{"id":11639,"npaid":"NPA011639","original_name":"Arthrinin C","mol_formula":"C18H20O4","mol_weight":"300.3540","exact_mass":"300.1362","inchikey":"VZCXUHPOIGXDPZ-MYCDKFDCSA-N","smiles":"CC1=CC(=C2C(=C1)[C@@H]([C@@H]3[C@H]4[C@]25C[C@H]5CC[C@]4(C(=O)O3)C)O)O","cluster_id":1720,"node_id":1400,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H20O4/c1-8-5-10-12(11(19)6-8)18-7-9(18)3-4-17(2)15(18)14(13(10)20)22-16(17)21/h5-6,9,13-15,19-20H,3-4,7H2,1-2H3/t9-,13+,14-,15-,17-,18+/m1/s1","m_plus_h":"301.1435","m_plus_na":"323.1254","origin_reference":{"doi":"10.1016/j.bmc.2011.06.013","pmid":21741249,"authors":"Ebada, Sherif S; Schulz, Barbara; Wray, Victor; Totzke, Frank; Kubbutat, Michael H G; Müller, Werner E G; Hamacher, Alexandra; Kassack, Matthias U; Lin, Wenhan; Proksch, Peter","title":"Arthrinins A-D: novel diterpenoids and further constituents from the sponge derived fungus Arthrinium sp","journal":"Bioorganic and Medicinal Chemistry","year":2011,"volume":"19","issue":"15","pages":"4644-4651"},"origin_organism":{"id":1900,"type":"Fungus","genus":"Arthrinium","species":"sp.","taxon":{"id":1001,"name":"Arthrinium","rank":"genus","taxon_db":"mycobank","external_id":"7214","ncbi_id":112177,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":993,"name":"Xylariales","rank":"order","taxon_db":"mycobank","external_id":"90505","ncbi_id":37989},{"id":999,"name":"Apiosporaceae","rank":"family","taxon_db":"mycobank","external_id":"81935","ncbi_id":106263}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.bmc.2011.06.013","structure_smiles":"CC1=CC(=C2C(=C1)[C@@H]([C@@H]3[C@H]4[C@]25C[C@H]5CC[C@]4(C(=O)O3)C)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010175"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000025","name":"Phenanthrenes and derivatives","chemont_id":"CHEMONTID:0000025","description":"Polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene."},"smiles":"CC1=CC(O)=C2C(=C1)[C@H](O)[C@H]1OC(=O)[C@]3(C)CC[C@@H]4C[C@@]24[C@H]13","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=VZCXUHPOIGXDPZ-MYCDKFDCSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Gamma butyrolactones","Hydrocarbon derivatives","Lactones","Monocarboxylic acids and derivatives","Naphthofurans","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxolanes","Phenanthrenes and derivatives","Phenols","Secondary alcohols","Tetralins"],"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 phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.","substituents":["Phenanthrene","Naphthofuran","Tetralin","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Gamma butyrolactone","Oxolane","Secondary alcohol","Lactone","Carboxylic acid ester","Oxacycle","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Organoheterocyclic compound","Hydrocarbon derivative","Organic oxide","Organooxygen compound","Organic oxygen compound","Alcohol","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000025","name":"Phenanthrenes and derivatives","chemont_id":"CHEMONTID:0000025","description":"Polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001634","name":"Naphthofurans","chemont_id":"CHEMONTID:0001634","description":"Compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000048","name":"Tetralins","chemont_id":"CHEMONTID:0000048","description":"Polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane."},{"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/C0001245","name":"Gamma butyrolactones","chemont_id":"CHEMONTID:0001245","description":"Compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001967","name":"Oxolanes","chemont_id":"CHEMONTID:0001967","description":"Organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/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/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."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["naphthofuran (CHEBI:39270)","tetralins (CHEBI:36786)","phenols (CHEBI:33853)","gamma-lactone (CHEBI:37581)","oxolanes (CHEBI:26912)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","phenanthrenes (CHEBI:25961)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","lactone (CHEBI:25000)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Podocarpane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}