{"id":16525,"npaid":"NPA016525","original_name":"Sterhirsutin J","mol_formula":"C28H32O7","mol_weight":"480.5570","exact_mass":"480.2148","inchikey":"PXLMNSODUBZTGS-URYCSHDVSA-N","smiles":"C=C1C(=O)C(OC(=O)C2=C(O)C(CC=C(C)C)=C(O)C=C2C)=C2C[C@H]3C[C@](C)(C(=O)O)C[C@H]3[C@]12C","cluster_id":3434,"node_id":2595,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H32O7/c1-13(2)7-8-17-20(29)9-14(3)21(23(17)31)25(32)35-24-18-10-16-11-27(5,26(33)34)12-19(16)28(18,6)15(4)22(24)30/h7,9,16,19,29,31H,4,8,10-12H2,1-3,5-6H3,(H,33,34)/t16-,19+,27-,28+/m0/s1","m_plus_h":"481.2221","m_plus_na":"503.2040","origin_reference":{"doi":"10.1021/acs.orglett.5b01356","pmid":26068271,"authors":"Qi, Qiu-Yue; Ren, Jin-Wei; Sun, Li-Wei; He, Lu-Wei; Bao, Li; Yue, Wei; Sun, Qin-Miao; Yao, Yi-Jian; Yin, Wen-Bing; Liu, Hong-Wei","title":"Stucturally Diverse Sesquiterpenes Produced by a Chinese Tibet Fungus Stereum hirsutum and Their Cytotoxic and Immunosuppressant Activities.","journal":"Organic Letters","year":2015,"volume":"17","issue":"12","pages":"3098-3101"},"origin_organism":{"id":138,"type":"Fungus","genus":"Stereum","species":"hirsutum","taxon":{"id":1494,"name":"Stereum","rank":"genus","taxon_db":"mycobank","external_id":"18596","ncbi_id":5644,"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":1488,"name":"Russulales","rank":"order","taxon_db":"mycobank","external_id":"90569","ncbi_id":452342},{"id":1492,"name":"Stereaceae","rank":"family","taxon_db":"mycobank","external_id":"81424","ncbi_id":103376}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.5b01356","structure_smiles":"C=C1C(=O)C(OC(=O)C2=C(O)C(CC=C(C)C)=C(O)C=C2C)=C2C[C@H]3C[C@](C)(C(=O)O)C[C@H]3[C@]12C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014267"}],"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":"CC(C)=CCC1=C(O)C=C(C)C(C(=O)OC2=C3CC4CC(C)(CC4C3(C)C(=C)C2=O)C(O)=O)=C1O","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=PXLMNSODUBZTGS-UHFFFAOYSA-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-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cresols","Cyclic ketones","Dicarboxylic acids and derivatives","Enol esters","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Ketones","Linear triquinanes","Lipids and lipid-like molecules","Meta cresols","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenols","Prenol lipids","Resorcinols","Salicylic acid and derivatives","Sesquiterpenoids","Toluenes","Triquinane sesquiterpenoids","Vinylogous acids","o-Hydroxybenzoic acid esters","p-Hydroxybenzoic acid 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 linear triquinanes. These are triquinane with a structure based on a [6.3.0.0^2,6] undecane carbon skeleton.","substituents":["Linear triquinane sesquiterpenoid","P-hydroxybenzoic acid ester","O-hydroxybenzoic acid ester","Dihydroxybenzoic acid","Salicylic acid or derivatives","Benzoate ester","Benzoic acid or derivatives","Resorcinol","M-cresol","Benzoyl","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Toluene","Phenol","Benzenoid","Dicarboxylic acid or derivatives","Monocyclic benzene moiety","Vinylogous acid","Enol ester","Cyclic ketone","Ketone","Carboxylic acid ester","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003583","name":"Linear triquinanes","chemont_id":"CHEMONTID:0003583","description":"Triquinane with a structure based on a [6.3.0.0^2,6] undecane carbon skeleton."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002004","name":"Triquinane sesquiterpenoids","chemont_id":"CHEMONTID:0002004","description":"Sesquiterpenoids with a structure based on the triquinane backbone."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004701","name":"p-Hydroxybenzoic acid esters","chemont_id":"CHEMONTID:0004701","description":"Benzoic acid esters where the benzene ring is para-substituted with a hydroxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004700","name":"o-Hydroxybenzoic acid esters","chemont_id":"CHEMONTID:0004700","description":"Benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000487","name":"Salicylic acid and derivatives","chemont_id":"CHEMONTID:0000487","description":"Compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000137","name":"Resorcinols","chemont_id":"CHEMONTID:0000137","description":"Compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001273","name":"Meta cresols","chemont_id":"CHEMONTID:0001273","description":"Aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively."},{"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/C0001091","name":"Toluenes","chemont_id":"CHEMONTID:0001091","description":"Compounds containing a benzene ring which bears a methane group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"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/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002354","name":"Enol esters","chemont_id":"CHEMONTID:0002354","description":"Ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl group."},{"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/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/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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzoate ester (CHEBI:36054)","carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","resorcinols (CHEBI:33572)","hydroxytoluene (CHEBI:24751)","toluenes (CHEBI:27024)","phenols (CHEBI:33853)","dicarboxylic acid (CHEBI:35692)","enone (CHEBI:51689)","enol (CHEBI:33823)","ester (CHEBI:35701)","cyclic ketone (CHEBI:3992)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","hydroxybenzoic acid (CHEBI:24676)","benzenediols (CHEBI:33570)","methoxybenzene (CHEBI:51683)","organooxygen compound (CHEBI:36963)","carboxylic ester (CHEBI:33308)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ketone (CHEBI:17087)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","C15 isoprenoids (sesquiterpenes) (PR0103)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Hirsutane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}