{"id":21908,"npaid":"NPA021908","original_name":"Outovirin C","mol_formula":"C21H24N2O9S3","mol_weight":"544.6290","exact_mass":"544.0644","inchikey":"SFLUCAHJUSGTFH-BFBGDVCSSA-N","smiles":"CN1[C@@H]2[C@H](SSS[C@@]3(C1=O)C[C@@]4([C@@H](C=C[C@H]([C@@H]4ON3C2=O)O)O)O)C5=C(C(=C(C=C5)OC)OC)O","cluster_id":873,"node_id":755,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H24N2O9S3/c1-22-13-16(9-4-6-11(30-2)15(31-3)14(9)26)33-35-34-21(19(22)28)8-20(29)12(25)7-5-10(24)17(20)32-23(21)18(13)27/h4-7,10,12-13,16-17,24-26,29H,8H2,1-3H3/t10-,12-,13-,16-,17+,20+,21-/m1/s1","m_plus_h":"545.0717","m_plus_na":"567.0536","origin_reference":{"doi":"10.1021/np500822k","pmid":27057690,"authors":"Kajula, Marena; Ward, Joshua M.; Turpeinen, Ari; Tejesvi, Mysore V.; Hokkanen, Juho; Tolonen, Ari; Häkkänen, Heikki; Picart, Pere; Ihalainen, Janne; Sahl, Hans-Georg; Pirttilä, Anna Maria; Mattila, Sampo","title":"Bridged Epipolythiodiketopiperazines from Penicillium raciborskii, an Endophytic Fungus of Rhododendron tomentosum Harmaja","journal":"Journal of Natural Products","year":2016,"volume":"79","issue":"4","pages":"685-690"},"origin_organism":{"id":6948,"type":"Fungus","genus":"Penicillium","species":"raciborskii","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/np500822k","structure_smiles":"CN1[C@@H]2[C@H](SSS[C@@]3(C1=O)C[C@@]4([C@@H](C=C[C@H]([C@@H]4ON3C2=O)O)O)O)C5=C(C(=C(C=C5)OC)OC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002501"},{"external_db_name":"npmrd","external_db_code":"NP0015341"}],"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":"[H][C@@]1(O)C=C[C@@]([H])(O)[C@@]2(O)C[C@@]34SSS[C@]([H])(C5=C(O)C(OC)=C(OC)C=C5)[C@@]([H])(N(C)C3=O)C(=O)N4O[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=SFLUCAHJUSGTFH-BFBGDVCSSA-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","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","Diazinanes","Dimethoxybenzenes","Dioxopiperazines","Ethers","Hydrocarbon derivatives","Lactams","Methoxybenzenes","Methoxyphenols","N-alkylpiperazines","N-methylpiperazines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic trisulfides","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Oxacyclic compounds","Oxazinanes","Phenol ethers","Phenols","Phenoxy compounds","Piperazines","Polyols","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. 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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/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/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/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/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/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/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/C0002799","name":"Organic trisulfides","chemont_id":"CHEMONTID:0002799","description":"Organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl)."},{"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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one 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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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dimethoxybenzene (CHEBI:51681)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","thiocarbonyl compound (CHEBI:50492)","benzenes (CHEBI:22712)","methoxybenzene (CHEBI:51683)","N-methylpiperazine (CHEBI:46920)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","oxazinane (CHEBI:46952)","carboxamide (CHEBI:37622)","tertiary alcohol (CHEBI:26878)","organic trisulfide (CHEBI:78493)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","piperazines (CHEBI:26144)","piperazinone (CHEBI:46846)","N-alkylpiperazine (CHEBI:46845)","oxygen molecular entity (CHEBI:25806)","ether (CHEBI:25698)","amide (CHEBI:32988)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organosulfur compound (CHEBI:33261)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids","Amino acids and Peptides"],"superclass_results":[]}}