{"id":32415,"npaid":"NPA032415","original_name":"Adametizine A","mol_formula":"C21H23ClN2O8S2","mol_weight":"531.0080","exact_mass":"530.0584","inchikey":"AWPMMJDFXQCEES-FEHKQZEWSA-N","smiles":"COC1=C(OC)C(O)=C([C@@H]2SS[C@@]34C[C@@]5(O)[C@@H](ON3C(=O)[C@@H]2N(C)C4=O)[C@H](O)C=C[C@H]5Cl)C=C1","cluster_id":873,"node_id":755,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H23ClN2O8S2/c1-23-13-16(9-4-6-11(30-2)15(31-3)14(9)26)33-34-21(19(23)28)8-20(29)12(22)7-5-10(25)17(20)32-24(21)18(13)27/h4-7,10,12-13,16-17,25-26,29H,8H2,1-3H3/t10-,12-,13-,16+,17+,20+,21-/m1/s1","m_plus_h":"531.0657","m_plus_na":"553.0476","origin_reference":{"doi":"10.1021/acs.jnatprod.5b00102","pmid":26039736,"authors":"Liu, Yang; Li, Xiao-Ming; Meng, Ling-Hong; Jiang, Wen-Li; Xu, Gang-Ming; Huang, Cai-Guo; Wang, Bin-Gui","title":"Bisthiodiketopiperazines and Acorane Sesquiterpenes Produced by the Marine-Derived Fungus Penicillium adametzioides AS-53 on Different Culture Media","journal":"Journal of Natural Products","year":2015,"volume":"78","issue":"6","pages":"1294-1299"},"origin_organism":{"id":990,"type":"Fungus","genus":"Penicillium","species":"adametzioides AS-53","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.5b00102","structure_smiles":"COC1=C(OC)C(O)=C([C@@H]2SS[C@@]34C[C@@]5(O)[C@@H](ON3C(=O)[C@@H]2N(C)C4=O)[C@H](O)C=C[C@H]5Cl)C=C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002501"},{"external_db_name":"npmrd","external_db_code":"NP0328043"}],"classyfire":{"class":{"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."},"smiles":"COC1=C(OC)C(O)=C(C=C1)[C@@H]1SS[C@@]23C[C@]4(O)[C@H](Cl)C=C[C@@H](O)[C@@H]4ON2C(=O)[C@@H]1N(C)C3=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=AWPMMJDFXQCEES-FEHKQZEWSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000190","name":"Methoxyphenols","chemont_id":"CHEMONTID:0000190","description":"Compounds containing a methoxy group attached to the benzene ring of a phenol moiety."},"ancestors":["1,2-oxazinanes","1-hydroxy-4-unsubstituted benzenoids","2,5-dioxopiperazines","Alcohols and polyols","Alkyl aryl ethers","Alkyl chlorides","Alkyl halides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Anisoles","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Chlorohydrins","Diazinanes","Dimethoxybenzenes","Dioxopiperazines","Ethers","Halohydrins","Hydrocarbon derivatives","Lactams","Methoxybenzenes","Methoxyphenols","N-alkylpiperazines","N-methylpiperazines","Organic acids and derivatives","Organic compounds","Organic disulfides","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Oxacyclic compounds","Oxazinanes","Phenol ethers","Phenols","Phenoxy compounds","Piperazines","Secondary alcohols","Tertiary alcohols","Tertiary carboxylic acid amides","Thiodioxopiperazines"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.","substituents":["Methoxyphenol","Alpha-amino acid or derivatives","O-dimethoxybenzene","Dimethoxybenzene","Thiodioxopiperazine","Phenoxy compound","Dioxopiperazine","Phenol ether","Anisole","2,5-dioxopiperazine","Methoxybenzene","1-hydroxy-4-unsubstituted benzenoid","Alkyl aryl ether","N-methylpiperazine","N-alkylpiperazine","Monocyclic benzene moiety","Piperazine","Oxazinane","1,4-diazinane","1,2-oxazinane","Tertiary carboxylic acid amide","Tertiary alcohol","Secondary alcohol","Organic disulfide","Lactam","Halohydrin","Carboxamide group","Chlorohydrin","Oxacycle","Azacycle","Carboxylic acid derivative","Organoheterocyclic compound","Ether","Alkyl chloride","Organic oxygen compound","Alcohol","Carbonyl group","Organic nitrogen compound","Hydrocarbon derivative","Organic oxide","Organooxygen compound","Organonitrogen compound","Alkyl halide","Organochloride","Organohalogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000190","name":"Methoxyphenols","chemont_id":"CHEMONTID:0000190","description":"Compounds containing a methoxy group attached to the benzene ring of a phenol moiety."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004111","name":"Dimethoxybenzenes","chemont_id":"CHEMONTID:0004111","description":"Organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001732","name":"Thiodioxopiperazines","chemont_id":"CHEMONTID:0001732","description":"Compounds containing a piperazine ring which bears two ketone groups and a sulfanyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy 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/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/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/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/C0002576","name":"1,2-oxazinanes","chemont_id":"CHEMONTID:0002576","description":"Compounds containing an oxazinane ring with the nitrogen atom and the oxygen atom at positions 1  and 2, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"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/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/C0002608","name":"Chlorohydrins","chemont_id":"CHEMONTID:0002608","description":"Alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002800","name":"Organic disulfides","chemont_id":"CHEMONTID:0002800","description":"Organosulfur compounds with the general formula RSSR' (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/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/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/C0001831","name":"Carbonyl 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carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001026","name":"Alkyl chlorides","chemont_id":"CHEMONTID:0001026","description":"Organic compounds containing the alkyl chloride functional group with formula R-Cl , where R is an alkyl group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","dimethoxybenzene (CHEBI:51681)","thiocarbonyl compound (CHEBI:50492)","benzenes (CHEBI:22712)","methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","aromatic ether (CHEBI:35618)","N-methylpiperazine (CHEBI:46920)","oxazinane (CHEBI:46952)","carboxamide (CHEBI:37622)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","organochlorine compound (CHEBI:36683)","alcohol (CHEBI:30879)","organic disulfide (CHEBI:35489)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","organic heteromonocyclic compound (CHEBI:25693)","piperazines (CHEBI:26144)","piperazinone (CHEBI:46846)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","N-alkylpiperazine (CHEBI:46845)","amide (CHEBI:32988)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","organohalogen compound (CHEBI:36684)","organosulfur compound (CHEBI:33261)","nitrogen molecular entity (CHEBI:51143)","haloalkane (CHEBI:24469)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Thiodiketopiperazine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Peptide alkaloids"]}}