{"id":7796,"npaid":"NPA007796","original_name":"Cochlearoid A","mol_formula":"C40H48O8","mol_weight":"656.8160","exact_mass":"656.3349","inchikey":"FENJYNMETQOACE-ALVDNQAZSA-N","smiles":"CC(=CCC/C(=C/CC/C(=C/CC1=C2C(=CC(=C1)O)C3=C(C=CC4=C3[C@@]5(O2)C[C@@](O4)(CC[C@H]5C(=C)C)C(=O)OC)O)/COC(=O)C)/C)C","cluster_id":3436,"node_id":2597,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C40H48O8/c1-24(2)10-8-11-26(5)12-9-13-28(22-46-27(6)41)14-15-29-20-30(42)21-31-35-33(43)16-17-34-36(35)40(48-37(29)31)23-39(47-34,38(44)45-7)19-18-32(40)25(3)4/h10,12,14,16-17,20-21,32,42-43H,3,8-9,11,13,15,18-19,22-23H2,1-2,4-7H3/b26-12+,28-14-/t32-,39-,40+/m0/s1","m_plus_h":"657.3422","m_plus_na":"679.3241","origin_reference":{"doi":"10.1021/acs.orglett.5b01353","pmid":26024438,"authors":"Zhou, Feng-Jiao; Nian, Yin; Yan, Yongming; Gong, Ye; Luo, Qi; Zhang, Yu; Hou, Bo; Zuo, Zhi-Li; Wang, Shu-Mei; Jiang, He-Hai; Yang, Jian; Cheng, Yong-Xian","title":"Two New Classes of T-Type Calcium Channel Inhibitors with New Chemical Scaffolds from Ganoderma cochlear","journal":"Organic Letters","year":2015,"volume":"17","issue":"12","pages":"3082-3085"},"origin_organism":{"id":879,"type":"Fungus","genus":"Ganoderma","species":"cochlear","taxon":{"id":1515,"name":"Ganoderma","rank":"genus","taxon_db":"mycobank","external_id":"17639","ncbi_id":5314,"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},{"id":1512,"name":"Ganodermataceae","rank":"family","taxon_db":"mycobank","external_id":"80782","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.5b01353","structure_smiles":"CC(=CCC/C(=C/CC/C(=C/CC1=C2C(=CC(=C1)O)C3=C(C=CC4=C3[C@@]5(O2)C[C@@](O4)(CC[C@H]5C(=C)C)C(=O)OC)O)/COC(=O)C)/C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014207"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"[H]\\C(CC\\C(COC(C)=O)=C(/[H])CC1=CC(O)=CC2=C1O[C@]13C[C@](CC[C@@]1([H])C(C)=C)(OC1=C3C2=C(O)C=C1)C(=O)OC)=C(\\C)CCC=C(C)C","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=FENJYNMETQOACE-ALVDNQAZSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","2-benzopyrans","Alkyl aryl ethers","Benzenoids","Benzopyrans","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dibenzopyrans","Dicarboxylic acids and derivatives","Ethers","Fatty Acyls","Fatty alcohol esters","Hydrocarbon derivatives","Lipids and lipid-like molecules","Methyl esters","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Prenol lipids","Sesquiterpenoids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.","substituents":["Farsesane sesquiterpenoid","Sesquiterpenoid","Dibenzopyran","Fatty alcohol ester","2-benzopyran","1-benzopyran","Benzopyran","Chromane","1-hydroxy-2-unsubstituted benzenoid","Alkyl aryl ether","Benzenoid","Dicarboxylic acid or derivatives","Methyl ester","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Ether","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002817","name":"Dibenzopyrans","chemont_id":"CHEMONTID:0002817","description":"Organic heterocyclic compounds with a structure containing a dibenzopyran moiety, made up of two benzene rings fused to a central pyran ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001722","name":"Fatty alcohol esters","chemont_id":"CHEMONTID:0001722","description":"Ester derivatives of a fatty alcohol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003411","name":"2-benzopyrans","chemont_id":"CHEMONTID:0003411","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 2-position."},{"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/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl 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/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."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dibenzopyran (CHEBI:39203)","carboxylic ester (CHEBI:33308)","2-benzopyran (CHEBI:38444)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","dicarboxylic acid (CHEBI:35692)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","benzenoid aromatic compound (CHEBI:33836)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acyls (FA)","Dicarboxylic acids (FA0117)","C15 isoprenoids (sesquiterpenes) (PR0103)","Benzopyranoids (PK1311)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Merosesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}