{"id":8103,"npaid":"NPA008103","original_name":"Darlucin A","mol_formula":"C19H16N2O3","mol_weight":"320.3480","exact_mass":"320.1161","inchikey":"IRXUFNXWOYXCEI-UHFFFAOYSA-N","smiles":"COC1=CC=C(C=C1)CC(=C(CC2=C(C=CC(=C2)O)O)[N+]#[C-])[N+]#[C-]","cluster_id":3512,"node_id":2647,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H16N2O3/c1-20-17(10-13-4-7-16(24-3)8-5-13)18(21-2)12-14-11-15(22)6-9-19(14)23/h4-9,11,22-23H,10,12H2,3H3","m_plus_h":"321.1234","m_plus_na":"343.1053","origin_reference":{"doi":"10.7164/antibiotics.48.36","pmid":7868387,"authors":"Zapf; Hossfeld; Anke; Velten; Steglich","title":"Darlucins A and B, new isocyanide antibiotics from Sphaerellopsis filum (Darluca filum)","journal":"Journal of Antibiotics","year":1995,"volume":"48","issue":"1","pages":"36-41"},"origin_organism":{"id":7858,"type":"Fungus","genus":"Stilbella","species":"fimetaria","taxon":{"id":987,"name":"Stilbella","rank":"genus","taxon_db":"mycobank","external_id":"10110","ncbi_id":150382,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.48.36","structure_smiles":"COC1=CC=C(C=C1)CC(=C(CC2=C(C=CC(=C2)O)O)[N+]#[C-])[N+]#[C-]","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022539"}],"classyfire":{"class":null,"smiles":"COC1=CC=C(CC([N+]#[C-])=C(CC2=C(O)C=CC(O)=C2)[N+]#[C-])C=C1","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=IRXUFNXWOYXCEI-UHFFFAOYSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenediols","Benzenoids","Chemical entities","Ethers","Hydrocarbon derivatives","Hydroquinones","Lignans, neolignans and related compounds","Methoxybenzenes","Organic compounds","Organic isocyanides","Organic nitrogen compounds","Organic oxygen compounds","Organic zwitterions","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenol ethers","Phenols","Phenoxy compounds"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001392","name":"Lignans, neolignans and related compounds","chemont_id":"CHEMONTID:0001392","description":"Plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed."},"description":"This compound belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.","substituents":["Norlignan skeleton","Anisole","Hydroquinone","Phenol ether","Methoxybenzene","Phenoxy compound","Phenol","Alkyl aryl ether","1-hydroxy-2-unsubstituted benzenoid","Monocyclic benzene moiety","Benzenoid","Organic isocyanide","Ether","Organic zwitterion","Organooxygen compound","Organonitrogen compound","Organic nitrogen compound","Hydrocarbon derivative","Organopnictogen compound","Organic oxygen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001392","name":"Lignans, neolignans and related compounds","chemont_id":"CHEMONTID:0001392","description":"Plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed."},"intermediate_nodes":[],"alternative_parents":[{"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/C0004113","name":"Methoxybenzenes","chemont_id":"CHEMONTID:0004113","description":"Organic aromatic compounds containing a monocyclic benzene moiety carrying exactly or one more methoxy groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000136","name":"Hydroquinones","chemont_id":"CHEMONTID:0000136","description":"Compounds containing a hydroquinone moiety, which consists of a benzene ring with a hydroxyl groups at positions 1 and 4."},{"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/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/C0001306","name":"Organic isocyanides","chemont_id":"CHEMONTID:0001306","description":"Organic compounds containing the isomer HN+#C- of hydrocyanic acid, HC#N, or its hydrocarbyl derivatives RNC (RN+#C-)."},{"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/C0003610","name":"Organic zwitterions","chemont_id":"CHEMONTID:0003610","description":"Organic neutral compounds having formal unit electrical charges of opposite sign."},{"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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzenes (CHEBI:22712)","methoxybenzene (CHEBI:51683)","hydroquinones (CHEBI:24646)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","isocyanide (CHEBI:35353)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","zwitterion (CHEBI:27369)","organic molecule (CHEBI:72695)","phenylpropanoid (CHEBI:26004)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenediols (CHEBI:33570)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":[]}}