001391","description":"Compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Benzene and substituted derivatives","Benzenediols","Benzenoids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Catechols","Chemical entities","Cinnamic acids","Cinnamic acids and derivatives","Coumaric acids and derivatives","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxycinnamic acids","Hydroxycinnamic acids and derivatives","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Phenylpropanoids and polyketides","Pyranones and derivatives","Pyrans","Styrenes","Vinylogous acids"],"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 hydroxycinnamic acids. These are compounds containing an cinnamic acid where the benzene ring is hydroxylated.","substituents":["Cinnamic acid","Coumaric acid or derivatives","Hydroxycinnamic acid","Catechol","Styrene","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Pyranone","Benzenoid","Pyran","Monocyclic benzene moiety","Heteroaromatic compound","Vinylogous acid","Lactone","Carboxylic acid derivative","Oxacycle","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Carboxylic acid","Hydrocarbon derivative","Organic oxygen compound","Organic oxide","Organooxygen compound","Carbonyl group","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002503","name":"Hydroxycinnamic acids","chemont_id":"CHEMONTID:0002503","description":"Compounds containing an cinnamic acid where the benzene ring is hydroxylated."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002504","name":"Cinnamic acids","chemont_id":"CHEMONTID:0002504","description":"Organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000059","name":"Coumaric acids and derivatives","chemont_id":"CHEMONTID:0000059","description":"Aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000037","name":"Styrenes","chemont_id":"CHEMONTID:0000037","description":"Organic compounds containing an ethenylbenzene moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000135","name":"Catechols","chemont_id":"CHEMONTID:0000135","description":"Compounds containing a 1,2-benzenediol 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/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/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/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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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/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."},{"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":["cinnamic acids (CHEBI:23252)","hydroxycinnamic acid (CHEBI:24689)","styrenes (CHEBI:26799)","catechols (CHEBI:33566)","pyranone (CHEBI:37963)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic aromatic compound (CHEBI:33659)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","monocarboxylic acid (CHEBI:25384)","organic oxide (CHEBI:25701)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","olefinic compound (CHEBI:78840)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","benzenediols (CHEBI:33570)","organic heterocyclic compound (CHEBI:24532)","pyrans (CHEBI:26407)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Kavalactones and derivatives"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Styrylpyrones"]}}