{"id":25545,"npaid":"NPA025545","original_name":"Austalide V","mol_formula":"C24H30O5","mol_weight":"398.4990","exact_mass":"398.2093","inchikey":"IRHNVLPQCCHRLJ-UYADZXDASA-N","smiles":"CC1=C2C(=C(C3=C1COC3=O)O)C[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4(O2)C)(C)C)C","cluster_id":1779,"node_id":1443,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H30O5/c1-12-14-11-28-21(27)18(14)19(26)13-10-16-23(4)8-7-17(25)22(2,3)15(23)6-9-24(16,5)29-20(12)13/h15-16,26H,6-11H2,1-5H3/t15-,16+,23-,24-/m0/s1","m_plus_h":"399.2166","m_plus_na":"421.1985","origin_reference":{"doi":"10.1021/acs.jnatprod.9b00690","pmid":31710223,"authors":"Wang W; Lee J; Kim KJ; Sung Y; Park KH; Oh E; Park C; Son YJ; Kang H","title":"Austalides, Osteoclast Differentiation Inhibitors from a Marine-Derived Strain of the Fungus Penicillium rudallense.","journal":"Journal of Natural Products","year":2019,"volume":"82","issue":"11","pages":"3083-3088"},"origin_organism":{"id":9354,"type":"Fungus","genus":"Penicillium","species":"rudallense","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":"10.1021/acs.jnatprod.9b00690","structure_smiles":"CC1=C2C(=C(C3=C1COC3=O)O)C[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4(O2)C)(C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0020808"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002506","name":"Isoflavonoids","chemont_id":"CHEMONTID:0002506","description":"Natural products derived from 3-phenylchromen-4-one."},"smiles":"[H][C@@]12CC[C@]3(C)OC4=C(C)C5=C(C(=O)OC5)C(O)=C4C[C@]3([H])[C@@]1(C)CCC(=O)C2(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=IRHNVLPQCCHRLJ-UYADZXDASA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001612","name":"Isoflavans","chemont_id":"CHEMONTID:0001612","description":"Polycyclic compounds with a structure based on the 3-phenyl-3,4-dihydro-2H-1-benzopyran skeleton."},"ancestors":["1-benzopyrans","Alkyl aryl ethers","Benzenoids","Benzopyrans","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Dibenzopyrans","Ethers","Hydrocarbon derivatives","Isobenzofuranones","Isocoumarans","Isoflavanols","Isoflavans","Isoflavonoids","Ketones","Lactones","Monocarboxylic acids and derivatives","Naphthalenes","Naphthopyrans","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenylpropanoids and polyketides","Phthalides","Pyrans","Vinylogous acids","Xanthenes"],"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 isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton.","substituents":["Isoflavanol","Xanthene","Naphthopyran","Dibenzopyran","Isobenzofuranone","1-benzopyran","Phthalide","Naphthalene","Benzopyran","Chromane","Isocoumaran","Alkyl aryl ether","Benzenoid","Pyran","Vinylogous acid","Cyclic ketone","Lactone","Ketone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Ether","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001828","name":"Isoflavanols","chemont_id":"CHEMONTID:0001828","description":"Polycyclic compounds containing a hydroxylated isoflavan skeleton."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000200","name":"Xanthenes","chemont_id":"CHEMONTID:0000200","description":"Polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001640","name":"Naphthopyrans","chemont_id":"CHEMONTID:0001640","description":"Compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001873","name":"Phthalides","chemont_id":"CHEMONTID:0001873","description":"Compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},{"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/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},{"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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"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/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/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/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":["xanthenes (CHEBI:38835)","organic heterotricyclic compound (CHEBI:26979)","organooxygen compound (CHEBI:36963)","2-benzofurans (CHEBI:38831)","naphthalenes (CHEBI:25477)","aromatic ether (CHEBI:35618)","pyrans (CHEBI:26407)","enone (CHEBI:51689)","enol (CHEBI:33823)","lactone (CHEBI:25000)","cyclic ketone (CHEBI:3992)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","hydroxyisoflavans (CHEBI:76250)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","dibenzopyran (CHEBI:39203)","isobenzofuranone (CHEBI:55372)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","ketone (CHEBI:17087)","isoflavonoid (CHEBI:50753)","isoflavans (CHEBI:72572)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Isoflavonoids (PK1205)","Benzopyranoids (PK1311)","Isoflavans (PK1208)"]},"npclassifier":{"isglycoside":false,"class_results":["Tetraketide meroterpenoids"],"pathway_results":["Polyketides","Terpenoids"],"superclass_results":["Meroterpenoids"]}}