{"id":8247,"npaid":"NPA008247","original_name":"Astellolide G","mol_formula":"C24H28O8","mol_weight":"444.4800","exact_mass":"444.1784","inchikey":"RFTCCHRJHJWRKA-JDBUVZGPSA-N","smiles":"CC(=O)OC[C@@]1(C)CCC[C@]2(CO)C3=C(C[C@@H](OC(=O)C4=CC=C(O)C=C4)[C@@H]12)C(=O)OC3","cluster_id":318,"node_id":289,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H28O8/c1-14(26)31-13-23(2)8-3-9-24(12-25)18-11-30-22(29)17(18)10-19(20(23)24)32-21(28)15-4-6-16(27)7-5-15/h4-7,19-20,25,27H,3,8-13H2,1-2H3/t19-,20+,23-,24+/m1/s1","m_plus_h":"445.1857","m_plus_na":"467.1676","origin_reference":{"doi":"10.1002/cbdv.201400119","pmid":25766910,"authors":"Ren, Ren; Chen, Chao-Jun; Hu, Sha-Sha; Ge, Hui-Ming; Zhu, Wen-Yong; Tan, Ren-Xiang; Jiao, Rui-Hua","title":"Drimane sesquiterpenoids from the aspergillus oryzae QXPC-4","journal":"Chemistry and Biodiversity","year":2015,"volume":"12","issue":"3","pages":"371-379"},"origin_organism":{"id":359,"type":"Fungus","genus":"Aspergillus","species":"oryzae QXPC-4","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/cbdv.201400119","structure_smiles":"CC(=O)OC[C@@]1(C)CCC[C@]2(CO)C3=C(C[C@@H](OC(=O)C4=CC=C(O)C=C4)[C@@H]12)C(=O)OC3","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013893"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001634","name":"Naphthofurans","chemont_id":"CHEMONTID:0001634","description":"Compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings."},"smiles":"CC(=O)OCC1(C)CCCC2(CO)C1C(CC1=C2COC1=O)OC(=O)C1=CC=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=RFTCCHRJHJWRKA-UHFFFAOYSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Benzene and substituted derivatives","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Butenolides","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dihydrofurans","Enoate esters","Furanones","Hydrocarbon derivatives","Lactones","Naphthofurans","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Primary alcohols","Tricarboxylic acids and derivatives","p-Hydroxybenzoic acid alkyl esters","p-Hydroxybenzoic acid 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 naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings.","substituents":["Naphthofuran","P-hydroxybenzoic acid alkyl ester","P-hydroxybenzoic acid ester","Benzoate ester","Tricarboxylic acid or derivatives","Benzoic acid or derivatives","Benzoyl","1-hydroxy-2-unsubstituted benzenoid","Phenol","Benzenoid","2-furanone","Monocyclic benzene moiety","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Dihydrofuran","Lactone","Carboxylic acid ester","Oxacycle","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Carbonyl group","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001634","name":"Naphthofurans","chemont_id":"CHEMONTID:0001634","description":"Compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four 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/C0004702","name":"p-Hydroxybenzoic acid alkyl esters","chemont_id":"CHEMONTID:0004702","description":"Aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001986","name":"Tricarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001986","description":"Carboxylic acids containing exactly three carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"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/C0002223","name":"Butenolides","chemont_id":"CHEMONTID:0002223","description":"Dihydrofurans with a carbonyl group at the C2 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003626","name":"Enoate esters","chemont_id":"CHEMONTID:0003626","description":"An alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position."},{"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/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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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":["benzoate ester (CHEBI:36054)","carbonyl compound (CHEBI:36586)","phenols (CHEBI:33853)","butenolide (CHEBI:50523)","enoate ester (CHEBI:51702)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","naphthofuran (CHEBI:39270)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","dihydrofuran (CHEBI:51659)","furans (CHEBI:24129)","cyclic ketone (CHEBI:3992)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Drimane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}