{"id":10037,"npaid":"NPA010037","original_name":"Duclauxin","mol_formula":"C29H22O11","mol_weight":"546.4840","exact_mass":"546.1162","inchikey":"WBQDAYWQELBEPU-RGNIOYKTSA-N","smiles":"CO[C@@]12C3=C4C(=COC(=O)C4=C(O)C=C3C)C(=O)C1[C@]13COC(=O)C4=C(O)C=C(C)C(=C41)C(=O)[C@H]2[C@@H]3OC(C)=O","cluster_id":4082,"node_id":68,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C29H22O11/c1-9-5-14(32)18-20-15(9)23(34)21-25(40-11(3)30)28(20,8-39-27(18)36)24-22(33)12-7-38-26(35)17-13(31)6-10(2)19(16(12)17)29(21,24)37-4/h5-7,21,24-25,31-32H,8H2,1-4H3/t21-,24?,25-,28-,29+/m0/s1","m_plus_h":"547.1235","m_plus_na":"569.1054","origin_reference":{"doi":"10.7164/antibiotics.27.123","pmid":4856962,"authors":"Fuska; Kuhr; Nemec; Fuskova","title":"Antitumor antibiotics produced by Penicillium stipitatum Thom","journal":"Journal of Antibiotics","year":1974,"volume":"27","issue":"2","pages":"123-127"},"origin_organism":{"id":4003,"type":"Fungus","genus":"Penicillium","species":"stipitatum Thom","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[{"reference_doi":"10.1021/acs.orglett.5b00081","structure_smiles":"CO[C@@]12C3=C4C(=COC(=O)C4=C(O)C=C3C)C(=O)C1[C@]13COC(=O)C4=C(O)C=C(C)C(=C41)C(=O)[C@H]2[C@@H]3OC(C)=O"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.7164/antibiotics.27.123","structure_smiles":"CC1=CC(=C2C3=C1C(=O)C4C(C3(COC2=O)C5C4(C6=C7C(=COC(=O)C7=C(C=C6C)O)C5=O)OC)OC(=O)C)O","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/acs.orglett.5b00081","structure_smiles":"CO[C@@]12C3=C4C(=COC(=O)C4=C(O)C=C3C)C(=O)C1[C@]13COC(=O)C4=C(O)C=C(C)C(=C41)C(=O)[C@H]2[C@@H]3OC(C)=O","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001578"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006581620%Duclauxin%3"},{"external_db_name":"npmrd","external_db_code":"NP0021495"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001890","name":"Isocoumarins and derivatives","chemont_id":"CHEMONTID:0001890","description":"Polycyclic compounds containing an isochromane which bears a ketone at the carbon C1."},"smiles":"COC12C3C(OC(C)=O)C4(COC(=O)C5=C(O)C=C(C)C(C3=O)=C45)C1C(=O)C1=COC(=O)C3=C(O)C=C(C)C2=C13","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=WBQDAYWQELBEPU-UHFFFAOYSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","2-benzopyrans","Aryl alkyl ketones","Aryl ketones","Benzenoids","Benzopyrans","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dicarboxylic acids and derivatives","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Isocoumarins and derivatives","Ketones","Lactones","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","Tetralins","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tetralins (CHEBI:36786)","2-benzopyran (CHEBI:38444)","aromatic ketone (CHEBI:76224)","pyranone (CHEBI:37963)","phenols (CHEBI:33853)","dicarboxylic acid (CHEBI:35692)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic aromatic compound (CHEBI:33659)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","isocoumarins (CHEBI:38758)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","pyrans (CHEBI:26407)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}