{"id":22761,"npaid":"NPA022761","original_name":"16-O-deacetylhelvolic acid 21,16-lactone","mol_formula":"C31H40O6","mol_weight":"508.6550","exact_mass":"508.2825","inchikey":"UJLGIFPRBONJKE-PREXDRGQSA-N","smiles":"C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]4[C@@]3(C[C@H]5C4=C(C(=O)O5)CCC=C(C)C)C)C)OC(=O)C","cluster_id":2300,"node_id":1819,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C31H40O6/c1-16(2)9-8-10-19-24-20-11-12-23-29(5)14-13-21(33)17(3)25(29)26(36-18(4)32)27(34)31(23,7)30(20,6)15-22(24)37-28(19)35/h9,13-14,17,20,22-23,25-26H,8,10-12,15H2,1-7H3/t17-,20+,22+,23+,25-,26+,29-,30+,31-/m1/s1","m_plus_h":"509.2898","m_plus_na":"531.2717","origin_reference":{"doi":"10.1021/acs.jnatprod.8b00382","pmid":30070829,"authors":"Kong, Fan-Dong; Huang, Xiao-Long; Ma, Qing-Yun; Xie, Qing-Yi; Wang, Pei; Chen, Peng-Wei; Zhou, Li-Man; Yuan, Jing-Zhe; Dai, Hao-Fu; Luo, Du-Qiang; Zhao, You-Xing","title":"Helvolic Acid Derivatives with Antibacterial Activities against Streptococcus agalactiae from the Marine-Derived Fungus Aspergillus fumigatus HNMF0047","journal":"Journal of Natural Products","year":2018,"volume":"81","issue":"8","pages":"1869-1876"},"origin_organism":{"id":7527,"type":"Fungus","genus":"Aspergillus","species":"fumigatus HNMF0047","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":"10.1021/acs.jnatprod.8b00382","structure_smiles":"C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]4[C@@]3(C[C@H]5C4=C(C(=O)O5)CCC=C(C)C)C)C)OC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0018515"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000258","name":"Steroids and steroid derivatives","chemont_id":"CHEMONTID:0000258","description":"Compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred."},"smiles":"[H][C@]12C[C@@]3(C)[C@@]([H])(CC[C@@]4([H])[C@@]5(C)C=CC(=O)[C@@]([H])(C)[C@]5([H])[C@]([H])(OC(C)=O)C(=O)[C@]34C)C1=C(CCC=C(C)C)C(=O)O2","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=UJLGIFPRBONJKE-PREXDRGQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001125","name":"Steroid lactones","chemont_id":"CHEMONTID:0001125","description":"Sterol lipids containing a lactone moiety linked to the steroid skeleton."},"ancestors":["3-oxo delta-1-steroids","3-oxo-5-alpha-steroids","3-oxosteroids","7-oxosteroids","Alpha,beta-unsaturated carboxylic esters","Alpha-acyloxy carbonyl compounds","Alpha-acyloxy ketones","Butenolides","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Delta-1-steroids","Dicarboxylic acids and derivatives","Dihydrofurans","Enoate esters","Furanones","Hydrocarbon derivatives","Ketones","Lactones","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxosteroids","Steroid esters","Steroid lactones","Steroids and steroid derivatives"],"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 steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.","substituents":["Steroid lactone","Steroid ester","3-oxo-5-alpha-steroid","7-oxosteroid","Oxosteroid","3-oxosteroid","3-oxo-delta-1-steroid","Delta-1-steroid","Cyclohexenone","Alpha-acyloxy ketone","Dicarboxylic acid or derivatives","2-furanone","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Dihydrofuran","Cyclic ketone","Lactone","Ketone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001125","name":"Steroid lactones","chemont_id":"CHEMONTID:0001125","description":"Sterol lipids containing a lactone moiety linked to the steroid skeleton."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001691","name":"Steroid esters","chemont_id":"CHEMONTID:0001691","description":"Compounds containing a steroid moiety which bears a carboxylic acid ester group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003244","name":"7-oxosteroids","chemont_id":"CHEMONTID:0003244","description":"Steroid derivatives carrying a C=O group at the 7-position of the steroid skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003245","name":"3-oxo-5-alpha-steroids","chemont_id":"CHEMONTID:0003245","description":"5-alpha-steroids carrying a C=O group at the 3-position of the steroid skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002972","name":"3-oxo delta-1-steroids","chemont_id":"CHEMONTID:0002972","description":"3-oxo steroids containing a double bond between positions 1 and 2."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002976","name":"Delta-1-steroids","chemont_id":"CHEMONTID:0002976","description":"Steroids containing a double bond between positions 1 and 2."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003420","name":"Alpha-acyloxy ketones","chemont_id":"CHEMONTID:0003420","description":"Ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom)."},{"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/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/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":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["steroid ester (CHEBI:47880)","7-oxo steroid (CHEBI:47789)","3-oxo steroid (CHEBI:47788)","3-oxo Delta(1)-steroid (CHEBI:20156)","steroid (CHEBI:35341)","cyclohexenones (CHEBI:48953)","ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","lignan (CHEBI:25036)","dicarboxylic acid (CHEBI:35692)","butenolide (CHEBI:50523)","enoate ester (CHEBI:51702)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","steroid lactone (CHEBI:26766)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","oxo steroid (CHEBI:35789)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","cyclic ketone (CHEBI:3992)","organic heterocyclic compound (CHEBI:24532)","dihydrofuran (CHEBI:51659)","furans (CHEBI:24129)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Steryl esters (ST0102)","Sterol Lipids (ST)","Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["Dammarane and Protostane triterpenoids","Fusidane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}