{"id":7789,"npaid":"NPA007789","original_name":"GTRI-BB","mol_formula":"C33H26O13","mol_weight":"630.5580","exact_mass":"630.1373","inchikey":"HODQAOCEAGGJKA-VCIWARJVSA-N","smiles":"C[C@H]1C2=C(C3[C@@H](O1)CC(=O)O3)C(=O)C4=C(C2=O)C=C(C=C4O)C5=CC6=C(C(=C5)O)C(=O)C7=C(C6=O)[C@@H](O[C@H]([C@H]7O)CC(=O)OC)C","cluster_id":338,"node_id":306,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C33H26O13/c1-10-22-26(30(40)18(44-10)8-20(36)43-3)31(41)24-14(28(22)38)4-12(6-16(24)34)13-5-15-25(17(35)7-13)32(42)27-23(29(15)39)11(2)45-19-9-21(37)46-33(19)27/h4-7,10-11,18-19,30,33-35,40H,8-9H2,1-3H3/t10-,11-,18-,19-,30+,33?/m0/s1","m_plus_h":"631.1446","m_plus_na":"653.1265","origin_reference":{"doi":"10.7164/antibiotics.55.511","pmid":12139021,"authors":"YEO, WOON-HYUNG; YUN, BONG-SIK; KIM, YOUNG-SOOK; YU, SEUNG HUN; KIM, HWAN-MOOK; YOO, ICK-DONG; KIM, YOUNG HO","title":"GTRI-BB,a New Cytotoxic Isochromanquinone Produced by Micromonospora sp. SA-246","journal":"Journal of Antibiotics","year":2002,"volume":"55","issue":"5","pages":"511-515"},"origin_organism":{"id":3506,"type":"Bacterium","genus":"Micromonospora","species":"sp. SA-246","taxon":{"id":253,"name":"Micromonospora","rank":"genus","taxon_db":"lpsn","external_id":"516092","ncbi_id":1873,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":246,"name":"Micromonosporales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85008},{"id":247,"name":"Micromonosporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":28056}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.55.511","structure_smiles":"C[C@H]1C2=C(C3[C@@H](O1)CC(=O)O3)C(=O)C4=C(C2=O)C=C(C=C4O)C5=CC6=C(C(=C5)O)C(=O)C7=C(C6=O)[C@@H](O[C@H]([C@H]7O)CC(=O)OC)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004243"}],"classyfire":{"class":{"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."},"smiles":"COC(=O)C[C@@H]1O[C@@H](C)C2=C([C@@H]1O)C(=O)c1c(O)cc(cc1C2=O)-c1cc(O)c2C(=O)C3=C([C@H](C)O[C@H]4CC(=O)OC34)C(=O)c2c1","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=HODQAOCEAGGJKA-VCIWARJVSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Aryl ketones","Benzenoids","Benzoisochromanequinones","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Dialkyl ethers","Dicarboxylic acids and derivatives","Ethers","Furans","Furopyrans","Gamma butyrolactones","Hydrocarbon derivatives","Isochromanequinones","Ketones","Lactones","Lignan lactones","Lignans, neolignans and related compounds","Methyl esters","Naphthalenes","Naphthopyranones","Naphthopyrans","Naphthoquinones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Phenylpropanoids and polyketides","Pyranones and derivatives","Pyrans","Quinones","Secondary alcohols","Tetrahydrofurans","Vinylogous acids"],"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 lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others.","substituents":["Lignan lactone","Benzoisochromanequinone","Naphthopyranone","Naphthopyran","Naphthoquinone","Naphthalene","Furopyran","Quinone","Aryl ketone","Pyranone","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Benzenoid","Pyran","Dicarboxylic acid or derivatives","Gamma butyrolactone","Methyl ester","Tetrahydrofuran","Vinylogous acid","Furan","Secondary alcohol","Carboxylic acid ester","Lactone","Ketone","Carboxylic acid derivative","Organoheterocyclic compound","Dialkyl ether","Oxacycle","Ether","Organooxygen compound","Carbonyl group","Alcohol","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002355","name":"Benzoisochromanequinones","chemont_id":"CHEMONTID:0002355","description":"Benzo derivatives of isochromanequinones. Isochromanequinones are structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001641","name":"Naphthopyranones","chemont_id":"CHEMONTID:0001641","description":"Compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000153","name":"Naphthoquinones","chemont_id":"CHEMONTID:0000153","description":"Compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001818","name":"Furopyrans","chemont_id":"CHEMONTID:0001818","description":"Organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002495","name":"Quinones","chemont_id":"CHEMONTID:0002495","description":"Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included)."},{"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/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/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"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/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000076","name":"Furans","chemont_id":"CHEMONTID:0000076","description":"Compounds containing a furan ring, which is a five-member aromatic ring with one oxygen atom, four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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/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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzoisochromanequinone (CHEBI:48129)","benzochromenone (CHEBI:64986)","naphthoquinone (CHEBI:25481)","furopyran (CHEBI:74927)","aromatic ketone (CHEBI:76224)","quinone (CHEBI:36141)","phenols (CHEBI:33853)","pyranone (CHEBI:37963)","dicarboxylic acid (CHEBI:35692)","gamma-lactone (CHEBI:37581)","oxolanes (CHEBI:26912)","furans (CHEBI:24129)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxylic ester (CHEBI:33308)","secondary alcohol (CHEBI:35681)","ether (CHEBI:25698)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","lactone (CHEBI:25000)","lignan (CHEBI:25036)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","organic heterotricyclic compound (CHEBI:26979)","benzenoid aromatic compound (CHEBI:33836)","naphthalenes (CHEBI:25477)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","pyrans (CHEBI:26407)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","phenylpropanoid (CHEBI:26004)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzoisochromanquinones (PK1303)","Naphthalenes and naphthoquinones (PK1302)","Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["Bisnaphthalenes"],"pathway_results":["Polyketides"],"superclass_results":["Naphthalenes"]}}