{"id":23864,"npaid":"NPA023864","original_name":"Scedapin F","mol_formula":"C20H23NO5","mol_weight":"357.4060","exact_mass":"357.1576","inchikey":"BZHZHBJDEXREKK-KRWDZBQOSA-N","smiles":"COC1=CC=C(C=C1)C[C@@H](C(=O)CC2=CC(=C(C=C2)OC)OC)NC=O","cluster_id":7286,"node_id":4996,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H23NO5/c1-24-16-7-4-14(5-8-16)10-17(21-13-22)18(23)11-15-6-9-19(25-2)20(12-15)26-3/h4-9,12-13,17H,10-11H2,1-3H3,(H,21,22)/t17-/m0/s1","m_plus_h":"358.1649","m_plus_na":"380.1468","origin_reference":{"doi":"10.1021/acs.orglett.7b02238","pmid":28837349,"authors":"Huang, Li-Hong; Xu, Meng-Yang; Li, Hou-Jin; Li, Jin-Qian; Chen, Yan-Xiu; Ma, Wen-Zhe; Li, Yi-Ping; Xu, Jun; Yang, De-Po; Lan, Wen-Jian","title":"Amino Acid-Directed Strategy for Inducing the Marine-Derived Fungus Scedosporium apiospermum F41-1 to Maximize Alkaloid Diversity","journal":"Organic Letters","year":2017,"volume":"19","issue":"18","pages":"4888-4891"},"origin_organism":{"id":8290,"type":"Fungus","genus":"Scedosporium","species":"apiospermum F41-1","taxon":{"id":887,"name":"Scedosporium","rank":"genus","taxon_db":"mycobank","external_id":"9794","ncbi_id":41687,"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":880,"name":"Microascales","rank":"order","taxon_db":"mycobank","external_id":"90484","ncbi_id":5592},{"id":881,"name":"Microascaceae","rank":"family","taxon_db":"mycobank","external_id":"81001","ncbi_id":5593}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.7b02238","structure_smiles":"COC1=CC=C(C=C1)C[C@@H](C(=O)CC2=CC(=C(C=C2)OC)OC)NC=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0016916"}],"classyfire":{"class":null,"smiles":"COC1=CC=C(C[C@H](N=CO)C(=O)CC2=CC(OC)=C(OC)C=C2)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=BZHZHBJDEXREKK-KRWDZBQOSA-N","subclass":null,"ancestors":["Alkyl aryl ethers","Amphetamines and derivatives","Anisoles","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Chemical entities","Dimethoxybenzenes","Ethers","Hydrocarbon derivatives","Ketones","Lignans, neolignans and related compounds","Methoxybenzenes","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenethylamines","Phenol ethers","Phenoxy compounds","Propargyl-type 1,3-dipolar organic 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","O-dimethoxybenzene","Dimethoxybenzene","Amphetamine or derivatives","Phenoxy compound","Methoxybenzene","Phenol ether","Anisole","Alkyl aryl ether","Benzenoid","Monocyclic benzene moiety","Ketone","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Ether","Carboximidic acid derivative","Carboximidic acid","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","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/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/C0000188","name":"Amphetamines and derivatives","chemont_id":"CHEMONTID:0000188","description":"Organic compounds containing or derived from 1-phenylpropan-2-amine."},{"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/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group)."},{"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."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dimethoxybenzene (CHEBI:51681)","amphetamines (CHEBI:35338)","benzenes (CHEBI:22712)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","ketone (CHEBI:17087)","dipolar compound (CHEBI:51151)","carboximidic acid (CHEBI:48378)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","phenylpropanoid (CHEBI:26004)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","primary amine (CHEBI:32877)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","carbonyl compound (CHEBI:36586)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":[]}}