{"id":11764,"npaid":"NPA011764","original_name":"Pestaloficiol U","mol_formula":"C33H33ClO9","mol_weight":"609.0710","exact_mass":"608.1813","inchikey":"YZQIHIQIUVBGNF-UHFFFAOYSA-N","smiles":"CC1=CC(=C(C(=C1C2=CC(OC3=C(C=C(C=C23)O)CC=C(C)C)(C)C)O)C(=O)C4=C(C(=C(C=C4C(=O)OC)OC)Cl)O)O","cluster_id":4505,"node_id":3296,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C33H33ClO9/c1-15(2)8-9-17-11-18(35)12-19-21(14-33(4,5)43-31(17)19)24-16(3)10-22(36)26(28(24)37)29(38)25-20(32(40)42-7)13-23(41-6)27(34)30(25)39/h8,10-14,35-37,39H,9H2,1-7H3","m_plus_h":"609.1886","m_plus_na":"631.1705","origin_reference":{"doi":"10.1021/acs.orglett.6b00562","pmid":27015125,"authors":"Wu, Guangwei; Zhou, Haichuan; Zhang, Peng; Wang, Xiuna; Li, Wei; Zhang, Weiwei; Liu, Xingzhong; Liu, Hong-Wei; Keller, Nancy P.; An, Zhiqiang; Yin, Wen-Bing","title":"Polyketide Production of Pestaloficiols and Macrodiolide Ficiolides Revealed by Manipulations of Epigenetic Regulators in an Endophytic Fungus","journal":"Organic Letters","year":2016,"volume":"18","issue":"8","pages":"1832-1835"},"origin_organism":{"id":193,"type":"Fungus","genus":"Pestalotiopsis","species":"fici","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":"10.1021/acs.orglett.6b00562","structure_smiles":"CC1=CC(=C(C(=C1C2=CC(OC3=C(C=C(C=C23)O)CC=C(C)C)(C)C)O)C(=O)C4=C(C(=C(C=C4C(=O)OC)OC)Cl)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0015316"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001614","name":"Neoflavonoids","chemont_id":"CHEMONTID:0001614","description":"Compounds with a structure based on the 4-phenylchromene backbone."},"smiles":"COC(=O)C1=CC(OC)=C(Cl)C(O)=C1C(=O)C1=C(O)C=C(C)C(=C1O)C1=CC(C)(C)OC2=C1C=C(O)C=C2CC=C(C)C","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=YZQIHIQIUVBGNF-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003650","name":"Prenylated neoflavonoids","chemont_id":"CHEMONTID:0003650","description":"Neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","2,2-dimethyl-1-benzopyrans","4-halobenzoic acids and derivatives","Alkyl aryl ethers","Anisoles","Aryl chlorides","Aryl halides","Aryl ketones","Aryl-phenylketones","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzophenones","Benzopyrans","Benzoyl derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Chlorobenzenes","Chlorophenols","Cresols","Diphenylmethanes","Ethers","Halobenzenes","Halobenzoic acids and derivatives","Halophenols","Hydrocarbon derivatives","Ketones","M-methoxybenzoic acids and derivatives","Meta cresols","Methoxybenzenes","Methoxybenzoic acids and derivatives","Methoxyphenols","Methyl esters","Monocarboxylic acids and derivatives","Neoflavenes","Neoflavonoids","O-chlorophenols","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenols","Phenoxy compounds","Phenylketones","Phenylpropanoids and polyketides","Prenylated neoflavonoids","Resorcinols","Toluenes","Vinylogous acids","m-Hydroxybenzoic acid esters"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone.","substituents":["Prenylated neoflavonoid","Neoflavene","Benzophenone","Aryl-phenylketone","Diphenylmethane","2,2-dimethyl-1-benzopyran","M-hydroxybenzoic acid ester","M-methoxybenzoic acid or derivatives","1-benzopyran","Halobenzoic acid or derivatives","4-halobenzoic acid or derivatives","Methoxyphenol","Benzopyran","Benzoate ester","Benzoic acid or derivatives","Phenoxy compound","Methoxybenzene","Aryl ketone","Resorcinol","Phenol ether","2-chlorophenol","M-cresol","2-halophenol","Benzoyl","Anisole","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Toluene","Phenol","Halobenzene","Chlorobenzene","Alkyl aryl ether","Benzenoid","Monocyclic benzene moiety","Aryl halide","Aryl chloride","Vinylogous acid","Methyl ester","Ketone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Ether","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organochloride","Organohalogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003650","name":"Prenylated neoflavonoids","chemont_id":"CHEMONTID:0003650","description":"Neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002582","name":"Neoflavenes","chemont_id":"CHEMONTID:0002582","description":"Neoflavonoids with a structure based on a 4-phenylchromene skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000120","name":"Benzophenones","chemont_id":"CHEMONTID:0000120","description":"Organic compounds containing a ketone attached to two phenyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000369","name":"Diphenylmethanes","chemont_id":"CHEMONTID:0000369","description":"Compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004297","name":"Aryl-phenylketones","chemont_id":"CHEMONTID:0004297","description":"Aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003522","name":"2,2-dimethyl-1-benzopyrans","chemont_id":"CHEMONTID:0003522","description":"Organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004699","name":"m-Hydroxybenzoic acid esters","chemont_id":"CHEMONTID:0004699","description":"Benzoic acid esters where the benzene ring is meta-substituted with a hydroxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002347","name":"M-methoxybenzoic acids and derivatives","chemont_id":"CHEMONTID:0002347","description":"Benzoic acids  in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000190","name":"Methoxyphenols","chemont_id":"CHEMONTID:0000190","description":"Compounds containing a methoxy group attached to the benzene ring of a phenol moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003100","name":"4-halobenzoic acids and derivatives","chemont_id":"CHEMONTID:0003100","description":"Benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring."},{"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/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002771","name":"O-chlorophenols","chemont_id":"CHEMONTID:0002771","description":"Chlorophenols carrying a iodine at the C2 position of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004113","name":"Methoxybenzenes","chemont_id":"CHEMONTID:0004113","description":"Organic aromatic compounds containing a monocyclic benzene moiety carrying exactly or one more methoxy groups."},{"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/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"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/C0001099","name":"Chlorobenzenes","chemont_id":"CHEMONTID:0001099","description":"Compounds containing one or more chlorine atoms attached to a benzene moiety."},{"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/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/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"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/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"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/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/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["neoflavonoid (CHEBI:71971)","benzophenones (CHEBI:22726)","diarylmethane (CHEBI:51614)","aromatic ketone (CHEBI:76224)","1-benzopyran (CHEBI:38443)","benzoate ester (CHEBI:36054)","methoxybenzoic acid (CHEBI:25238)","methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","carbonyl compound (CHEBI:36586)","organohalogen compound (CHEBI:36684)","resorcinols (CHEBI:33572)","benzenes (CHEBI:22712)","monochlorophenol (CHEBI:38857)","hydroxytoluene (CHEBI:24751)","toluenes (CHEBI:27024)","organochlorine compound (CHEBI:36683)","aromatic ether (CHEBI:35618)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ketone (CHEBI:17087)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","benzenediols (CHEBI:33570)","halophenol (CHEBI:38856)","chlorophenol (CHEBI:23150)","ether (CHEBI:25698)","haloarene (CHEBI:50887)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Neoflavonoids (PK1210)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Miscellaneous meroterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}