{"id":3303,"npaid":"NPA003303","original_name":"8β-hydroxy-18-norcleistanth-4(5),13(17),15-trien-3-one","mol_formula":"C19H26O2","mol_weight":"286.4150","exact_mass":"286.1933","inchikey":"DPNLQJIMSLBJNN-DQEVTTJGSA-N","smiles":"CC1=C2CC[C@@]3([C@@H]([C@]2(CCC1=O)C)CCC(=C)[C@H]3C=C)O","cluster_id":1853,"node_id":1494,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H26O2/c1-5-14-12(2)6-7-17-18(4)10-9-16(20)13(3)15(18)8-11-19(14,17)21/h5,14,17,21H,1-2,6-11H2,3-4H3/t14-,17-,18+,19-/m1/s1","m_plus_h":"287.2006","m_plus_na":"309.1825","origin_reference":{"doi":"10.1248/cpb.57.975","pmid":19721259,"authors":"Zhou, Zhong-Yu; Liu, Rong; Jiang, Meng-Yuan; Zhang, Ling; Niu, Yun; Zhu, Ying-Cheng; Dong, Ze-Jun; Liu, Ji-Kai","title":"Two new cleistanthane diterpenes and a new isocoumarine from cultures of the basidiomycete Albatrellus confluens","journal":"Chemical and Pharmaceutical Bulletin","year":2009,"volume":"57","issue":"9","pages":"975-978"},"origin_organism":{"id":1160,"type":"Fungus","genus":"Albatrellus","species":"confluens","taxon":{"id":1490,"name":"Albatrellus","rank":"genus","taxon_db":"mycobank","external_id":"17035","ncbi_id":68750,"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":1488,"name":"Russulales","rank":"order","taxon_db":"mycobank","external_id":"90569","ncbi_id":452342},{"id":1489,"name":"Albatrellaceae","rank":"family","taxon_db":"mycobank","external_id":"80437","ncbi_id":68749}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1248/cpb.57.975","structure_smiles":"CC1=C2CC[C@@]3([C@@H]([C@]2(CCC1=O)C)CCC(=C)[C@H]3C=C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008707"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000258","name":"Steroids and steroid derivatives","chemont_id":"CHEMONTID:0000258","description":"Compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred."},"smiles":"CC1=C2CC[C@@]3(O)[C@H](C=C)C(=C)CC[C@@H]3[C@@]2(C)CCC1=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=DPNLQJIMSLBJNN-DQEVTTJGSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001194","name":"Oxosteroids","chemont_id":"CHEMONTID:0001194","description":"Steroid derivatives carrying a C=O group attached to steroid skeleton."},"ancestors":["3-oxosteroids","Alcohols and polyols","Benzenoids","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","Hydrocarbon derivatives","Hydrophenanthrenes","Hydroxysteroids","Ketones","Lipids and lipid-like molecules","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Oxosteroids","Phenanthrenes and derivatives","Steroids and steroid derivatives","Tertiary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.","substituents":["3-oxosteroid","8-hydroxysteroid","Oxosteroid","Hydroxysteroid","Hydrophenanthrene","Phenanthrene","Cyclohexenone","Cyclic alcohol","Tertiary alcohol","Cyclic ketone","Ketone","Organic oxygen compound","Hydrocarbon derivative","Organic oxide","Carbonyl group","Organooxygen compound","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001194","name":"Oxosteroids","chemont_id":"CHEMONTID:0001194","description":"Steroid derivatives carrying a C=O group attached to steroid skeleton."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001295","name":"Hydroxysteroids","chemont_id":"CHEMONTID:0001295","description":"Compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003026","name":"3-oxosteroids","chemont_id":"CHEMONTID:0003026","description":"Steroid derivatives carrying a C=O group at the 3-position of the steroid skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000223","name":"Hydrophenanthrenes","chemont_id":"CHEMONTID:0000223","description":"A phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"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/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"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":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hydroxy steroid (CHEBI:35350)","3-oxo steroid (CHEBI:47788)","phenanthrenes (CHEBI:25961)","cyclohexenones (CHEBI:48953)","tertiary alcohol (CHEBI:26878)","organic hydroxy compound (CHEBI:33822)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","oxo steroid (CHEBI:35789)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","steroid (CHEBI:35341)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Sterol Lipids (ST)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}