{"id":15686,"npaid":"NPA015686","original_name":"Caruilignan D","mol_formula":"C14H16O6","mol_weight":"280.2760","exact_mass":"280.0947","inchikey":"AUXYOVQIZNPKSO-RVBZMBCESA-N","smiles":"COC1=CC(=CC(=C1O)OC)[C@H]2[C@H]3COC(=O)[C@H]3CO2","cluster_id":5443,"node_id":3871,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H16O6/c1-17-10-3-7(4-11(18-2)12(10)15)13-8-5-20-14(16)9(8)6-19-13/h3-4,8-9,13,15H,5-6H2,1-2H3/t8-,9-,13-/m0/s1","m_plus_h":"281.1020","m_plus_na":"303.0839","origin_reference":{"doi":"10.1021/np020301h","pmid":12502330,"authors":"Quang, Dang Ngoc; Hashimoto, Toshihiro; Tanaka, Masami; Baumgartner, Manuela; Stadler, Marc; Asakawa, Yoshinori","title":"Chemical Constituents of the Ascomycete Daldinia concentrica","journal":"Journal of Natural Products","year":2002,"volume":"65","issue":"12","pages":"1869-1874"},"origin_organism":{"id":62,"type":"Fungus","genus":"Daldinia","species":"concentrica","taxon":{"id":996,"name":"Daldinia","rank":"genus","taxon_db":"mycobank","external_id":"1408","ncbi_id":42360,"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":993,"name":"Xylariales","rank":"order","taxon_db":"mycobank","external_id":"90505","ncbi_id":37989},{"id":994,"name":"Hypoxylaceae","rank":"family","taxon_db":"mycobank","external_id":"81885","ncbi_id":2033035}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np020301h","structure_smiles":"COC1=CC(=CC(=C1O)OC)[C@H]2[C@H]3COC(=O)[C@H]3CO2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004460"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001510","name":"Lignan lactones","chemont_id":"CHEMONTID:0001510","description":"Lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others."},"smiles":"COC1=CC(=CC(OC)=C1O)[C@@H]1OC[C@H]2[C@@H]1COC2=O","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=AUXYOVQIZNPKSO-RVBZMBCESA-N","subclass":null,"ancestors":["Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dimethoxybenzenes","Ethers","Furanoid lignans","Furofuran lignans","Furofurans","Gamma butyrolactones","Hydrocarbon derivatives","Lactones","Lignan lactones","Lignans, neolignans and related compounds","Methoxybenzenes","Methoxyphenols","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxolanes","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 lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others.","substituents":["Lignan lactone","Furanoid lignan","Furofuran lignan skeleton","Methoxyphenol","Dimethoxybenzene","M-dimethoxybenzene","Phenoxy compound","Furofuran","Phenol ether","Anisole","Methoxybenzene","Phenol","Alkyl aryl ether","Benzenoid","Gamma butyrolactone","Monocyclic benzene moiety","Oxolane","Carboxylic acid ester","Lactone","Carboxylic acid derivative","Oxacycle","Dialkyl ether","Ether","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Organic oxide","Hydrocarbon derivative","Carbonyl group","Organooxygen compound","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001510","name":"Lignan lactones","chemont_id":"CHEMONTID:0001510","description":"Lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others."},"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/C0000190","name":"Methoxyphenols","chemont_id":"CHEMONTID:0000190","description":"Compounds containing a methoxy group attached to the benzene ring of a phenol moiety."},{"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/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/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/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/C0001245","name":"Gamma butyrolactones","chemont_id":"CHEMONTID:0001245","description":"Compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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."},{"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)","methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","dimethoxybenzene (CHEBI:51681)","benzenes (CHEBI:22712)","furofuran (CHEBI:47790)","aromatic ether (CHEBI:35618)","gamma-lactone (CHEBI:37581)","oxolanes (CHEBI:26912)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","lactone (CHEBI:25000)","chemical entity (CHEBI:24431)","phenylpropanoid (CHEBI:26004)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Furofuranoid lignans"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Lignans"]}}