{"id":12019,"npaid":"NPA012019","original_name":"Applanatumin A","mol_formula":"C32H30O12","mol_weight":"606.5800","exact_mass":"606.1737","inchikey":"FJKXTYHCAANBDR-LZVHQSEYSA-N","smiles":"O=CC1=C[C@H]2C[C@@]([C@@H]3CC[C@@H](C(=O)O)[C@]34OC3=C(C=C(O)C=C3)C4=O)(C1)[C@@H](O)[C@@](CC(=O)C1=C(O)C=CC(O)=C1)(C(=O)O)C2","cluster_id":4568,"node_id":3342,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H30O12/c33-14-16-7-15-10-30(12-16,28(41)31(11-15,29(42)43)13-23(37)19-8-17(34)1-4-22(19)36)25-6-3-21(27(39)40)32(25)26(38)20-9-18(35)2-5-24(20)44-32/h1-2,4-5,7-9,14-15,21,25,28,34-36,41H,3,6,10-13H2,(H,39,40)(H,42,43)/t15-,21-,25-,28+,30-,31+,32-/m0/s1","m_plus_h":"607.1810","m_plus_na":"629.1629","origin_reference":{"doi":"10.1021/ol503610b","pmid":25706347,"authors":"Luo, Qi; Di, Lei; Dai, Wei-Feng; Lu, Qing; Yan, Yong-Ming; Yang, Zhu-Liang; Li, Rong-Tao; Cheng, Yong-Xian","title":"Applanatumin A, a new dimeric meroterpenoid from Ganoderma applanatum that displays potent antifibrotic activity","journal":"Organic Letters","year":2015,"volume":"17","issue":"5","pages":"1110-1113"},"origin_organism":{"id":106,"type":"Fungus","genus":"Ganoderma","species":"applanatum","taxon":{"id":1515,"name":"Ganoderma","rank":"genus","taxon_db":"mycobank","external_id":"17639","ncbi_id":5314,"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":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1512,"name":"Ganodermataceae","rank":"family","taxon_db":"mycobank","external_id":"80782","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ol503610b","structure_smiles":"O=CC1=C[C@H]2C[C@@]([C@@H]3CC[C@@H](C(=O)O)[C@]34OC3=C(C=C(O)C=C3)C4=O)(C1)[C@@H](O)[C@@](CC(=O)C1=C(O)C=CC(O)=C1)(C(=O)O)C2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013849"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"OC1C(CC(=O)C2=C(O)C=CC(O)=C2)(CC2CC1(CC(C=O)=C2)C1CCC(C(O)=O)C11OC2=C(C=C(O)C=C2)C1=O)C(O)=O","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=FJKXTYHCAANBDR-UHFFFAOYSA-N","subclass":{"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."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Aldehydes","Alkyl aryl ethers","Alkyl-phenylketones","Aryl alkyl ketones","Aryl ketones","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzofurans","Benzoyl derivatives","Beta hydroxy acids and derivatives","Butyrophenones","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Coumarans","Cyclic alcohols and derivatives","Dicarboxylic acids and derivatives","Ethers","Gamma-keto acids and derivatives","Hydrocarbon derivatives","Hydroquinones","Hydroxy acids and derivatives","Keto acids and derivatives","Ketones","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Phenylketones","Prenol lipids","Prenylated hydroquinones","Quinone and hydroquinone lipids","Secondary alcohols","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as alkyl-phenylketones. 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hydroquinones (CHEBI:24646)","butanone (CHEBI:22951)","1-benzofurans (CHEBI:38830)","benzofurans (CHEBI:35259)","oxo carboxylic acid (CHEBI:25754)","carbonyl compound (CHEBI:36586)","aromatic ketone (CHEBI:76224)","3-hydroxy carboxylic acid (CHEBI:61355)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","dicarboxylic acid (CHEBI:35692)","enone (CHEBI:51689)","enol (CHEBI:33823)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aldehyde (CHEBI:17478)","acetophenones (CHEBI:22187)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","organic heterocyclic compound (CHEBI:24532)","benzenediols (CHEBI:33570)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ketone (CHEBI:17087)","hydroxy carboxylic acid (CHEBI:24669)","ether (CHEBI:25698)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Quinones and hydroquinones (PR02)","Benzofuranoids (PK1310)","Dicarboxylic acids (FA0117)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Meromonoterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}