{"id":4973,"npaid":"NPA004973","original_name":"Melledonol","mol_formula":"C23H30O8","mol_weight":"434.4850","exact_mass":"434.1941","inchikey":"VWIPRLLXWTUBOM-GLHKQHFESA-N","smiles":"CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@@]4([C@@H]3[C@H](C(C4)(C)C)O)O)CO)O)C)O)O","cluster_id":863,"node_id":747,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H30O8/c1-11-5-13(25)6-14(26)16(11)19(28)31-15-8-21(4)17-18(27)20(2,3)10-22(17,29)7-12(9-24)23(15,21)30/h5-7,15,17-18,24-27,29-30H,8-10H2,1-4H3/t15-,17-,18-,21-,22-,23+/m1/s1","m_plus_h":"435.2014","m_plus_na":"457.1833","origin_reference":{"doi":"10.1016/s0040-4039(00)95035-4","pmid":null,"authors":"Donnelly, Dervilla M. X.; Coveney, Donal J.; Polonsky, Judith","title":"MELLEDONAL AND MELLEDONOL, SESQUITERPENE ESTERS FROM ARMILLARIA MELLEA","journal":"Tetrahedron Letters","year":1985,"volume":"26","issue":"43","pages":"5343-5344"},"origin_organism":{"id":977,"type":"Fungus","genus":"Armillaria","species":"mellea","taxon":{"id":1401,"name":"Armillaria","rank":"genus","taxon_db":"mycobank","external_id":"17098","ncbi_id":47424,"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":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1400,"name":"Physalacriaceae","rank":"family","taxon_db":"mycobank","external_id":"81165","ncbi_id":862241}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0040-4039(00)95035-4","structure_smiles":"CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@@]4([C@@H]3[C@H](C(C4)(C)C)O)O)CO)O)C)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0174008"}],"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":"[H][C@]1(C[C@]2(C)[C@@]3([H])[C@@]([H])(O)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O)OC(=O)C1=C(O)C=C(O)C=C1C","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=VWIPRLLXWTUBOM-GLHKQHFESA-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","Alcohols and polyols","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cresols","Cyclic alcohols and derivatives","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Illudanes and illudins","Lipids and lipid-like molecules","Melleolides and analogues","Meta cresols","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenols","Polyols","Prenol lipids","Primary alcohols","Resorcinols","Salicylic acid and derivatives","Secondary alcohols","Sesquiterpenoids","Tertiary alcohols","Toluenes","Vinylogous acids","o-Hydroxybenzoic acid esters","p-Hydroxybenzoic acid alkyl 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 melleolides and analogues. These are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety.","substituents":["Melleolide-skeleton","P-hydroxybenzoic acid alkyl ester","P-hydroxybenzoic acid ester","O-hydroxybenzoic acid ester","Dihydroxybenzoic acid","Benzoate ester","Salicylic acid or derivatives","Benzoic acid or derivatives","M-cresol","Resorcinol","Benzoyl","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Toluene","Benzenoid","Monocyclic benzene moiety","Cyclic alcohol","Vinylogous acid","Tertiary alcohol","Secondary alcohol","Carboxylic acid ester","Cyclobutanol","Carboxylic acid derivative","Polyol","Monocarboxylic acid or derivatives","Primary alcohol","Organic oxygen compound","Alcohol","Hydrocarbon derivative","Organic oxide","Organooxygen compound","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001776","name":"Melleolides and analogues","chemont_id":"CHEMONTID:0001776","description":"Compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001777","name":"Illudanes and illudins","chemont_id":"CHEMONTID:0001777","description":"Sesquiterpenoids containing either the illudane moiety (based on a 3,6,6,7b-tetramethyl-decahydro-1H-cyclobuta[e]indene ring system), the illudin moiety (2',2',4',6'-tetramethyl-octahydrospiro[cyclopropane-1,5'-indene]), or a derivative thereof."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004702","name":"p-Hydroxybenzoic acid alkyl esters","chemont_id":"CHEMONTID:0004702","description":"Aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl 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/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/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/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/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/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/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/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/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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"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)","enone (CHEBI:51689)","enol (CHEBI:33823)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","organic hydroxy compound (CHEBI:33822)","polyol (CHEBI:26191)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","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)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Prenol Lipids (PR)","Illudane and protoilludane sesquiterpenoids (PR010359)"]},"npclassifier":{"isglycoside":false,"class_results":["Protoilludane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}