{"id":16022,"npaid":"NPA016022","original_name":"Gliovirin","mol_formula":"C20H20N2O8S2","mol_weight":"480.5200","exact_mass":"480.0661","inchikey":"VZUFPCHAVLFFAY-QEZWNWIZSA-N","smiles":"COC1=C(C(=C(C=C1)C2[C@@H]3C(=O)N4[C@@](C[C@@]56[C@@H](O5)C=C[C@H]([C@@H]6O4)O)(C(=O)N3)SS2)O)OC","cluster_id":873,"node_id":755,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H20N2O8S2/c1-27-10-5-3-8(13(24)14(10)28-2)15-12-17(25)22-20(32-31-15,18(26)21-12)7-19-11(29-19)6-4-9(23)16(19)30-22/h3-6,9,11-12,15-16,23-24H,7H2,1-2H3,(H,21,26)/t9-,11+,12-,15?,16+,19+,20-/m1/s1","m_plus_h":"481.0734","m_plus_na":"503.0553","origin_reference":{"doi":"10.1021/acs.jnatprod.5b00669","pmid":26439145,"authors":"Yamazaki, Hiroyuki; Rotinsulu, Henki; Narita, Reika; Takahashi, Ryosuke; Namikoshi, Michio","title":"Induced Production of Halogenated Epidithiodiketopiperazines by a Marine-Derived Trichoderma cf. brevicompactum with Sodium Halides","journal":"Journal of Natural Products","year":2015,"volume":"78","issue":"10","pages":"2319-2321"},"origin_organism":{"id":3504,"type":"Fungus","genus":"Trichoderma","species":"sp. TPU199","taxon":{"id":912,"name":"Trichoderma","rank":"genus","taxon_db":"mycobank","external_id":"10282","ncbi_id":5543,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":901,"name":"Hypocreaceae","rank":"family","taxon_db":"mycobank","external_id":"80892","ncbi_id":5129}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.5b00669","structure_smiles":"COC1=C(C(=C(C=C1)C2[C@@H]3C(=O)N4[C@@](C[C@@]56[C@@H](O5)C=C[C@H]([C@@H]6O4)O)(C(=O)N3)SS2)O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001609"},{"external_db_name":"npmrd","external_db_code":"NP0014777"}],"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@@]12O[C@@]11C[C@@]34SSC([H])(C5=C(O)C(OC)=C(OC)C=C5)[C@@]([H])(N=C3O)C(=O)N4O[C@@]1([H])[C@]([H])(O)C=C2","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=VZUFPCHAVLFFAY-QEZWNWIZSA-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","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","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Dialkyl ethers","Dimethoxybenzenes","Epoxides","Ethers","Hydrocarbon derivatives","Methoxybenzenes","Methoxyphenols","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic disulfides","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Oxacyclic compounds","Oxazinanes","Phenol ethers","Phenols","Phenoxy compounds","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols"],"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":["O-dimethoxybenzene","Dimethoxybenzene","Methoxyphenol","Alpha-amino acid or derivatives","Phenoxy compound","Methoxybenzene","Phenol ether","Anisole","1-hydroxy-4-unsubstituted benzenoid","Alkyl aryl ether","Oxazinane","Monocyclic benzene moiety","1,2-oxazinane","Cyclic carboximidic acid","Secondary alcohol","Organic disulfide","Oxacycle","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Ether","Oxirane","Dialkyl ether","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Alcohol","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/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/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/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/C0003881","name":"Cyclic carboximidic acids","chemont_id":"CHEMONTID:0003881","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle."},{"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/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/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"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/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/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)","benzenes (CHEBI:22712)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","oxazinane (CHEBI:46952)","carboximidic acid (CHEBI:48378)","secondary alcohol (CHEBI:35681)","organic disulfide (CHEBI:35489)","dipolar compound (CHEBI:51151)","oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","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)","oxygen molecular entity (CHEBI:25806)","organic heterocyclic compound (CHEBI:24532)","polyol (CHEBI:26191)","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":["Amino acids and Peptides"],"superclass_results":["Peptide alkaloids"]}}