{"id":1275,"npaid":"NPA001275","original_name":"8-O-methylaverufin","mol_formula":"C21H18O7","mol_weight":"382.3680","exact_mass":"382.1053","inchikey":"QZGXXZPRJHSVTD-QKVFXAPYSA-N","smiles":"C[C@]12CCC[C@H](O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C=C(C=C5C4=O)O)OC","cluster_id":850,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H18O7/c1-21-5-3-4-12(27-21)17-14(28-21)8-11-16(20(17)25)19(24)15-10(18(11)23)6-9(22)7-13(15)26-2/h6-8,12,22,25H,3-5H2,1-2H3/t12-,21-/m0/s1","m_plus_h":"383.1126","m_plus_na":"405.0945","origin_reference":{"doi":"10.1002/chin.200344204","pmid":12870811,"authors":"Maskey, Rajendra P; Grün-Wollny, Iris; Laatsch, Hartmut","title":"Isolation, structure elucidation and biological activity of 8-O-methylaverufin and 1,8-O-dimethylaverantin as new antifungal agents from Penicillium chrysogenum","journal":"Journal of Antibiotics","year":2003,"volume":"56","issue":"5","pages":"459-463"},"origin_organism":{"id":966,"type":"Fungus","genus":"Penicillium","species":"chrysogenum","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/chin.200344204","structure_smiles":"C[C@]12CCC[C@H](O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C=C(C=C5C4=O)O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00005721075%6-O-methylnidurufin%3"},{"external_db_name":"npmrd","external_db_code":"NP0004678"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000018","name":"Anthracenes","chemont_id":"CHEMONTID:0000018","description":"Organic compounds containing a system of three linearly fused benzene rings."},"smiles":"COC1=C2C(=O)C3=C(O)C4=C(O[C@@]5(C)CCC[C@@H]4O5)C=C3C(=O)C2=CC(O)=C1","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=QZGXXZPRJHSVTD-QKVFXAPYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000151","name":"Anthraquinones","chemont_id":"CHEMONTID:0000151","description":"Organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acetals","Aldehydes","Alkyl aryl ethers","Anisoles","Anthracenes","Anthraquinones","Aryl ketones","Benzenoids","Carbonyl compounds","Chemical entities","Ethers","Hydrocarbon derivatives","Hydroxyanthraquinones","Ketals","Ketones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Phenol ethers","Phenols","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as hydroxyanthraquinones. These are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.","substituents":["Hydroxyanthraquinone","Anisole","Aryl ketone","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Alkyl aryl ether","Ketal","Oxane","Vinylogous acid","Ketone","Acetal","Ether","Oxacycle","Organoheterocyclic compound","Aldehyde","Hydrocarbon derivative","Organic oxygen compound","Organooxygen compound","Organic oxide","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001598","name":"Hydroxyanthraquinones","chemont_id":"CHEMONTID:0001598","description":"Compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"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/C0004472","name":"Ketals","chemont_id":"CHEMONTID:0004472","description":"Acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals."},{"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/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"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/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/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/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aromatic ketone (CHEBI:76224)","methoxybenzene (CHEBI:51683)","ketal (CHEBI:59777)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","oxanes (CHEBI:46942)","enone (CHEBI:51689)","enol (CHEBI:33823)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aldehyde (CHEBI:17478)","hydroxyanthraquinones (CHEBI:37485)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","benzenoid aromatic compound (CHEBI:33836)","ether (CHEBI:25698)","acetal (CHEBI:59769)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","anthracenes (CHEBI:46955)","anthraquinone (CHEBI:22580)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Anthraquinones and anthrones"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}