{"id":12514,"npaid":"NPA012514","original_name":"Maculalactone L","mol_formula":"C25H22O3","mol_weight":"370.4480","exact_mass":"370.1569","inchikey":"WGASWKHIQMYEHL-JWGURIENSA-N","smiles":"C1=CC=C(C=C1)CC2/C(=C/C3=CC=CC=C3)/C(C(=O)O2)(CC4=CC=CC=C4)O","cluster_id":4693,"node_id":3415,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H22O3/c26-24-25(27,18-21-14-8-3-9-15-21)22(16-19-10-4-1-5-11-19)23(28-24)17-20-12-6-2-7-13-20/h1-16,23,27H,17-18H2/b22-16-","m_plus_h":"371.1642","m_plus_na":"393.1461","origin_reference":{"doi":"10.1016/s0031-9422(99)00226-5","pmid":null,"authors":"Lee, Sung-Chi; Williams, Gray A.; Brown, Geoffrey D.","title":"Maculalactone L and three halogenated carbazole alkaloids from Kyrtuthrix maculans","journal":"Phytochemistry","year":1999,"volume":"52","issue":"3","pages":"537-540"},"origin_organism":{"id":915,"type":"Bacterium","genus":"Kyrtuthrix","species":"maculans","taxon":{"id":445,"name":"Kyrtuthrix","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1906669,"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":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":444,"name":"Scytonemataceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1182}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0031-9422(99)00226-5","structure_smiles":"C1=CC=C(C=C1)CC2/C(=C/C3=CC=CC=C3)/C(C(=O)O2)(CC4=CC=CC=C4)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0272987"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003686","name":"Furanoid lignans","chemont_id":"CHEMONTID:0003686","description":"Lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units."},"smiles":"OC1(CC2=CC=CC=C2)C(=O)OC(CC2=CC=CC=C2)\\C1=C\\C1=CC=CC=C1","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=WGASWKHIQMYEHL-JWGURIENSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001604","name":"Tetrahydrofuran lignans","chemont_id":"CHEMONTID:0001604","description":"Lignans with a structure that contains a tetrahydrofuran ring that arises from the joining of the two phenylpropanoid units."},"ancestors":["9,9'-epoxylignans","Alcohols and polyols","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dibenzylbutyrolactone lignans","Furanoid lignans","Gamma butyrolactones","Hydrocarbon derivatives","Lactones","Lignan lactones","Lignans, neolignans and related compounds","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxolanes","Tertiary alcohols","Tetrahydrofuran lignans"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001392","name":"Lignans, neolignans and related compounds","chemont_id":"CHEMONTID:0001392","description":"Plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed."},"description":"This compound belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety.","substituents":["Dibenzylbutyrolactone","Lignan lactone","Monocyclic benzene moiety","Gamma butyrolactone","Benzenoid","Tertiary alcohol","Oxolane","Carboxylic acid ester","Lactone","Carboxylic acid derivative","Oxacycle","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Hydrocarbon derivative","Organic oxide","Alcohol","Organic oxygen compound","Organooxygen compound","Carbonyl group","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001613","name":"Dibenzylbutyrolactone lignans","chemont_id":"CHEMONTID:0001613","description":"Lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003424","name":"9,9'-epoxylignans","chemont_id":"CHEMONTID:0003424","description":"Lignans with a structure based on the 9,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries two benzyl groups at the 3- and 4-positions. Additionally they are oxygenated at the 2-position to form dibenzylbutyrolactones (oxo group) or a dibenzylbutyrolactols (hydroxyl group)."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001510","name":"Lignan lactones","chemont_id":"CHEMONTID:0001510","description":"Lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others."},{"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/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"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/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/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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["lactone (CHEBI:25000)","lignan (CHEBI:25036)","gamma-lactone (CHEBI:37581)","benzenes (CHEBI:22712)","tertiary alcohol (CHEBI:26878)","oxolanes (CHEBI:26912)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","chemical entity (CHEBI:24431)","phenylpropanoid (CHEBI:26004)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","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":[],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Flavonoids"]}}