{"id":20558,"npaid":"NPA020558","original_name":"Aclidinomycin B","mol_formula":"C21H25N3O7","mol_weight":"431.4450","exact_mass":"431.1693","inchikey":"WPPGPABOHAFRPK-LMIBOXEZSA-N","smiles":"CC1=C(C(=O)C2=C3C(OC4N3C5[C@H]6[C@H](C[C@@H]4N6C)C7N(C5C2(C1=O)O)CCO7)O)OC","cluster_id":6466,"node_id":1377,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H25N3O7/c1-7-15(29-3)14(25)10-12-20(27)31-19-9-6-8-11(22(9)2)13(24(12)19)16(21(10,28)17(7)26)23-4-5-30-18(8)23/h8-9,11,13,16,18-20,27-28H,4-6H2,1-3H3/t8-,9-,11+,13?,16?,18?,19?,20?,21?/m0/s1","m_plus_h":"432.1766","m_plus_na":"454.1585","origin_reference":{"doi":"10.7164/antibiotics.54.304","pmid":11372787,"authors":"Cang S; Ohta S; Chiba H; Johdo O; Nomura H; Nagamatsu Y; Yoshimoto A","title":"New Naphthyridinomycin-type Antibiotics, Aclidinomycins A and B, from Streptomyces halstedi","journal":"Journal of Antibiotics","year":2001,"volume":"54","issue":"3","pages":"304-307"},"origin_organism":{"id":5827,"type":"Bacterium","genus":"Streptomyces","species":"halstedi KB012","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"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":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.54.304","structure_smiles":"CC1=C(C(=O)C2=C3C(OC4N3C5[C@H]6[C@H](C[C@@H]4N6C)C7N(C5C2(C1=O)O)CCO7)O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003675"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002566","name":"Isoquinolines and derivatives","chemont_id":"CHEMONTID:0002566","description":"Aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine."},"smiles":"[H]C1(O)OC2([H])N3C1=C1C(=O)C(OC)=C(C)C(=O)C1(O)C1([H])N4CCOC4([H])[C@@]4([H])C[C@]2([H])N(C)[C@@]4([H])C31[H]","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=WPPGPABOHAFRPK-LMIBOXEZSA-N","subclass":{"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."},"ancestors":["Alcohols and polyols","Alkanolamines","Amines","Azacyclic compounds","Azepanes","Azolidines","Carbonyl compounds","Chemical entities","Cyclic ketones","Cyclohexenones","Diazanaphthalenes","Diazinanes","Enamines","Ethers","Hemiacetals","Hemiaminals","Hydrocarbon derivatives","Hydropyridines","Isoquinoline quinones","Isoquinolines and derivatives","Ketones","N-alkylpiperazines","N-alkylpyrrolidines","N-methylpiperazines","Naphthyridines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxazolidines","Piperazines","Piperazinopiperidines","Piperidines","Pyridines and derivatives","Pyrrolidines","Tertiary alcohols","Tertiary amines","Tetrahydropyridines","Trialkylamines","Vinylogous amides","Vinylogous esters"],"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 isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton.","substituents":["Isoquinoline quinone","Diazanaphthalene","Piperazino-3,4-b-piperidine","Naphthyridine","Cyclohexenone","N-alkylpiperazine","N-methylpiperazine","Tetrahydropyridine","Azepane","N-alkylpyrrolidine","Piperidine","Piperazine","1,4-diazinane","Vinylogous ester","Vinylogous amide","Tertiary alcohol","Pyrrolidine","Oxazolidine","Tertiary aliphatic amine","Tertiary amine","Ketone","Hemiaminal","Hemiacetal","Oxacycle","Azacycle","Enamine","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Amine","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002377","name":"Piperazinopiperidines","chemont_id":"CHEMONTID:0002377","description":"Organic aromatic compounds containing a piperazine ring fused to a piperidine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001857","name":"Naphthyridines","chemont_id":"CHEMONTID:0001857","description":"Compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001934","name":"Tetrahydropyridines","chemont_id":"CHEMONTID:0001934","description":"Derivatives of  pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003358","name":"N-methylpiperazines","chemont_id":"CHEMONTID:0003358","description":"Organic compounds containing a piperazine ring where the nitrogen ring atom carries a methyl group."},{"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/C0000307","name":"Azepanes","chemont_id":"CHEMONTID:0000307","description":"Organic compounds containing a saturated seven member heterocycle, with one nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000195","name":"Piperidines","chemont_id":"CHEMONTID:0000195","description":"Compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003449","name":"N-alkylpyrrolidines","chemont_id":"CHEMONTID:0003449","description":"Compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"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/C0002239","name":"Trialkylamines","chemont_id":"CHEMONTID:0002239","description":"Organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001088","name":"Hemiaminals","chemont_id":"CHEMONTID:0001088","description":"Compounds comprising the hemiaminal functional group, with the general formula R2C(OH)NR2 where R can by a hydrogen or an alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001092","name":"Hemiacetals","chemont_id":"CHEMONTID:0001092","description":"Compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen )."},{"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/C0000470","name":"Enamines","chemont_id":"CHEMONTID:0000470","description":"Compounds containing the enamine functional group with the general structure R1N(R2)CR=C(R3)R4."},{"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/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/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":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organic heterobicyclic compound (CHEBI:27171)","organonitrogen heterocyclic compound (CHEBI:38101)","naphthyridine derivative (CHEBI:73539)","tetrahydropyridine (CHEBI:26921)","N-methylpiperazine (CHEBI:46920)","cyclohexenones (CHEBI:48953)","azepanes (CHEBI:46986)","piperidines (CHEBI:26151)","N-alkylpyrrolidine (CHEBI:46775)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","enamine (CHEBI:47989)","tertiary alcohol (CHEBI:26878)","oxazolidines (CHEBI:38329)","tertiary amino compound (CHEBI:50996)","hemiaminal (CHEBI:73080)","hemiacetal (CHEBI:5653)","oxacycle (CHEBI:38104)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","isoquinolines (CHEBI:24922)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","azaarene (CHEBI:50893)","pyridines (CHEBI:26421)","dihydropyridine (CHEBI:50075)","piperazines (CHEBI:26144)","N-alkylpiperazine (CHEBI:46845)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","pyrrolidines (CHEBI:38260)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","tertiary amine (CHEBI:32876)","amino alcohol (CHEBI:22478)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Tetrahydroisoquinoline alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tyrosine alkaloids"]}}