{"id":192,"npaid":"NPA000192","original_name":"Kigamicin A","mol_formula":"C34H35NO13","mol_weight":"665.6480","exact_mass":"665.2108","inchikey":"SERZVTAEVZZGKX-ZQZXSKFPSA-N","smiles":"C[C@H]1O[C@@H](O[C@H]2C[C@H](O)C3=C(OC4=C5OCO[C@@H]6CC7=CC8=C(C(=O)N9CCOC9(C)C8)C(O)=C7C(=C56)C(O)=C4C3=O)[C@H]2O)CC[C@@H]1O","cluster_id":158,"node_id":149,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H35NO13/c1-12-15(36)3-4-19(46-12)47-18-9-16(37)22-28(40)25-29(41)24-20-13(7-14-10-34(2)35(5-6-45-34)33(42)21(14)27(20)39)8-17-23(24)31(44-11-43-17)32(25)48-30(22)26(18)38/h7,12,15-19,26,36-39,41H,3-6,8-11H2,1-2H3/t12-,15+,16+,17-,18+,19+,26+,34?/m1/s1","m_plus_h":"666.2181","m_plus_na":"688.2000","origin_reference":{"doi":"10.7164/antibiotics.56.1004","pmid":15015727,"authors":"Kunimoto, Setsuko; Lu, Jie; Esumi, Hiroyasu; Yamazaki, Yohko; Kinoshita, Naoko; Honma, Yoshiko; Hamada, Masa; Ohsono, Michiyo; Ishizuka, Masaaki; Takeuchi, Tomio","title":"Kigamicins, novel antitumor antibiotics. I. Taxonomy, isolation, physico-chemical properties and biological activities","journal":"Journal of Antibiotics","year":2003,"volume":"56","issue":"12","pages":"1004-1011"},"origin_organism":{"id":173,"type":"Bacterium","genus":"Amycolatopsis","species":"sp. ML630-mF1","taxon":{"id":232,"name":"Amycolatopsis","rank":"genus","taxon_db":"lpsn","external_id":"515111","ncbi_id":1813,"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":224,"name":"Pseudonocardiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85010},{"id":225,"name":"Pseudonocardiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2070}]}},"syntheses":[],"reassignments":[{"reference_doi":"10.1021/acs.orglett.9b00098","structure_smiles":"C[C@H]1O[C@@H](O[C@H]2C[C@H](O)C3=C(OC4=C5OCO[C@@H]6CC7=CC8=C(C(=O)N9CCOC9(C)C8)C(O)=C7C(=C56)C(O)=C4C3=O)[C@H]2O)CC[C@@H]1O"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.7164/antibiotics.56.1004","structure_smiles":"CC1C(CCC(O1)OC2CC(C3=C(C2O)OC4=C(C3=O)C(=C5C6=C4OCOC6CC7=CC8=C(C(=C75)O)C(=O)N9CCOC9(C8)C)O)O)O","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/acs.orglett.9b00098","structure_smiles":"C[C@H]1O[C@@H](O[C@H]2C[C@H](O)C3=C(OC4=C5OCO[C@@H]6CC7=CC8=C(C(=O)N9CCOC9(C)C8)C(O)=C7C(=C56)C(O)=C4C3=O)[C@H]2O)CC[C@@H]1O","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005189"}],"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":"CC1OC(CCC1O)OC1CC(O)C2=C(OC3=C(C(O)=C4C5=C3OCOC5CC3=CC5=C(C(O)=C43)C(=O)N3CCOC3(C)C5)C2=O)C1O","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=SERZVTAEVZZGKX-UHFFFAOYSA-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-4-unsubstituted benzenoids","Acetals","Alcohols and polyols","Azacyclic compounds","Azolidines","Benzenoids","Benzopyrans","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Chromones","Dibenzopyrans","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Isoquinolines and derivatives","Isoquinolones and derivatives","Lactams","Naphthalenes","Naphthols and derivatives","Naphthopyranones","Naphthopyrans","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Oxazolidines","Phenanthrenes and derivatives","Phenols","Polyols","Pyranones and derivatives","Pyrans","Secondary alcohols","Tertiary carboxylic acid amides","Tetrahydroisoquinolines","Vinylogous acids","Xanthenes","Xanthones"],"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 xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.","substituents":["Naphthopyranone","Xanthone","Naphthopyran","Phenanthrene","Chromone","Isoquinolone","1-naphthol","Naphthalene","Tetrahydroisoquinoline","1-hydroxy-4-unsubstituted benzenoid","Pyranone","Oxane","Benzenoid","Pyran","Heteroaromatic compound","Oxazolidine","Vinylogous acid","Tertiary carboxylic acid amide","Secondary alcohol","Carboxamide group","Lactam","Azacycle","Oxacycle","Polyol","Acetal","Carboxylic acid derivative","Alcohol","Organopnictogen compound","Organic oxide","Organic oxygen compound","Organic nitrogen compound","Hydrocarbon derivative","Organonitrogen compound","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000204","name":"Xanthones","chemont_id":"CHEMONTID:0000204","description":"Polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002817","name":"Dibenzopyrans","chemont_id":"CHEMONTID:0002817","description":"Organic heterocyclic compounds with a structure containing a dibenzopyran moiety, made up of two benzene rings fused to a central pyran ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000200","name":"Xanthenes","chemont_id":"CHEMONTID:0000200","description":"Polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring."}],"alternative_parents":[{"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/C0000025","name":"Phenanthrenes and derivatives","chemont_id":"CHEMONTID:0000025","description":"Polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000144","name":"Chromones","chemont_id":"CHEMONTID:0000144","description":"Compounds containing a benzopyran-4-one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002054","name":"Isoquinolones and derivatives","chemont_id":"CHEMONTID:0002054","description":"Aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety."},{"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/C0002955","name":"Tetrahydroisoquinolines","chemont_id":"CHEMONTID:0002955","description":"Tetrahydrogenated isoquinoline derivatives."},{"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/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/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five 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/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000108","name":"Oxazolidines","chemont_id":"CHEMONTID:0000108","description":"Compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds."},{"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/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' 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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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/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":["benzochromenone (CHEBI:64986)","phenanthrenes (CHEBI:25961)","chromones (CHEBI:23238)","isoquinolines (CHEBI:24922)","naphthols (CHEBI:25392)","pyranone (CHEBI:37963)","phenols (CHEBI:33853)","oxanes (CHEBI:46942)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxamide (CHEBI:37622)","organic aromatic compound (CHEBI:33659)","oxazolidines (CHEBI:38329)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","acetal (CHEBI:59769)","oxacycle (CHEBI:38104)","polyol (CHEBI:26191)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","xanthones (CHEBI:51149)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organic heterotricyclic compound (CHEBI:26979)","organooxygen compound (CHEBI:36963)","benzenoid aromatic compound (CHEBI:33836)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","naphthalenes (CHEBI:25477)","pyrans (CHEBI:26407)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","nitrogen molecular entity (CHEBI:51143)","dibenzopyran (CHEBI:39203)","xanthenes (CHEBI:38835)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dibenzofurans, griseofulvins, dibenzopyrans and xanthones (PK1306)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":true,"class_results":["Angucyclines"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}