{"id":9442,"npaid":"NPA009442","original_name":"Kibdelone A","mol_formula":"C29H24ClNO10","mol_weight":"581.9610","exact_mass":"581.1089","inchikey":"VXXQRIDYOXHDCN-MZFXBISCSA-N","smiles":"CCCC1=C(C2=C(C(=O)C3=C(C2=O)C=CC4=C3C(=C5C(=C4OC)OC6=C(C5=O)[C@H]([C@H](C[C@@H]6O)O)O)O)C(=O)N1C)Cl","cluster_id":971,"node_id":838,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C29H24ClNO10/c1-4-5-11-20(30)16-17(29(39)31(11)2)23(36)14-9(21(16)34)6-7-10-15(14)24(37)19-25(38)18-22(35)12(32)8-13(33)27(18)41-28(19)26(10)40-3/h6-7,12-13,22,32-33,35,37H,4-5,8H2,1-3H3/t12-,13-,22-/m0/s1","m_plus_h":"582.1162","m_plus_na":"604.0981","origin_reference":{"doi":"10.1002/chem.200601236","pmid":17091523,"authors":"Ratnayake, Ranjala; Lacey, Ernest; Tennant, Shaun; Gill, Jennifer H; Capon, Robert J","title":"Kibdelones: novel anticancer polyketides from a rare Australian actinomycete","journal":"Chemistry - A European Journal","year":2007,"volume":"13","issue":"5","pages":"1610-1619"},"origin_organism":{"id":2966,"type":"Bacterium","genus":"Kibdelosporangium","species":"sp. MST‚Äê108465","taxon":{"id":234,"name":"Kibdelosporangium","rank":"genus","taxon_db":"lpsn","external_id":"515882","ncbi_id":2029,"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":["10.1021/jo401169z"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/chem.200601236","structure_smiles":"CCCC1=C(C2=C(C(=O)C3=C(C2=O)C=CC4=C3C(=C5C(=C4OC)OC6=C(C5=O)[C@H]([C@H](C[C@@H]6O)O)O)O)C(=O)N1C)Cl","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006641"}],"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":"CCCC1=C(Cl)C2=C(C(=O)N1C)C(=O)C1=C(C=CC3=C1C(O)=C1C(=O)C4=C(OC1=C3OC)[C@@H](O)C[C@H](O)[C@@H]4O)C2=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=VXXQRIDYOXHDCN-MZFXBISCSA-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","Alcohols and polyols","Alkyl aryl ethers","Anisoles","Aryl chlorides","Aryl halides","Aryl ketones","Azacyclic compounds","Benzenoids","Benzopyrans","Carbonyl compounds","Chemical entities","Chromones","Dibenzopyrans","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Hydropyridines","Isoquinoline quinones","Isoquinolines and derivatives","Isoquinolones and derivatives","Ketones","Lactams","Naphthalenes","Naphthols and derivatives","Naphthopyranones","Naphthopyrans","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Phenanthrenes and derivatives","Phenanthrols","Phenol ethers","Phenols","Polyols","Pyranones and derivatives","Pyrans","Pyridinecarboxylic acids and derivatives","Pyridines and derivatives","Pyridinones","Secondary alcohols","Vinyl halides","Vinylogous acids","Vinylogous amides","Vinylogous halides","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","Phenanthrol","Xanthone","Naphthopyran","Phenanthrene","Isoquinoline quinone","Chromone","Isoquinolone","1-naphthol","Naphthalene","Pyridine carboxylic acid or derivatives","Anisole","Phenol ether","Aryl ketone","Pyridinone","Pyranone","Phenol","Alkyl aryl ether","Pyridine","Pyran","Benzenoid","Aryl chloride","Aryl halide","Vinylogous halide","Vinylogous acid","Vinylogous amide","Heteroaromatic compound","Secondary alcohol","Ketone","Lactam","Polyol","Ether","Azacycle","Oxacycle","Organic oxide","Organic oxygen compound","Alcohol","Organic nitrogen compound","Organochloride","Organonitrogen compound","Organohalogen compound","Organooxygen compound","Hydrocarbon derivative","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/C0003007","name":"Phenanthrols","chemont_id":"CHEMONTID:0003007","description":"Compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002567","name":"Isoquinoline quinones","chemont_id":"CHEMONTID:0002567","description":"Isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton."},{"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/C0000144","name":"Chromones","chemont_id":"CHEMONTID:0000144","description":"Compounds containing a benzopyran-4-one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001322","name":"Pyridinecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001322","description":"Compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof."},{"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/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"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/C0001160","name":"Pyridinones","chemont_id":"CHEMONTID:0001160","description":"Compounds containing a pyridine ring, which bears a ketone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003888","name":"Vinylogous halides","chemont_id":"CHEMONTID:0003888","description":"Organic compounds containing a halogen atom, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl 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/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/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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/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":["benzochromenone (CHEBI:64986)","phenanthrol (CHEBI:25962)","isoquinolines (CHEBI:24922)","naphthols (CHEBI:25392)","chromones (CHEBI:23238)","aromatic carboxylic acid (CHEBI:33859)","pyridinemonocarboxylic acid (CHEBI:26420)","aromatic ketone (CHEBI:76224)","methoxybenzene (CHEBI:51683)","pyranone (CHEBI:37963)","pyridone (CHEBI:38183)","phenols (CHEBI:33853)","aromatic ether (CHEBI:35618)","organochlorine compound (CHEBI:36683)","enone (CHEBI:51689)","enamine (CHEBI:47989)","organohalogen compound (CHEBI:36684)","organic aromatic compound (CHEBI:33659)","enol (CHEBI:33823)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","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)","phenanthrenes (CHEBI:25961)","naphthalenes (CHEBI:25477)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","pyridines (CHEBI:26421)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","pyrans (CHEBI:26407)","dihydropyridine (CHEBI:50075)","ether (CHEBI:25698)","haloarene (CHEBI:50887)","organic acid (CHEBI:64709)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","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":false,"class_results":["Angucyclines"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}