{"id":7788,"npaid":"NPA007788","original_name":"3,8,10-trihydroxy-4-methoxy-6-methylbenzocoumarin","mol_formula":"C15H12O6","mol_weight":"288.2550","exact_mass":"288.0634","inchikey":"CIMZDMAGWOADKL-UHFFFAOYSA-N","smiles":"CC1=C2C=C(C=C(C2=C3C(=C1)C(=C(C(=O)O3)O)OC)O)O","cluster_id":11,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H12O6/c1-6-3-9-13(21-15(19)12(18)14(9)20-2)11-8(6)4-7(16)5-10(11)17/h3-5,16-18H,1-2H3","m_plus_h":"289.0707","m_plus_na":"311.0526","origin_reference":{"doi":"10.1002/cbdv.201400279","pmid":26172329,"authors":"Jiao, Yang; Li, Gang; Wang, Hai-Ying; Liu, Jing; Li, Xiao-Bin; Zhang, Lu-Lu; Zhao, Zun-Tian; Lou, Hong-Xiang","title":"New Metabolites from Endolichenic Fungus Pleosporales sp","journal":"Chemistry and Biodiversity","year":2015,"volume":"12","issue":"7","pages":"1095-1104"},"origin_organism":{"id":787,"type":"Fungus","genus":"Unknown","species":"sp. KC871044.1","taxon":{"id":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860,"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":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/cbdv.201400279","structure_smiles":"CC1=C2C=C(C=C(C2=C3C(=C1)C(=C(C(=O)O3)O)OC)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014406"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001640","name":"Naphthopyrans","chemont_id":"CHEMONTID:0001640","description":"Compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings."},"smiles":"COC1=C(O)C(=O)OC2=C1C=C(C)C1=C2C(O)=CC(O)=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=CIMZDMAGWOADKL-UHFFFAOYSA-N","subclass":null,"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Alkyl aryl ethers","Benzenoids","Benzopyrans","Chemical entities","Coumarins and derivatives","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Lactones","Naphthalenes","Naphthols and derivatives","Naphthopyrans","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Phenylpropanoids and polyketides","Polyols","Pyranones and derivatives","Pyrans","Vinylogous esters"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as naphthopyrans. These are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings.","substituents":["Naphthopyran","1-naphthol","2-naphthol","Coumarin","1-benzopyran","Naphthalene","Benzopyran","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Pyranone","Alkyl aryl ether","Benzenoid","Pyran","Heteroaromatic compound","Vinylogous ester","Lactone","Oxacycle","Polyol","Ether","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001640","name":"Naphthopyrans","chemont_id":"CHEMONTID:0001640","description":"Compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002441","name":"Naphthols and derivatives","chemont_id":"CHEMONTID:0002441","description":"Naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000145","name":"Coumarins and derivatives","chemont_id":"CHEMONTID:0000145","description":"Polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},{"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/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/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["naphthols (CHEBI:25392)","coumarins (CHEBI:23403)","1-benzopyran (CHEBI:38443)","pyranone (CHEBI:37963)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","organic aromatic compound (CHEBI:33659)","lactone (CHEBI:25000)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","organic heterotricyclic compound (CHEBI:26979)","organooxygen compound (CHEBI:36963)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","naphthalenes (CHEBI:25477)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","pyrans (CHEBI:26407)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Coumarins"]}}