{"id":15688,"npaid":"NPA015688","original_name":"20-Nor-3alpha-acetoxy-12-hydroxy-abieta-5,7,9,11,13-pentaene","mol_formula":"C21H26O3","mol_weight":"326.4360","exact_mass":"326.1882","inchikey":"VAOOUXRVYRUSNC-HXUWFJFHSA-N","smiles":"CC(C)C1=C(C=C2C3=C(C=CC2=C1)C([C@@H](CC3)OC(=O)C)(C)C)O","cluster_id":2490,"node_id":1954,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H26O3/c1-12(2)16-10-14-6-8-18-15(17(14)11-19(16)23)7-9-20(21(18,4)5)24-13(3)22/h6,8,10-12,20,23H,7,9H2,1-5H3/t20-/m1/s1","m_plus_h":"327.1955","m_plus_na":"349.1774","origin_reference":{"doi":"10.1007/s11418-008-0238-z","pmid":18404301,"authors":"Gutiérrez, Rosa Martha Pérez; Flores, Amalia Martínez; Solís, Rosario Vargas; Jimenez, Javier Carmona","title":"Two new antibacterial norabietane diterpenoids from cyanobacteria, Microcoleous lacustris","journal":"Journal of Natural Medicines","year":2008,"volume":"62","issue":"3","pages":"328-331"},"origin_organism":{"id":2666,"type":"Bacterium","genus":"Microcoleus","species":"lacustris","taxon":{"id":487,"name":"Microcoleus","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":44471,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":473,"name":"Oscillatoriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1150},{"id":486,"name":"Microcoleaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892252}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1007/s11418-008-0238-z","structure_smiles":"CC(C)C1=C(C=C2C3=C(C=CC2=C1)C([C@@H](CC3)OC(=O)C)(C)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007693"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"CC(C)c1cc2ccc3c(CC[C@@H](OC(C)=O)C3(C)C)c2cc1O","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=VAOOUXRVYRUSNC-HXUWFJFHSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Diterpenoids","Hydrocarbon derivatives","Hydrophenanthrenes","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Naphthalenes","Naphthols and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenanthrenes and derivatives","Phenanthrols","Phenols","Prenol lipids","Tetralins"],"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 diterpenoids. These are terpene compounds formed by four isoprene units.","substituents":["Abietane diterpenoid","Diterpenoid","Phenanthrol","Hydrophenanthrene","Phenanthrene","2-naphthol","Naphthalene","Tetralin","1-hydroxy-2-unsubstituted benzenoid","Benzenoid","Carboxylic acid ester","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Hydrocarbon derivative","Organooxygen compound","Organic oxide","Organic oxygen compound","Carbonyl group","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003007","name":"Phenanthrols","chemont_id":"CHEMONTID:0003007","description":"Compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached."},{"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/C0002441","name":"Naphthols and derivatives","chemont_id":"CHEMONTID:0002441","description":"Naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position."},{"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/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/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/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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenanthrol (CHEBI:25962)","phenanthrenes (CHEBI:25961)","naphthols (CHEBI:25392)","tetralins (CHEBI:36786)","phenols (CHEBI:33853)","carboxylic ester (CHEBI:33308)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","diterpenoid (CHEBI:23849)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","naphthalenes (CHEBI:25477)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C20 isoprenoids (diterpenes) (PR0104)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Secoabietane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}