{"id":15958,"npaid":"NPA015958","original_name":"Daldinol","mol_formula":"C22H18O4","mol_weight":"346.3820","exact_mass":"346.1205","inchikey":"PJIHOMLREDSYPG-UHFFFAOYSA-N","smiles":"COC1=CC=CC2=C(C=CC(=C21)O)C3=C4C=CC=C(C4=C(C=C3)O)OC","cluster_id":1814,"node_id":1469,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H18O4/c1-25-19-7-3-5-15-13(9-11-17(23)21(15)19)14-10-12-18(24)22-16(14)6-4-8-20(22)26-2/h3-12,23-24H,1-2H3","m_plus_h":"347.1278","m_plus_na":"369.1097","origin_reference":{"doi":"10.24496/tennenyuki.37.0_409","pmid":null,"authors":"橋本敏弘; 安田明世; 高岡茂; 菅由紀子; 浅川義範","title":"P-24 5 種の子嚢菌類に含まれる新規 Cytochalasin 類, Azaphilone 類および芳香族化合物の構造 (ポスター発表の部)","journal":"Tennen Yuki Kagobutsu Toronkai Koen Yoshishu","year":1995,"volume":null,"issue":null,"pages":"409-414"},"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":"10.24496/tennenyuki.37.0_409","structure_smiles":"COC1=CC=CC2=C(C=CC(=C21)O)C3=C4C=CC=C(C4=C(C=C3)O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0075262"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"COC1=CC=CC2=C(C=CC(O)=C12)C1=C2C=CC=C(OC)C2=C(O)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=PJIHOMLREDSYPG-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000325","name":"Biphenols","chemont_id":"CHEMONTID:0000325","description":"Organic compounds containing two phenol groups linked together by a C-C bond."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenoids","Biphenols","Chemical entities","Ethers","Hydrocarbon derivatives","Naphthalenes","Naphthols and derivatives","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Phenol ethers","Phenols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond.","substituents":["Biphenol","1-naphthol","Naphthalene","Phenol ether","Anisole","1-hydroxy-2-unsubstituted benzenoid","Phenol","Alkyl aryl ether","Ether","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000325","name":"Biphenols","chemont_id":"CHEMONTID:0000325","description":"Organic compounds containing two phenol groups linked together by a C-C bond."},"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/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/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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["naphthols (CHEBI:25392)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","organic molecule (CHEBI:72695)","hydroxybiphenyls (CHEBI:24681)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","naphthalenes (CHEBI:25477)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","benzenes (CHEBI:22712)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Bisnaphthalenes"],"pathway_results":["Polyketides"],"superclass_results":["Naphthalenes"]}}