{"id":33498,"npaid":"NPA033498","original_name":"Pentagumycin","mol_formula":"C28H21NO6","mol_weight":"467.4770","exact_mass":"467.1369","inchikey":"JWLGWSSOSJPSNF-UHFFFAOYSA-N","smiles":"COC1=CC(CNC(C)=O)=CC2=CC(C3=CC=C(O)C=C3)=C3C(=O)C4=C(C=CC=C4O)C(=O)C3=C12","cluster_id":9636,"node_id":6441,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H21NO6/c1-14(30)29-13-15-10-17-12-20(16-6-8-18(31)9-7-16)25-26(23(17)22(11-15)35-2)27(33)19-4-3-5-21(32)24(19)28(25)34/h3-12,31-32H,13H2,1-2H3,(H,29,30)","m_plus_h":"468.1442","m_plus_na":"490.1261","origin_reference":{"doi":"10.3390/microorganisms8122034","pmid":33352664,"authors":"Gummerlich, Nils; Rebets, Yuriy; Paulus, Constanze; Zapp, Josef; Luzhetskyy, Andriy","title":"Targeted genome mining—from compound discovery to biosynthetic pathway elucidation","journal":"Microorganisms","year":2020,"volume":"8","issue":"12","pages":"1-17"},"origin_organism":{"id":10821,"type":"Bacterium","genus":"Saccharothrix","species":"esapanaensis","taxon":{"id":241,"name":"Saccharothrix","rank":"genus","taxon_db":"lpsn","external_id":"516532","ncbi_id":2071,"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":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/microorganisms8122034","structure_smiles":"COC1=CC(CNC(C)=O)=CC2=CC(C3=CC=C(O)C=C3)=C3C(=O)C4=C(C=CC=C4O)C(=O)C3=C12","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002070"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003415","name":"Angucyclines","chemont_id":"CHEMONTID:0003415","description":"Polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone."},"smiles":"COC1=CC(CNC(C)=O)=CC2=CC(C3=CC=C(O)C=C3)=C3C(=O)C4=C(C=CC=C4O)C(=O)C3=C12","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=JWLGWSSOSJPSNF-UHFFFAOYSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acetamides","Acryloyl compounds","Alkyl aryl ethers","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","Angucyclines","Anisoles","Anthracenes","Anthraquinones","Aryl ketones","Benzene and substituted derivatives","Benzenoids","Beta-hydroxy ketones","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Diterpenoids","Enones","Ethers","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","M-quinomethanes","Naphthalenes","O-quinomethanes","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenanthrenes and derivatives","Phenol ethers","Phenols","Phenylnaphthalenes","Phenylpropanoids and polyketides","Prenol lipids","Quinomethanes","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). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone.","substituents":["Angucycline core","Diterpenoid","Phenylnaphthalene","Anthraquinone","9,10-anthraquinone","Phenanthrene","Anthracene","Aryl ketone","Quinomethane","O-quinomethane","M-quinomethane","Anisole","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Cyclohexenone","Phenol","Alkyl aryl ether","Alpha-branched alpha,beta-unsaturated-ketone","Benzenoid","Beta-hydroxy ketone","Monocyclic benzene moiety","Acetamide","Vinylogous acid","Alpha,beta-unsaturated ketone","Enone","Acryloyl-group","Ketone","Carboxamide group","Ether","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003415","name":"Angucyclines","chemont_id":"CHEMONTID:0003415","description":"Polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002044","name":"Phenylnaphthalenes","chemont_id":"CHEMONTID:0002044","description":"Compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000151","name":"Anthraquinones","chemont_id":"CHEMONTID:0000151","description":"Organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},{"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/C0002122","name":"O-quinomethanes","chemont_id":"CHEMONTID:0002122","description":"Organic compounds containing a benzene ring conjugated to a methylidene group and a ketone at carbon atoms 1 and 2, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002075","name":"M-quinomethanes","chemont_id":"CHEMONTID:0002075","description":"Organic compounds containing a benzene ring conjugated to a methylidene group and a ketone at carbon atoms 1 and 3, respectively."},{"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/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"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/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/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/C0002913","name":"Beta-hydroxy ketones","chemont_id":"CHEMONTID:0002913","description":"Ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003674","name":"Alpha-branched alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003674","description":"Alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom."},{"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/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl 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."},{"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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}