{"id":27036,"npaid":"NPA027036","original_name":"Tenllone I","mol_formula":"C25H28O6","mol_weight":"424.4930","exact_mass":"424.1886","inchikey":"REUMTLWYRYSHJD-LJQANCHMSA-N","smiles":"CC(C)=CCC1=C2C(=O)C3=C(OCC2=C(O)C=C1)C(C)=CC1=C3O[C@@H](C(C)(C)O)CO1","cluster_id":7289,"node_id":365,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H28O6/c1-13(2)6-7-15-8-9-17(26)16-11-30-23-14(3)10-18-24(21(23)22(27)20(15)16)31-19(12-29-18)25(4,5)28/h6,8-10,19,26,28H,7,11-12H2,1-5H3/t19-/m1/s1","m_plus_h":"425.1959","m_plus_na":"447.1778","origin_reference":{"doi":"10.1016/j.fitote.2019.104260","pmid":31284016,"authors":"Liu; Chen, Yuchan; Li, Haohua; Li; Tan; Liu, Zhaoming; Li, Dongli; Liu, Hongxin; Zhang, Weimin","title":"Four new metabolites from the endophytic fungus Diaporthe lithocarpus A740","journal":"Fitoterapia","year":2019,"volume":"137","issue":null,"pages":null},"origin_organism":{"id":9625,"type":"Fungus","genus":"Diaporthe","species":"lithocarpus A740","taxon":{"id":1088,"name":"Diaporthe","rank":"genus","taxon_db":"mycobank","external_id":"1497","ncbi_id":36922,"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":1074,"name":"Diaporthales","rank":"order","taxon_db":"mycobank","external_id":"90468","ncbi_id":5114},{"id":1087,"name":"Diaporthaceae","rank":"family","taxon_db":"mycobank","external_id":"80691","ncbi_id":767018}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.fitote.2019.104260","structure_smiles":"CC(C)=CCC1=C2C(=O)C3=C(OCC2=C(O)C=C1)C(C)=CC1=C3O[C@@H](C(C)(C)O)CO1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0020056"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001910","name":"Benzoxepines","chemont_id":"CHEMONTID:0001910","description":"Organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom)."},"smiles":"CC(C)=CCC1=C2C(COC3=C(C4=C(OC[C@@H](O4)C(C)(C)O)C=C3C)C2=O)=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=REUMTLWYRYSHJD-LJQANCHMSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001988","name":"Dibenzoxepines","chemont_id":"CHEMONTID:0001988","description":"Compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Alkyl aryl ethers","Aryl ketones","Benzenoids","Benzo-1,4-dioxanes","Benzodioxanes","Benzoxepines","Carbonyl compounds","Chemical entities","Dibenzoxepines","Dioxins","Ethers","Hydrocarbon derivatives","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Para dioxins","Phenols","Tertiary alcohols"],"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 dibenzoxepines. These are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring.","substituents":["Dibenzoxepine","Benzodioxane","Benzo-1,4-dioxane","Aryl ketone","1-hydroxy-2-unsubstituted benzenoid","Alkyl aryl ether","Benzenoid","Para-dioxin","Tertiary alcohol","Ketone","Oxacycle","Ether","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001988","name":"Dibenzoxepines","chemont_id":"CHEMONTID:0001988","description":"Compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002702","name":"Benzo-1,4-dioxanes","chemont_id":"CHEMONTID:0002702","description":"Heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"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/C0001386","name":"Para dioxins","chemont_id":"CHEMONTID:0001386","description":"Compounds containing a para dioxin moiety, which consists of an unsaturated six-member ring with two oxygen atoms at positions 1 and 4, as well as two CC double bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"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":["benzodioxine (CHEBI:64096)","aromatic ketone (CHEBI:76224)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","oxacycle (CHEBI:38104)","tertiary alcohol (CHEBI:26878)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","dibenzooxazepine (CHEBI:53802)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","ether (CHEBI:25698)","benzenoid aromatic compound (CHEBI:33836)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}