{"id":23851,"npaid":"NPA023851","original_name":"Deplelide A","mol_formula":"C72H114O27S","mol_weight":"1443.7440","exact_mass":"1442.7268","inchikey":"CZESJZSNYKFZFV-HNDDIFJPSA-N","smiles":"CC[C@@H]([C@H](C)[C@@H]([C@@H](C)[C@@H]([C@H](C)[C@@H]1[C@H]([C@H]2[C@@H](O2)C(CCC[C@@H](C[C@@H](C[C@H](C[C@@H]3C[C@@H]([C@H]([C@@](O3)(C(=O)[C@H]([C@@H](CC[C@@H](CCC[C@H](C[C@H]([C@H](C=CC(=O)O1)C)O)O)C)C)O)O)O)S(=O)(=O)O)O)O)O)O)C)O)O)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)OC)OC(=O)[C@H](C)[C@@H](C5=CC6=C(C=C5)C(=O)C(=CC6=O)C)O","cluster_id":6670,"node_id":572,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C72H114O27S/c1-13-55(95-59-33-56(67(93-12)43(11)94-59)96-71(88)41(9)64(85)44-23-24-50-51(27-44)54(79)26-37(5)60(50)81)38(6)62(83)39(7)63(84)40(8)65-42(10)66-68(98-66)52(77)19-15-18-45(73)28-47(75)29-48(76)30-49-32-57(100(90,91)92)69(86)72(89,99-49)70(87)61(82)36(4)21-20-34(2)16-14-17-46(74)31-53(78)35(3)22-25-58(80)97-65/h22-27,34-36,38-43,45-49,52-53,55-57,59,61-69,73-78,82-86,89H,13-21,28-33H2,1-12H3,(H,90,91,92)/t34-,35+,36-,38+,39-,40+,41-,42-,43-,45+,46-,47+,48-,49-,52?,53-,55+,56-,57+,59+,61+,62+,63+,64+,65-,66+,67-,68+,69-,72-/m1/s1","m_plus_h":"1443.7341","m_plus_na":"1465.7160","origin_reference":{"doi":"10.1021/acs.orglett.7b01807","pmid":28786681,"authors":"Takeuchi, Toshifumi; Hatano, Masaki; Umekita, Maya; Hayashi, Chigusa; Wada, Shun-Ichi; Nagayoshi, Miho; Sawa, Ryuichi; Kubota, Yumiko; Kawada, Manabu; Igarashi, Masayuki; Shibasaki, Masakatsu","title":"ATP Depletion Assay Led to the Isolation of New 36-Membered Polyol Macrolides Deplelides A and B from Streptomyces sp. MM581-NF15","journal":"Organic Letters","year":2017,"volume":"19","issue":"16","pages":"4207-4210"},"origin_organism":{"id":8284,"type":"Bacterium","genus":"Streptomyces","species":"mM581-NF15","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":"10.1021/acs.orglett.7b01807","structure_smiles":"CC[C@@H]([C@H](C)[C@@H]([C@@H](C)[C@@H]([C@H](C)[C@@H]1[C@H]([C@H]2[C@@H](O2)C(CCC[C@@H](C[C@@H](C[C@H](C[C@@H]3C[C@@H]([C@H]([C@@](O3)(C(=O)[C@H]([C@@H](CC[C@@H](CCC[C@H](C[C@H]([C@H](C=CC(=O)O1)C)O)O)C)C)O)O)O)S(=O)(=O)O)O)O)O)O)C)O)O)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)OC)OC(=O)[C@H](C)[C@@H](C5=CC6=C(C=C5)C(=O)C(=CC6=O)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0016850"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"smiles":"[H][C@@](CC)(O[C@@]1([H])C[C@@]([H])(OC(=O)[C@]([H])(C)[C@]([H])(O)C2=CC3=C(C=C2)C(=O)C(C)=CC3=O)[C@]([H])(OC)[C@@]([H])(C)O1)[C@]([H])(C)[C@]([H])(O)[C@@]([H])(C)[C@]([H])(O)[C@]([H])(C)[C@@]1([H])OC(=O)C=C[C@]([H])(C)[C@]([H])(O)C[C@]([H])(O)CCC[C@@]([H])(C)CC[C@@]([H])(C)[C@]([H])(O)C(=O)[C@]2(O)O[C@@]([H])(C[C@@]([H])([C@@]2([H])O)S(O)(=O)=O)C[C@]([H])(O)C[C@@]([H])(O)C[C@@]([H])(O)CCCC([H])(O)[C@]2([H])O[C@@]2([H])[C@]1([H])C","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=CZESJZSNYKFZFV-HNDDIFJPSA-N","subclass":null,"ancestors":["Acetals","Alcohols and polyols","Alkanesulfonic acids","Alkanesulfonic acids and derivatives","Alpha,beta-unsaturated carboxylic esters","Aromatic alcohols","Aryl ketones","Benzenoids","Beta hydroxy acids and derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Dialkyl ethers","Dicarboxylic acids and derivatives","Enoate esters","Epoxides","Ethers","Fatty Acyls","Fatty acid esters","Glycosyl compounds","Hemiacetals","Hexoses","Hydrocarbon derivatives","Hydroxy acids and derivatives","Ketones","Lactones","Lipids and lipid-like molecules","Macrolides and analogues","Monosaccharides","Naphthalenes","Naphthoquinones","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organic sulfonic acids and derivatives","Organoheterocyclic compounds","Organooxygen compounds","Organosulfonic acids","Organosulfonic acids and derivatives","Organosulfur compounds","Oxacyclic compounds","Oxanes","Phenylpropanoids and polyketides","Polyols","Quinones","Secondary alcohols","Sulfonyls"],"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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.","substituents":["Macrolide","Naphthoquinone","Hexose