{"id":17986,"npaid":"NPA017986","original_name":"1β,5α,6α,14-tetraacetoxy-9α-benzoyloxy-7β H-eudesman-2β,11-diol","mol_formula":"C30H40O12","mol_weight":"592.6380","exact_mass":"592.2520","inchikey":"XMGAZTZUZSAXSL-UKECEGMESA-N","smiles":"C[C@H]1C[C@H]([C@H]([C@]2([C@]1([C@H]([C@H](C[C@H]2OC(=O)C3=CC=CC=C3)C(C)(C)O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)O","cluster_id":5963,"node_id":4181,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H40O12/c1-16-13-23(35)26(40-19(4)33)29(15-38-17(2)31)24(41-27(36)21-11-9-8-10-12-21)14-22(28(6,7)37)25(39-18(3)32)30(16,29)42-20(5)34/h8-12,16,22-26,35,37H,13-15H2,1-7H3/t16-,22-,23+,24+,25-,26+,29-,30-/m0/s1","m_plus_h":"593.2593","m_plus_na":"615.2412","origin_reference":{"doi":"10.3390/md11082713","pmid":23917067,"authors":"Wu, Bin; Wu, Xiaodan; Sun, Min; Li, Minhui","title":"Two Novel Tyrosinase Inhibitory Sesquiterpenes Induced by CuCl2 from a Marine-Derived Fungus Pestalotiopsis sp. Z233","journal":"Marine Drugs","year":2013,"volume":"11","issue":"8","pages":"2713-2721"},"origin_organism":{"id":2946,"type":"Fungus","genus":"Pestalotiopsis","species":"sp. Z233","taxon":{"id":1041,"name":"Pestalotiopsis","rank":"genus","taxon_db":"mycobank","external_id":"9272","ncbi_id":37840,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":1035,"name":"Amphisphaeriales","rank":"order","taxon_db":"mycobank","external_id":"90458","ncbi_id":null},{"id":1036,"name":"Sporocadaceae","rank":"family","taxon_db":"mycobank","external_id":"81408","ncbi_id":1812776}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/md11082713","structure_smiles":"C[C@H]1C[C@H]([C@H]([C@]2([C@]1([C@H]([C@H](C[C@H]2OC(=O)C3=CC=CC=C3)C(C)(C)O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011988"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"[H][C@@]1(O)C[C@]([H])(C)[C@]2(OC(C)=O)[C@@]([H])(OC(C)=O)[C@]([H])(C[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@@]2(COC(C)=O)[C@]1([H])OC(C)=O)C(C)(C)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=XMGAZTZUZSAXSL-UKECEGMESA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002995","name":"Pentacarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002995","description":"Carboxylic acids containing exactly five carboxyl groups."},"ancestors":["Alcohols and polyols","Benzene and substituted derivatives","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Pentacarboxylic acids and derivatives","Prenol lipids","Secondary alcohols","Sesquiterpenoids","Tertiary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.","substituents":["Pentacarboxylic acid or derivatives","Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid","Sesquiterpenoid","Benzoate ester","Benzoic acid or derivatives","Benzoyl","Benzenoid","Monocyclic benzene moiety","Tertiary alcohol","Cyclic alcohol","Secondary alcohol","Carboxylic acid ester","Organic oxygen compound","Organooxygen compound","Alcohol","Carbonyl group","Hydrocarbon derivative","Organic oxide","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002995","name":"Pentacarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002995","description":"Carboxylic acids containing exactly five carboxyl groups."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000101","name":"Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids","chemont_id":"CHEMONTID:0000101","description":"Sesquiterpenoids with a structure based on the eudesmane skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001350","name":"Benzoic acid esters","chemont_id":"CHEMONTID:0001350","description":"Ester derivatives of benzoic acid."},{"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/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"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/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["eudesmane sesquiterpenoid (CHEBI:62508)","benzoate ester (CHEBI:36054)","carbonyl compound (CHEBI:36586)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","carboxylic ester (CHEBI:33308)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","organooxygen compound (CHEBI:36963)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","sesquiterpenoid (CHEBI:26658)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Eudesmane sesquiterpenoids (PR010319)","Cycloeudesmane sesquiterpenoids (PR010323)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Eudesmane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}