{"id":17120,"npaid":"NPA017120","original_name":"Dactylocycline A","mol_formula":"C31H40ClN3O13","mol_weight":"698.1220","exact_mass":"697.2250","inchikey":"TUXHICHKDSJQIG-XKPXZWBCSA-N","smiles":"C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@@]2([C@H]3C[C@]4([C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C5=C2C(=C(C=C5O)OC)Cl)O)O)O)C(=O)N)N(C)C)O)C)(C)NO)OC","cluster_id":4194,"node_id":3108,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C31H40ClN3O13/c1-11-26(46-7)28(2,34-44)10-15(47-11)48-29(3)12-9-30(42)23(35(4)5)22(38)18(27(33)41)25(40)31(30,43)24(39)16(12)21(37)17-13(36)8-14(45-6)20(32)19(17)29/h8,11-12,15,23,26,34,36-37,40,42-44H,9-10H2,1-7H3,(H2,33,41)/t11-,12-,15-,23+,26-,28-,29+,30+,31-/m0/s1","m_plus_h":"698.2323","m_plus_na":"720.2142","origin_reference":{"doi":"10.7164/antibiotics.45.1892","pmid":1490880,"authors":"Wells, J S; O'Sullivan, J; Aklonis, C; Ax, H A; Tymiak, A A; Kirsch, D R; Trejo, W H; Principe, P","title":"Dactylocyclines, novel tetracycline derivatives produced by a Dactylosporangium sp. I. Taxonomy, production, isolation and biological activity","journal":"Journal of Antibiotics","year":1992,"volume":"45","issue":"12","pages":"1892-1898"},"origin_organism":{"id":5212,"type":"Bacterium","genus":"Dactylosporangium","species":"sp. ATCC 53693","taxon":{"id":251,"name":"Dactylosporangium","rank":"genus","taxon_db":"lpsn","external_id":"515467","ncbi_id":35753,"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":246,"name":"Micromonosporales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85008},{"id":247,"name":"Micromonosporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":28056}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.45.1892","structure_smiles":"C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@@]2([C@H]3C[C@]4([C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C5=C2C(=C(C=C5O)OC)Cl)O)O)O)C(=O)N)N(C)C)O)C)(C)NO)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000216"},{"external_db_name":"npmrd","external_db_code":"NP0005140"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000181","name":"Tetracyclines","chemont_id":"CHEMONTID:0000181","description":"Polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups."},"smiles":"[H][C@@]1(C)O[C@]([H])(C[C@](C)(NO)[C@@]1([H])OC)O[C@@]1(C)C2=C(C(O)=CC(OC)=C2Cl)C(O)=C2C(=O)[C@]3(O)C(O)=C(C(O)=N)C(=O)[C@@]([H])(N(C)C)[C@]3(O)C[C@]12[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=TUXHICHKDSJQIG-XKPXZWBCSA-N","subclass":null,"ancestors":["1,2-diols","1-hydroxy-2-unsubstituted benzenoids","Acetals","Alcohols and polyols","Alkyl aryl ethers","Amines","Anisoles","Aralkylamines","Aryl chlorides","Aryl halides","Benzenoids","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","Dialkyl ethers","Enols","Ethers","Glycosyl compounds","Hexoses","Hydrocarbon derivatives","Ketones","Monosaccharides","N-organohydroxylamines","Naphthalenes","Naphthols and derivatives","O-glycosyl compounds","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","Oxanes","Phenol ethers","Phenols","Phenylpropanoids and polyketides","Polyols","Tertiary alcohols","Tertiary amines","Tetracyclines","Trialkylamines","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 tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.","substituents":["Tetracycline","Hexose monosaccharide","O-glycosyl compound","1-naphthol","Glycosyl compound","Naphthalene","Anisole","1-hydroxy-2-unsubstituted benzenoid","Cyclohexenone","Aralkylamine","Alkyl aryl ether","Benzenoid","Oxane","Monosaccharide","Aryl halide","Aryl chloride","Vinylogous acid","Tertiary alcohol","Cyclic alcohol","Cyclic ketone","Tertiary aliphatic amine","Tertiary amine","Ketone","1,2-diol","Oxacycle","N-organohydroxylamine","Organoheterocyclic compound","Polyol","Ether","Enol","Dialkyl ether","Carboximidic acid derivative","Carboximidic acid","Acetal","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Organochloride","Organohalogen compound","Carbonyl group","Amine","Alcohol","Aromatic heteropolycyclic 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an aryl group."},{"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/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/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"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/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/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/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"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/C0000158","name":"N-organohydroxylamines","chemont_id":"CHEMONTID:0000158","description":"Organic compounds comprising the hydroxylamine functional group, with the general structure R1ON(R2)R3 (R1,R3=H, organyl; R2 = organyl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group)."},{"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/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/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/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":["hexose (CHEBI:18133)","glycoside (CHEBI:24400)","naphthols (CHEBI:25392)","methoxybenzene (CHEBI:51683)","cyclohexenones (CHEBI:48953)","aralkylamine (CHEBI:18000)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","oxanes (CHEBI:46942)","organochlorine compound (CHEBI:36683)","enone (CHEBI:51689)","enol (CHEBI:33823)","tertiary alcohol (CHEBI:26878)","tertiary amino compound (CHEBI:50996)","organic hydroxy compound (CHEBI:33822)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","hydroxylamines (CHEBI:24709)","ether (CHEBI:25698)","carboximidic acid (CHEBI:48378)","acetal (CHEBI:59769)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","tetracyclines (CHEBI:26895)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","benzenoid aromatic compound (CHEBI:33836)","naphthalenes (CHEBI:25477)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","organic heterocyclic compound (CHEBI:24532)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","alcohol (CHEBI:30879)","tertiary amine (CHEBI:32876)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Tetracyclines"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}