monosaccharide","O-glycosyl compound","Glycosyl compound","Naphthalene","Aryl ketone","Quinone","Fatty acid ester","Beta-hydroxy acid","Fatty acyl","Benzenoid","Oxane","Monosaccharide","Hydroxy acid","Dicarboxylic acid or derivatives","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Alkanesulfonic acid","Sulfonyl","Organosulfonic acid","Organosulfonic acid or derivatives","Organic sulfonic acid or derivatives","Secondary alcohol","Lactone","Ketone","Hemiacetal","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Polyol","Ether","Oxirane","Dialkyl ether","Carboxylic acid derivative","Acetal","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Aromatic alcohol","Organosulfur compound","Organooxygen compound","Carbonyl group","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000153","name":"Naphthoquinones","chemont_id":"CHEMONTID:0000153","description":"Compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001498","name":"Hexoses","chemont_id":"CHEMONTID:0001498","description":"Monosaccharides in which the sugar unit is a is a six-carbon containing moeity."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002207","name":"O-glycosyl compounds","chemont_id":"CHEMONTID:0002207","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002495","name":"Quinones","chemont_id":"CHEMONTID:0002495","description":"Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included)."},{"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/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"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/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001157","name":"Sulfonyls","chemont_id":"CHEMONTID:0001157","description":"Compounds containing the sulfonyl group, with the general structure RS(=O)2R' ( R,R' must not be H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001179","name":"Organosulfonic acids","chemont_id":"CHEMONTID:0001179","description":"Compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003626","name":"Enoate esters","chemont_id":"CHEMONTID:0003626","description":"An alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003311","name":"Alkanesulfonic acids","chemont_id":"CHEMONTID:0003311","description":"Organic acids containing an alkane chain linked to a sulfonic acid group. They have the general structure RS(=O)2-OH (R = alkyl)."},{"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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"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/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/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"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/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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["naphthoquinone (CHEBI:25481)","hexose (CHEBI:18133)","glycoside (CHEBI:24400)","quinone (CHEBI:36141)","aromatic ketone (CHEBI:76224)","fatty acid ester (CHEBI:35748)","3-hydroxy carboxylic acid (CHEBI:61355)","oxanes (CHEBI:46942)","dicarboxylic acid (CHEBI:35692)","sulfone (CHEBI:35850)","organosulfonic acid (CHEBI:33551)","enoate ester (CHEBI:51702)","alkanesulfonic acid (CHEBI:47901)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","hemiacetal (CHEBI:5653)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","acetal (CHEBI:59769)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aromatic alcohol (CHEBI:33854)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","naphthalenes (CHEBI:25477)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","lipid (CHEBI:18059)","hydroxy carboxylic acid (CHEBI:24669)","organic heterocyclic compound (CHEBI:24532)","organosulfur compound (CHEBI:33261)","sulfonic acid derivative (CHEBI:33552)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Naphthalenes and naphthoquinones (PK1302)","Fatty esters (FA07)","Dicarboxylic acids (FA0117)","Macrolides and lactone polyketides (PK04)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":true,"class_results":["Macrolide lactones"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}