{"id":1372,"npaid":"NPA001372","original_name":"Brevione B","mol_formula":"C27H36O4","mol_weight":"424.5810","exact_mass":"424.2614","inchikey":"BYXZSSYEJYOJRF-PCWYVQTFSA-N","smiles":"CC1=CC[C@H]2[C@@]3(CCC(=O)C([C@H]3CC[C@@]2([C@@]14CC5=C(O4)C(=C(OC5=O)C)C)C)(C)C)C","cluster_id":375,"node_id":339,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H36O4/c1-15-8-9-20-25(6)12-11-21(28)24(4,5)19(25)10-13-26(20,7)27(15)14-18-22(31-27)16(2)17(3)30-23(18)29/h8,19-20H,9-14H2,1-7H3/t19-,20+,25-,26+,27-/m1/s1","m_plus_h":"425.2687","m_plus_na":"447.2506","origin_reference":{"doi":"10.1021/jo0011078","pmid":11149849,"authors":"Macias; Varela; Simonet; Cutler; Dugan; Hill","title":"Novel bioactive breviane spiroditerpenoids from Penicillium brevicompactum Dierckx","journal":"Journal of Organic Chemistry","year":2000,"volume":"65","issue":"26","pages":"9039-9046"},"origin_organism":{"id":830,"type":"Fungus","genus":"Penicillium","species":"brevicompactum Dierckx","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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":"10.1021/jo0011078","structure_smiles":"CC1=CC[C@H]2[C@@]3(CCC(=O)C([C@H]3CC[C@@]2([C@@]14CC5=C(O4)C(=C(OC5=O)C)C)C)(C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003589"}],"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":"CC1=C(C)C2=C(C[C@@]3(O2)C(C)=CC[C@H]2[C@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]32C)C(=O)O1","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=BYXZSSYEJYOJRF-PCWYVQTFSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001283","name":"Terpene lactones","chemont_id":"CHEMONTID:0001283","description":"Prenol lipids containing a lactone ring."},"ancestors":["Alkyl aryl ethers","Benzenoids","Carbonyl compounds","Chemical entities","Cyclic ketones","Diterpene lactones","Diterpenoids","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Isocopalane and spongiane diterpenoids","Ketones","Lactones","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenanthrenes and derivatives","Prenol lipids","Pyranones and derivatives","Pyrans","Terpene lactones","Vinylogous esters"],"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 diterpene lactones. These are diterpenoids containing a lactone moiety.","substituents":["Diterpene lactone","Diterpenoid","Spongiane diterpenoid","Phenanthrene","Alkyl aryl ether","Pyranone","Pyran","Heteroaromatic compound","Vinylogous ester","Ketone","Cyclic ketone","Lactone","Ether","Oxacycle","Organoheterocyclic compound","Organic oxygen compound","Hydrocarbon derivative","Organic oxide","Carbonyl group","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001538","name":"Diterpene lactones","chemont_id":"CHEMONTID:0001538","description":"Diterpenoids containing a lactone moiety."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002550","name":"Isocopalane and spongiane diterpenoids","chemont_id":"CHEMONTID:0002550","description":"Diterpenoids with a structure based on the isocopalane  (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000025","name":"Phenanthrenes and derivatives","chemont_id":"CHEMONTID:0000025","description":"Polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene."},{"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/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/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"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":["diterpenoid (CHEBI:23849)","phenanthrenes (CHEBI:25961)","pyranone (CHEBI:37963)","aromatic ether (CHEBI:35618)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","organic aromatic compound (CHEBI:33659)","lactone (CHEBI:25000)","cyclic ketone (CHEBI:3992)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","diterpene lactone (CHEBI:49193)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","pyrans (CHEBI:26407)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","organic acid (CHEBI:64709)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","terpene lactone (CHEBI:37668)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Isocopalane and spongiane diterpenoids (PR010411)","C20 isoprenoids (diterpenes) (PR0104)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Breviane diterpenoids","Spriromeroterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids","Diterpenoids"]}}