{"id":23621,"npaid":"NPA023621","original_name":"Lepistatin C","mol_formula":"C15H19ClO4","mol_weight":"298.7660","exact_mass":"298.0972","inchikey":"PJLRGLUSULFRRS-UHFFFAOYSA-N","smiles":"CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)C(CO)CO)O)Cl","cluster_id":7221,"node_id":4954,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H19ClO4/c1-7-10-9(4-15(2,3)14(10)20)11(8(5-17)6-18)13(19)12(7)16/h8,17-19H,4-6H2,1-3H3","m_plus_h":"299.1045","m_plus_na":"321.0864","origin_reference":{"doi":"10.1016/j.phytochem.2017.08.003","pmid":28803994,"authors":"Kang, Hahk-Soo; Ji, So-Ae; Park, So-Hyun; Kim, Jong-Pyung","title":"Lepistatins A–C, chlorinated sesquiterpenes from the cultured basidiomycete Lepista sordida","journal":"Phytochemistry","year":2017,"volume":"143","issue":null,"pages":"111-114"},"origin_organism":{"id":984,"type":"Fungus","genus":"Lepista","species":"sordida","taxon":{"id":1433,"name":"Lepista","rank":"genus","taxon_db":"mycobank","external_id":"17943","ncbi_id":64652,"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":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1426,"name":"Tricholomataceae","rank":"family","taxon_db":"mycobank","external_id":"80877","ncbi_id":5351}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2017.08.003","structure_smiles":"CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)C(CO)CO)O)Cl","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0016877"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000027","name":"Indanes","chemont_id":"CHEMONTID:0000027","description":"Compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring."},"smiles":"CC1=C2C(CC(C)(C)C2=O)=C(C(CO)CO)C(O)=C1Cl","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=PJLRGLUSULFRRS-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001151","name":"Indanones","chemont_id":"CHEMONTID:0001151","description":"Compounds containing an indane ring bearing a ketone group."},"ancestors":["Alcohols and polyols","Aryl alkyl ketones","Aryl chlorides","Aryl halides","Aryl ketones","Benzenoids","Carbonyl compounds","Chemical entities","Hydrocarbon derivatives","Indanes","Indanones","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organooxygen compounds","Primary alcohols"],"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 indanones. These are compounds containing an indane ring bearing a ketone group.","substituents":["Indanone","Aryl alkyl ketone","Aryl ketone","Aryl halide","Aryl chloride","Ketone","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Organochloride","Organohalogen compound","Alcohol","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001151","name":"Indanones","chemont_id":"CHEMONTID:0001151","description":"Compounds containing an indane ring bearing a ketone group."},"intermediate_nodes":[],"alternative_parents":[{"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/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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":["aromatic ketone (CHEBI:76224)","organochlorine compound (CHEBI:36683)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","indanones (CHEBI:24789)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","benzenoid aromatic compound (CHEBI:33836)","indanes (CHEBI:46940)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Illudalane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}