{"id":7792,"npaid":"NPA007792","original_name":"SQ-02-S-V1","mol_formula":"C30H41NO7","mol_weight":"527.6580","exact_mass":"527.2883","inchikey":"BVEXIWYXUHMACH-ZSPGBESWSA-N","smiles":"C[C@H]1CC[C@@H]2[C@]3([C@@]1(CC4=C(C=C5C(=C4O3)CN(C5=O)C(C(C)C)C(=O)O)O)C)CC[C@@H](C2(C)C)OC(=O)C","cluster_id":18,"node_id":18,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H41NO7/c1-15(2)24(27(35)36)31-14-20-18(26(31)34)12-21(33)19-13-29(7)16(3)8-9-22-28(5,6)23(37-17(4)32)10-11-30(22,29)38-25(19)20/h12,15-16,22-24,33H,8-11,13-14H2,1-7H3,(H,35,36)/t16-,22-,23-,24?,29+,30-/m0/s1","m_plus_h":"528.2956","m_plus_na":"550.2775","origin_reference":{"doi":"10.7164/antibiotics.55.239","pmid":12014438,"authors":"Minagawa, Kazuyuki; Kouzuki, Shuichi; Tani, Hiroyoshi; Ishii, Kikuo; Tanimoto, Tatsuo; Terui, Yoshihiro; Kamigauchi, Toshiyuki","title":"Novel stachyflin derivatives from Stachybotrys sp. RF-7260. Fermentation, isolation, structure elucidation and biological activities","journal":"Journal of Antibiotics","year":2002,"volume":"55","issue":"3","pages":"239-248"},"origin_organism":{"id":2050,"type":"Fungus","genus":"Stachybotrys","species":"sp. RF-7260","taxon":{"id":980,"name":"Stachybotrys","rank":"genus","taxon_db":"mycobank","external_id":"10052","ncbi_id":74721,"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":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":978,"name":"Stachybotryaceae","rank":"family","taxon_db":"mycobank","external_id":"90922","ncbi_id":1667166}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.55.239","structure_smiles":"C[C@H]1CC[C@@H]2[C@]3([C@@]1(CC4=C(C=C5C(=C4O3)CN(C5=O)C(C(C)C)C(=O)O)O)C)CC[C@@H](C2(C)C)OC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004161"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"smiles":"CC(C)C(N1CC2=C3O[C@@]45CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@H](C)[C@@]5(C)CC3=C(O)C=C2C1=O)C(O)=O","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=BVEXIWYXUHMACH-ZSPGBESWSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","Alkyl aryl ethers","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzenoids","Benzopyrans","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dibenzopyrans","Dicarboxylic acids and derivatives","Ethers","Hydrocarbon derivatives","Isoindoles and derivatives","Isoindolines","Isoindolones","Lactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Phenols","Tertiary carboxylic acid amides","Valine and derivatives","Xanthenes"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as xanthenes. 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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."},{"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/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["valine derivative (CHEBI:27267)","isoindoles (CHEBI:24897)","phenols (CHEBI:33853)","aromatic ether (CHEBI:35618)","dicarboxylic acid (CHEBI:35692)","carboxamide (CHEBI:37622)","carboxylic ester (CHEBI:33308)","lactam (CHEBI:24995)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","organic molecule (CHEBI:72695)","organonitrogen compound (CHEBI:35352)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","xanthenes (CHEBI:38835)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","ether (CHEBI:25698)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","dibenzopyran (CHEBI:39203)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Isoindole alkaloids"],"pathway_results":["Alkaloids","Terpenoids"],"superclass_results":["Pseudoalkaloids (transamidation)"]}}