{"id":32793,"npaid":"NPA032793","original_name":"Orevactaene","mol_formula":"C34H44O10","mol_weight":"612.7160","exact_mass":"612.2934","inchikey":"GDSQFNQIWJCATH-KOJBUPTRSA-N","smiles":"CCC(C)CC(C)/C=C(/C=C(C)/C=C/C=C/C=C/C=C/C=C/C1=CC2=C(C(=O)O1)[C@H](O)[C@@H](O)[C@H]([C@H](O)C(O)CO)O2)C(=O)O","cluster_id":null,"node_id":null,"has_exclusions":true,"synonyms":[],"inchi":"InChI=1S/C34H44O10/c1-5-21(2)16-23(4)18-24(33(40)41)17-22(3)14-12-10-8-6-7-9-11-13-15-25-19-27-28(34(42)43-25)30(38)31(39)32(44-27)29(37)26(36)20-35/h6-15,17-19,21,23,26,29-32,35-39H,5,16,20H2,1-4H3,(H,40,41)/b7-6+,10-8+,11-9+,14-12+,15-13+,22-17+,24-18-/t21?,23?,26?,29-,30+,31-,32+/m1/s1","m_plus_h":"613.3007","m_plus_na":"635.2826","origin_reference":{"doi":"10.1016/S0960-894X(97)00407-1","pmid":null,"authors":"Shu, Yue-Zhong; Ye, Qingmei; Li, Hui; Kadow, Kathleen F.; Hussain, Raouf A.; Huang, Stella; Gustavson, Donald R.; Lowe, Susan E.; Chang, Li-Ping; Pirnik, Dolores M.; Kodukula, Krishna","title":"Orevactaene,1 a novel binding inhibitor of HIV-1 rev protein to rev response element (RRE) from Epicoccum nigrum WC47880","journal":"Bioorganic and Medicinal Chemistry Letters","year":1997,"volume":"7","issue":"17","pages":"2295-2298"},"origin_organism":{"id":10631,"type":"Fungus","genus":"Epicoccum","species":"nigrum WC47880","taxon":{"id":699,"name":"Epicoccum","rank":"genus","taxon_db":"mycobank","external_id":"8188","ncbi_id":104397,"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":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860},{"id":697,"name":"Didymellaceae","rank":"family","taxon_db":"mycobank","external_id":"508292","ncbi_id":683158}]}},"syntheses":[],"reassignments":[{"reference_doi":"10.1021/jo0201777","structure_smiles":"CCC(C)CC(C)/C=C(/C=C(C)/C=C/C=C/C=C/C=C/C=C/C1=CC2=C(C(=O)O1)[C@H](O)[C@@H](O)[C@H]([C@H](O)C(O)CO)O2)C(=O)O"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1016/S0960-894X(97)00407-1","structure_smiles":"CCC(C)CC(C)/C=C(/C=C(C)/C=C/C=C/C=C/C=C/C=C/C1=CC2=C(C(=O)O1)[C@H](O)[C@@H](O)[C@H](C(O)C(O)CO)O2)C(=O)O","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/jo0201777","structure_smiles":"CCC(C)CC(C)/C=C(/C=C(C)/C=C/C=C/C=C/C=C/C=C/C1=CC2=C(C(=O)O1)[C@H](O)[C@@H](O)[C@H]([C@H](O)C(O)CO)O2)C(=O)O","is_reassignment":true,"version":2}],"exclusions":[{"exclusion_type":"Reassigned to another compound","reference_doi":"10.1002/anie.201702189","revised_compound_id":24612}],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0282213"}],"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":"CCC(C)CC(C)\\C=C(\\C=C(/C)\\C=C\\C=C\\C=C\\C=C\\C=C\\C1=CC2=C([C@H](O)[C@@H](O)[C@@H](O2)C(O)C(O)CO)C(=O)O1)/C(O)=O","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=GDSQFNQIWJCATH-PHOXTJPWSA-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":["Alcohols and polyols","Alkyl aryl ethers","Aromatic monoterpenoids","Bicyclic monoterpenoids","Branched fatty acids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Ethers","Fatty Acyls","Fatty acids and conjugates","Heteroaromatic compounds","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy fatty acids","Lactones","Lipids and lipid-like molecules","Long-chain fatty acids","Methyl-branched fatty acids","Monocarboxylic acids and derivatives","Monoterpenoids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Polyols","Prenol lipids","Primary alcohols","Pyranones and derivatives","Pyrans","Secondary alcohols","Terpene lactones","Unsaturated fatty acids","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 terpene lactones. These are prenol lipids containing a lactone ring.","substituents":["Terpene lactone","Long-chain fatty acid","Monoterpenoid","Aromatic monoterpenoid","Bicyclic monoterpenoid","Alkyl aryl ether","Hydroxy fatty acid","Pyranone","Branched fatty acid","Methyl-branched fatty acid","Heterocyclic fatty acid","Unsaturated fatty acid","Pyran","Fatty acid","Fatty acyl","Heteroaromatic compound","Vinylogous ester","Secondary alcohol","Lactone","Oxacycle","Carboxylic acid derivative","Carboxylic acid","Ether","Organoheterocyclic compound","Polyol","Monocarboxylic acid or derivatives","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Alcohol","Organooxygen compound","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001283","name":"Terpene lactones","chemont_id":"CHEMONTID:0001283","description":"Prenol lipids containing a lactone ring."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002949","name":"Long-chain fatty acids","chemont_id":"CHEMONTID:0002949","description":"Fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000051","name":"Aromatic monoterpenoids","chemont_id":"CHEMONTID:0000051","description":"Monoterpenoids containing at least one aromatic ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001564","name":"Bicyclic monoterpenoids","chemont_id":"CHEMONTID:0001564","description":"Monoterpenoids containing exactly 2 rings, which are fused to each other."},{"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/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/C0001989","name":"Heterocyclic fatty acids","chemont_id":"CHEMONTID:0001989","description":"Fatty acids containing a heterocyclic attached to the acyl chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003544","name":"Methyl-branched fatty acids","chemont_id":"CHEMONTID:0003544","description":"Fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000339","name":"Unsaturated fatty acids","chemont_id":"CHEMONTID:0000339","description":"Fatty acids with a chain that contains at least one CC double bond."},{"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/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["long-chain fatty acid (CHEBI:15904)","monoterpenoid (CHEBI:25409)","aromatic ether (CHEBI:35618)","pyranone (CHEBI:37963)","heterocyclic fatty acid (CHEBI:48847)","hydroxy fatty acid (CHEBI:24654)","methyl-branched fatty acid (CHEBI:62499)","unsaturated fatty acid (CHEBI:27208)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","organic aromatic compound (CHEBI:33659)","lactone (CHEBI:25000)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","polyol (CHEBI:26191)","carboxylic acid (CHEBI:33575)","monocarboxylic acid (CHEBI:25384)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","terpene lactone (CHEBI:37668)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","ether lipid (CHEBI:64611)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","organic heterocyclic compound (CHEBI:24532)","pyrans (CHEBI:26407)","branched-chain fatty acid (CHEBI:35819)","organic acid (CHEBI:64709)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acids and Conjugates (FA01)","C10 isoprenoids (monoterpenes) (PR0102)","Bicyclic monoterpenoids (PR010212)","Heterocyclic fatty acids (FA0115)","Hydroxy fatty acids (FA0105)","Branched fatty acids (FA0102)","Unsaturated fatty acids (FA0103)","Fatty Acyls (FA)","Prenol Lipids (PR)"]}}