{"id":18414,"npaid":"NPA018414","original_name":"4-hydroxysesamin","mol_formula":"C20H18O7","mol_weight":"370.3570","exact_mass":"370.1053","inchikey":"AWLJZFUREZNLGG-RXABKWRFSA-N","smiles":"C1[C@@H]2[C@H]([C@@H](O1)C3=CC4=C(C=C3)OCO4)C(O[C@H]2C5=CC6=C(C=C5)OCO6)O","cluster_id":2599,"node_id":2025,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H18O7/c21-20-17-12(18(27-20)10-1-3-13-15(5-10)25-8-23-13)7-22-19(17)11-2-4-14-16(6-11)26-9-24-14/h1-6,12,17-21H,7-9H2/t12-,17-,18+,19+,20?/m1/s1","m_plus_h":"371.1126","m_plus_na":"393.0945","origin_reference":{"doi":"10.1002/jccs.199500107","pmid":null,"authors":"Wu, De-Peng; Chiang, Hung-Cheh","title":"Constituents of Antrodia cinnamomea","journal":"Journal of the Chinese Chemical Society","year":1995,"volume":"42","issue":"5","pages":"797-800"},"origin_organism":{"id":999,"type":"Fungus","genus":"Taiwanofungus","species":"camphoratus","taxon":{"id":1577,"name":"Taiwanofungus","rank":"genus","taxon_db":"mycobank","external_id":"532851","ncbi_id":320360,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/jccs.199500107","structure_smiles":"C1[C@@H]2[C@H]([C@@H](O1)C3=CC4=C(C=C3)OCO4)C(O[C@H]2C5=CC6=C(C=C5)OCO6)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0156172"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003686","name":"Furanoid lignans","chemont_id":"CHEMONTID:0003686","description":"Lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units."},"smiles":"OC1O[C@H]([C@@H]2CO[C@H]([C@H]12)C1=CC2=C(OCO2)C=C1)C1=CC2=C(OCO2)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=AWLJZFUREZNLGG-RXABKWRFSA-N","subclass":null,"ancestors":["Acetals","Benzenoids","Benzodioxoles","Chemical entities","Dialkyl ethers","Ethers","Furanoid lignans","Furofuran lignans","Furofurans","Hemiacetals","Hydrocarbon derivatives","Lignans, neolignans and related compounds","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxolanes"],"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 furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.","substituents":["Furanoid lignan","Furofuran lignan skeleton","Benzodioxole","Furofuran","Benzenoid","Oxolane","Hemiacetal","Acetal","Dialkyl ether","Ether","Oxacycle","Organoheterocyclic compound","Hydrocarbon derivative","Organic oxygen compound","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003686","name":"Furanoid lignans","chemont_id":"CHEMONTID:0003686","description":"Lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001971","name":"Furofuran lignans","chemont_id":"CHEMONTID:0001971","description":"Lignans with a structure based on 1,4-diphenyl-hexahydrofuro[3,4-c]furan skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000296","name":"Benzodioxoles","chemont_id":"CHEMONTID:0000296","description":"Organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001816","name":"Furofurans","chemont_id":"CHEMONTID:0001816","description":"Organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001967","name":"Oxolanes","chemont_id":"CHEMONTID:0001967","description":"Organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001092","name":"Hemiacetals","chemont_id":"CHEMONTID:0001092","description":"Compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen )."},{"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/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/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["lignan (CHEBI:25036)","benzodioxoles (CHEBI:38298)","furofuran (CHEBI:47790)","benzenoid aromatic compound (CHEBI:33836)","oxolanes (CHEBI:26912)","hemiacetal (CHEBI:5653)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","acetal (CHEBI:59769)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","phenylpropanoid (CHEBI:26004)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Furofuranoid lignans"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Lignans"]}}